Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_M062X_opt_toluene.com Output=isavuconazole_2113413_M062X_opt_toluene.log Initial command: /opt/g16/l1.exe "/tmp/Gau-41756.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= 41758. 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 2-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=toluene) ---------------------------------------------------------------------- 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=13,74=-55,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 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=13,74=-55,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ 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 = 0.00603 SCF Done: E(RM062X) = -1754.21478156 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97455 -25.28562 -25.27386 -19.67520 -14.87143 Alpha occ. eigenvalues -- -14.81128 -14.77930 -14.76921 -14.76716 -10.66383 Alpha occ. eigenvalues -- -10.66090 -10.65069 -10.64124 -10.63285 -10.62664 Alpha occ. eigenvalues -- -10.61392 -10.61334 -10.60870 -10.60335 -10.60078 Alpha occ. eigenvalues -- -10.59490 -10.59445 -10.59115 -10.58673 -10.58028 Alpha occ. eigenvalues -- -10.57888 -10.57832 -10.57371 -10.56840 -10.55132 Alpha occ. eigenvalues -- -8.31993 -6.23961 -6.23732 -6.23545 -1.38125 Alpha occ. eigenvalues -- -1.37427 -1.22202 -1.19358 -1.09619 -1.03282 Alpha occ. eigenvalues -- -1.02044 -1.01585 -0.98589 -0.96775 -0.95368 Alpha occ. eigenvalues -- -0.91057 -0.90650 -0.86583 -0.86413 -0.85691 Alpha occ. eigenvalues -- -0.84749 -0.81563 -0.75093 -0.73544 -0.73111 Alpha occ. eigenvalues -- -0.71784 -0.71069 -0.70800 -0.69808 -0.66556 Alpha occ. eigenvalues -- -0.65257 -0.64350 -0.64025 -0.63731 -0.62108 Alpha occ. eigenvalues -- -0.61642 -0.59954 -0.59674 -0.57890 -0.57214 Alpha occ. eigenvalues -- -0.56954 -0.56511 -0.55132 -0.54216 -0.53777 Alpha occ. eigenvalues -- -0.53387 -0.52494 -0.51546 -0.51140 -0.51109 Alpha occ. eigenvalues -- -0.50607 -0.49460 -0.49423 -0.47977 -0.47819 Alpha occ. eigenvalues -- -0.47440 -0.46411 -0.45430 -0.44786 -0.44423 Alpha occ. eigenvalues -- -0.44219 -0.43112 -0.42249 -0.41986 -0.40420 Alpha occ. eigenvalues -- -0.39907 -0.39342 -0.36884 -0.36649 -0.35930 Alpha occ. eigenvalues -- -0.35713 -0.34827 -0.34237 -0.33477 -0.32726 Alpha occ. eigenvalues -- -0.31032 -0.28712 -0.27105 Alpha virt. eigenvalues -- -0.06609 -0.03414 -0.00002 0.01772 0.03325 Alpha virt. eigenvalues -- 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0.000000 -0.000000 0.000000 0.000000 15 C 0.000004 -0.000000 -0.000000 0.000000 0.000000 -0.000001 16 C 0.000002 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.000230 0.000003 -0.000000 0.000000 -0.000000 -0.000020 22 C 0.012425 -0.000074 0.000002 0.000001 -0.000015 -0.000057 23 C -0.074747 -0.020122 0.000187 -0.000001 -0.000234 0.012549 24 C 0.340838 -0.047959 0.006356 0.000683 0.006408 -0.038898 25 C 4.813274 0.553147 -0.027517 -0.024394 -0.030675 0.504868 26 C 0.553147 4.942630 0.520387 -0.042009 -0.049246 -0.067757 27 C -0.027517 0.520387 4.830824 0.546605 -0.031150 -0.048004 28 C -0.024394 -0.042009 0.546605 4.897758 0.543727 -0.039715 29 C -0.030675 -0.049246 -0.031150 0.543727 4.854702 0.499910 30 C 0.504868 -0.067757 -0.048004 -0.039715 0.499910 4.971042 31 C 0.001070 0.005104 -0.037983 0.238902 -0.038102 0.004654 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 -0.006104 0.002673 0.000121 -0.000001 0.000003 -0.000205 38 H -0.034887 0.371278 -0.030935 0.003355 0.000566 0.004576 39 H 0.002537 -0.026971 0.378208 -0.039009 0.003754 0.000596 40 H 0.002694 0.000563 0.003818 -0.040080 0.378915 -0.026925 41 H -0.037853 0.004379 0.000511 0.003384 -0.033347 0.377225 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 0.001759 -0.000002 0.003645 2 F -0.000000 -0.000000 -0.000000 -0.001160 0.000410 0.000000 3 F 0.000000 0.000000 0.001829 -0.000010 -0.000008 0.000450 4 O 0.000000 0.000005 0.000000 0.005312 0.000000 0.001463 5 H -0.000000 -0.000041 -0.000012 0.000331 -0.000000 -0.000107 6 N 0.000000 -0.039910 -0.027958 0.000000 0.000000 0.000000 7 N 0.000000 -0.047994 0.002610 -0.000027 -0.000000 0.000006 8 N 0.000000 0.004894 -0.043733 0.000008 -0.000000 0.000114 9 N -0.000000 -0.000000 -0.000000 0.000082 -0.000001 -0.000820 10 N 0.891049 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.406226 0.005653 -0.000001 -0.000000 0.000000 12 C 0.000000 0.006052 0.395541 -0.000001 -0.000000 -0.000001 13 C 0.000000 -0.000111 0.001293 0.000214 0.000000 -0.004503 14 C -0.000000 0.000000 -0.000043 -0.003322 -0.000008 -0.026007 15 C 0.000000 0.000000 0.000090 -0.038505 0.000145 -0.021890 16 C 0.000000 0.000000 -0.000001 0.368863 0.002921 0.002300 17 C 0.000000 -0.000000 -0.000000 -0.021086 -0.042383 0.000102 18 C -0.000000 -0.000000 0.000000 0.005098 0.364833 0.000048 19 C -0.000000 0.000000 -0.000001 0.000696 -0.023280 0.000207 20 C 0.000000 0.000000 -0.000015 0.003331 0.003355 -0.007356 21 C -0.000000 0.000000 0.000004 -0.000638 0.000132 0.386394 22 C 0.000000 0.000000 0.000000 0.000889 -0.000008 -0.017921 23 C -0.000000 -0.000000 -0.000000 -0.000098 0.000000 0.000019 24 C -0.000002 0.000000 0.000000 0.000000 0.000000 0.000426 25 C 0.001070 -0.000000 -0.000000 0.000000 -0.000000 -0.000022 26 C 0.005104 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.037983 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.238902 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.038102 -0.000000 -0.000000 -0.000000 0.000000 0.000000 30 C 0.004654 -0.000000 0.000000 0.000000 -0.000000 -0.000006 31 C 4.694133 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.499713 -0.000091 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000091 0.472541 0.000000 -0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.508341 -0.000087 -0.000118 35 H -0.000000 -0.000000 -0.000000 -0.000087 0.521817 -0.000003 36 H 0.000000 0.000000 -0.000000 -0.000118 -0.000003 0.483361 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000201 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004704 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004887 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 0.001292 -0.000010 0.000000 0.001493 43 H -0.000000 -0.000001 -0.000012 -0.000008 -0.000000 0.000609 37 38 39 40 41 42 1 S -0.028330 0.000015 -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 0.007635 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002813 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000077 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 0.003609 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.035921 9 N 0.004217 0.000018 0.000001 -0.000003 0.014731 -0.000004 10 N 0.000000 -0.000000 0.000563 0.000539 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000237 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.001827 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.384282 14 C -0.000001 -0.000000 -0.000000 -0.000000 0.000001 -0.026936 15 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.001473 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000208 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 0.000129 20 C -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000270 21 C -0.000068 0.000000 0.000000 -0.000000 -0.000033 0.000958 22 C 0.002087 -0.000003 -0.000000 0.000000 -0.000288 0.000271 23 C 0.360451 0.004813 0.000005 0.000001 0.000607 -0.000000 24 C -0.004030 -0.010954 -0.000166 -0.000164 -0.010979 0.000000 25 C -0.006104 -0.034887 0.002537 0.002694 -0.037853 0.000000 26 C 0.002673 0.371278 -0.026971 0.000563 0.004379 -0.000000 27 C 0.000121 -0.030935 0.378208 0.003818 0.000511 -0.000000 28 C -0.000001 0.003355 -0.039009 -0.040080 0.003384 0.000000 29 C 0.000003 0.000566 0.003754 0.378915 -0.033347 -0.000000 30 C -0.000205 0.004576 0.000596 -0.026925 0.377225 -0.000000 31 C 0.000000 -0.000201 -0.004704 -0.004887 -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 0.001292 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 0.001493 37 H 0.477503 0.001756 -0.000000 0.000000 -0.000008 0.000000 38 H 0.001756 0.552114 -0.004109 0.000015 -0.000132 0.000000 39 H -0.000000 -0.004109 0.524819 -0.000132 0.000014 0.000000 40 H 0.000000 0.000015 -0.000132 0.525092 -0.003922 -0.000000 41 H -0.000008 -0.000132 0.000014 -0.003922 0.521844 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.507183 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.019513 43 1 S 0.000050 2 F -0.000000 3 F 0.000307 4 O 0.000052 5 H 0.000113 6 N -0.000143 7 N 0.000222 8 N -0.042671 9 N -0.000003 10 N 0.000000 11 C 0.000165 12 C 0.000990 13 C 0.387130 14 C -0.041620 15 C 0.005699 16 C -0.000083 17 C 0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000056 21 C -0.003691 22 C -0.000068 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 -0.000012 34 H -0.000008 35 H -0.000000 36 H 0.000609 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.019513 43 H 0.518511 Mulliken charges: 1 1 S 0.339596 2 F -0.295300 3 F -0.291251 4 O -0.588690 5 H 0.379347 6 N -0.502772 7 N -0.336845 8 N -0.285750 9 N -0.498739 10 N -0.494813 11 C 0.223296 12 C 0.286636 13 C -0.093310 14 C 0.295362 15 C -0.127581 16 C -0.136704 17 C 0.325478 18 C -0.172551 19 C -0.102007 20 C 0.331416 21 C -0.158132 22 C 0.088950 23 C -0.391814 24 C 0.253769 25 C 0.066663 26 C -0.151280 27 C -0.111697 28 C 0.048383 29 C -0.106326 30 C -0.143188 31 C 0.251143 32 H 0.171253 33 H 0.191015 34 H 0.170147 35 H 0.172166 36 H 0.198049 37 H 0.189937 38 H 0.142714 39 H 0.164593 40 H 0.164477 41 H 0.163873 42 H 0.176580 43 H 0.193907 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.339596 2 F -0.295300 3 F -0.291251 4 O -0.209343 6 N -0.502772 7 N -0.336845 8 N -0.285750 9 N -0.498739 10 N -0.494813 11 C 0.394549 12 C 0.477651 13 C 0.277177 14 C 0.295362 15 C -0.127581 16 C 0.033443 17 C 0.325478 18 C -0.000384 19 C -0.102007 20 C 0.331416 21 C 0.039917 22 C 0.088950 23 C -0.201876 24 C 0.253769 25 C 0.066663 26 C -0.008566 27 C 0.052896 28 C 0.048383 29 C 0.058151 30 C 0.020685 31 C 0.251143 Electronic spatial extent (au): = 99977.3465 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6548 Y= -3.9204 Z= -2.8677 Tot= 5.5355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -160.5520 YY= -230.9231 ZZ= -291.1765 XY= 22.3702 XZ= 26.6938 YZ= -63.3604 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 66.9985 YY= -3.3726 ZZ= -63.6260 XY= 22.3702 XZ= 26.6938 YZ= -63.3604 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -973.1095 YYY= -4599.7471 ZZZ= -6137.4741 XYY= -180.2771 XXY= -1194.2651 XXZ= -1091.0614 XZZ= -180.3995 YZZ= -2828.7412 YYZ= -1987.7444 XYZ= 260.5553 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7513.8529 YYYY= -68858.0382 ZZZZ= -113951.3494 XXXY= -6917.9203 XXXZ= -3971.9675 YYYX= -6513.8848 YYYZ= -36056.1643 ZZZX= -3017.8048 ZZZY= -56431.2870 XXYY= -10591.1379 XXZZ= -12222.5485 YYZZ= -37701.5940 XXYZ= -8227.0568 YYXZ= 766.5813 ZZXY= -556.8325 N-N= 2.863366196036D+03 E-N=-9.832470320110D+03 KE= 1.742184447199D+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 -0.000190728 0.000558114 0.000535271 2 9 -0.001312410 -0.000520773 -0.000412622 3 9 -0.000926283 0.000240445 0.000226477 4 8 0.000210462 -0.000225720 -0.003531391 5 1 -0.000823081 0.000650256 0.003286541 6 7 -0.000282825 -0.000377108 -0.000875251 7 7 0.000633161 0.000751467 -0.000487171 8 7 -0.000251075 0.000148462 -0.001578864 9 7 0.000171344 0.000627956 0.000198220 10 7 -0.000146875 0.000259135 0.000585142 11 6 -0.001077854 -0.002246937 -0.001067913 12 6 0.000494519 0.001749063 0.003036917 13 6 0.000788682 0.000794073 0.000951314 14 6 0.000998709 -0.000990646 0.000608208 15 6 -0.000837379 0.000513618 -0.000723817 16 6 0.000190156 -0.000065558 0.000203399 17 6 0.001585125 0.001048180 0.000526846 18 6 -0.001451685 -0.000862966 0.000497769 19 6 0.000478915 0.001821164 -0.000348285 20 6 0.001033985 -0.001976582 0.000024141 21 6 0.000855600 0.000205442 0.000119127 22 6 0.000297536 -0.000049706 -0.001359789 23 6 -0.000541991 -0.000761707 0.000709368 24 6 -0.000144233 -0.000427900 -0.000335768 25 6 -0.000089720 0.000248296 0.000235050 26 6 -0.000239790 -0.000975170 0.000052407 27 6 -0.000421225 -0.000483526 0.000819904 28 6 0.000165722 -0.000177838 -0.000718330 29 6 0.000223548 0.001185003 0.000388914 30 6 0.000117178 0.000328633 -0.000038827 31 6 0.000301206 -0.000445872 -0.001111923 32 1 -0.000015958 0.000026433 0.000253039 33 1 0.000104434 -0.000424090 0.000274894 34 1 0.000182943 0.000116808 0.000037842 35 1 0.000130148 -0.000083701 -0.000356296 36 1 -0.000078590 -0.000313042 -0.000373306 37 1 0.000197633 0.000051707 -0.000217246 38 1 -0.000003212 0.000372671 0.000241909 39 1 0.000106270 -0.000086353 -0.000391228 40 1 0.000053148 -0.000242747 -0.000307020 41 1 -0.000167393 0.000080697 0.000471310 42 1 0.000001083 -0.000515204 0.000036574 43 1 -0.000319198 0.000475522 -0.000085535 ------------------------------------------------------------------- Cartesian Forces: Max 0.003531391 RMS 0.000826884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003437654 RMS 0.000465838 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=-1.75289703D-04 EMin= 5.45476103D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01126426 RMS(Int)= 0.00005812 Iteration 2 RMS(Cart)= 0.00008939 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29665 -0.00001 0.00000 -0.00010 -0.00010 3.29655 R2 3.24108 -0.00020 0.00000 -0.00070 -0.00070 3.24038 R3 2.52860 0.00147 0.00000 0.00254 0.00254 2.53115 R4 2.55378 -0.00088 0.00000 -0.00160 -0.00160 2.55218 R5 1.85559 -0.00344 0.00000 -0.00674 -0.00674 1.84885 R6 2.60942 -0.00019 0.00000 -0.00039 -0.00039 2.60902 R7 2.55736 0.00110 0.00000 0.00227 0.00228 2.55963 R8 2.49118 0.00230 0.00000 0.00384 0.00384 2.49502 R9 2.55366 0.00040 0.00000 0.00046 0.00046 2.55412 R10 2.49675 -0.00033 0.00000 -0.00055 -0.00055 2.49620 R11 2.53959 -0.00132 0.00000 -0.00248 -0.00248 2.53711 R12 2.74635 0.00046 0.00000 0.00122 0.00122 2.74757 R13 2.45501 0.00073 0.00000 0.00112 0.00112 2.45614 R14 2.60176 0.00098 0.00000 0.00206 0.00206 2.60382 R15 2.18717 0.00066 0.00000 0.00051 0.00051 2.18768 R16 2.04201 -0.00019 0.00000 -0.00053 -0.00053 2.04148 R17 2.04222 -0.00027 0.00000 -0.00075 -0.00075 2.04147 R18 2.86609 -0.00002 0.00000 -0.00008 -0.00008 2.86601 R19 2.05622 -0.00046 0.00000 -0.00132 -0.00132 2.05490 R20 2.06829 -0.00055 0.00000 -0.00161 -0.00161 2.06668 R21 2.92950 0.00067 0.00000 0.00261 0.00261 2.93211 R22 2.78588 -0.00046 0.00000 -0.00160 -0.00160 2.78428 R23 2.81022 -0.00045 0.00000 -0.00157 -0.00157 2.80864 R24 2.79273 -0.00046 0.00000 -0.00137 -0.00137 2.79136 R25 2.97103 0.00006 0.00000 0.00043 0.00044 2.97147 R26 2.54339 0.00004 0.00000 -0.00005 -0.00005 2.54334 R27 2.04699 -0.00015 0.00000 -0.00042 -0.00042 2.04656 R28 2.75664 -0.00048 0.00000 -0.00129 -0.00129 2.75535 R29 2.53085 0.00112 0.00000 0.00211 0.00211 2.53296 R30 2.05701 -0.00026 0.00000 -0.00075 -0.00075 2.05626 R31 2.50603 0.00126 0.00000 0.00221 0.00221 2.50824 R32 2.79236 -0.00004 0.00000 -0.00011 -0.00011 2.79224 R33 2.05257 -0.00041 0.00000 -0.00117 -0.00117 2.05139 R34 2.58483 0.00005 0.00000 0.00011 0.00011 2.58494 R35 2.04171 -0.00024 0.00000 -0.00066 -0.00066 2.04104 R36 2.78647 0.00025 0.00000 0.00072 0.00072 2.78719 R37 2.64605 0.00052 0.00000 0.00117 0.00117 2.64723 R38 2.64557 0.00057 0.00000 0.00125 0.00125 2.64683 R39 2.61870 -0.00031 0.00000 -0.00062 -0.00062 2.61808 R40 2.05104 -0.00040 0.00000 -0.00114 -0.00114 2.04990 R41 2.64473 0.00034 0.00000 0.00074 0.00074 2.64547 R42 2.04958 -0.00027 0.00000 -0.00076 -0.00076 2.04883 R43 2.64322 0.00010 0.00000 0.00019 0.00019 2.64341 R44 2.71916 -0.00058 0.00000 -0.00145 -0.00145 2.71770 R45 2.62103 -0.00041 0.00000 -0.00088 -0.00088 2.62016 R46 2.04995 -0.00029 0.00000 -0.00081 -0.00081 2.04914 R47 2.04839 -0.00036 0.00000 -0.00100 -0.00100 2.04738 A1 1.55006 0.00085 0.00000 0.00303 0.00302 1.55308 A2 1.86897 0.00053 0.00000 0.00332 0.00332 1.87230 A3 1.79265 0.00064 0.00000 0.00416 0.00416 1.79681 A4 1.79222 0.00102 0.00000 0.00337 0.00337 1.79560 A5 1.90837 0.00053 0.00000 0.00150 0.00150 1.90986 A6 2.09352 0.00028 0.00000 0.00145 0.00146 2.09497 A7 2.28127 -0.00082 0.00000 -0.00294 -0.00294 2.27833 A8 1.95051 -0.00012 0.00000 0.00002 0.00002 1.95053 A9 2.00332 -0.00133 0.00000 -0.00542 -0.00542 1.99789 A10 2.15574 0.00084 0.00000 0.00378 0.00378 2.15952 A11 2.12413 0.00050 0.00000 0.00164 0.00164 2.12577 A12 1.92818 -0.00086 0.00000 -0.00359 -0.00359 1.92459 A13 2.21274 0.00076 0.00000 0.00386 0.00386 2.21660 A14 2.14217 0.00010 0.00000 -0.00023 -0.00023 2.14194 A15 1.92935 -0.00055 0.00000 -0.00231 -0.00231 1.92704 A16 1.88607 0.00015 0.00000 0.00095 0.00095 1.88701 A17 1.90034 0.00030 0.00000 0.00193 0.00193 1.90227 A18 1.95863 0.00027 0.00000 0.00161 0.00161 1.96024 A19 1.87485 0.00000 0.00000 -0.00081 -0.00081 1.87405 A20 1.91404 -0.00017 0.00000 -0.00136 -0.00136 1.91268 A21 1.97470 0.00048 0.00000 0.00284 0.00283 1.97753 A22 2.01672 -0.00087 0.00000 -0.00612 -0.00612 2.01060 A23 1.99852 -0.00025 0.00000 0.00131 0.00131 1.99984 A24 2.12099 0.00047 0.00000 0.00257 0.00257 2.12356 A25 2.10537 -0.00012 0.00000 -0.00226 -0.00226 2.10312 A26 2.03939 -0.00013 0.00000 -0.00111 -0.00112 2.03828 A27 2.14309 0.00036 0.00000 0.00344 0.00343 2.14652 A28 1.94214 -0.00014 0.00000 -0.00057 -0.00057 1.94157 A29 2.07893 -0.00005 0.00000 -0.00223 -0.00223 2.07670 A30 2.10483 0.00024 0.00000 0.00152 0.00152 2.10635 A31 2.10247 0.00030 0.00000 0.00040 0.00040 2.10287 A32 2.08414 -0.00031 0.00000 -0.00122 -0.00122 2.08292 A33 2.09646 0.00001 0.00000 0.00084 0.00083 2.09730 A34 2.11409 -0.00018 0.00000 -0.00037 -0.00037 2.11372 A35 2.07521 -0.00010 0.00000 0.00005 0.00005 2.07525 A36 2.07644 0.00029 0.00000 0.00077 0.00077 2.07722 A37 2.00046 -0.00014 0.00000 -0.00024 -0.00025 2.00021 A38 2.07023 0.00009 0.00000 0.00106 0.00104 2.07127 A39 2.18678 0.00008 0.00000 0.00114 0.00112 2.18790 A40 2.18365 -0.00068 0.00000 -0.00226 -0.00225 2.18139 A41 2.06444 0.00038 0.00000 0.00168 0.00168 2.06612 A42 2.14292 -0.00075 0.00000 -0.00281 -0.00281 2.14011 A43 2.06275 0.00038 0.00000 0.00156 0.00156 2.06431 A44 2.18204 -0.00041 0.00000 -0.00052 -0.00052 2.18152 A45 2.03695 0.00008 0.00000 -0.00163 -0.00163 2.03532 A46 2.14188 -0.00084 0.00000 -0.00412 -0.00412 2.13776 A47 1.93932 0.00038 0.00000 0.00131 0.00131 1.94064 A48 1.94132 0.00036 0.00000 0.00251 0.00251 1.94383 A49 1.99478 -0.00058 0.00000 -0.00218 -0.00218 1.99259 A50 2.19252 0.00000 0.00000 -0.00005 -0.00005 2.19248 A51 2.09583 0.00058 0.00000 0.00224 0.00224 2.09807 A52 1.93490 -0.00052 0.00000 -0.00246 -0.00247 1.93243 A53 2.10286 0.00009 0.00000 0.00016 0.00016 2.10302 A54 2.24541 0.00043 0.00000 0.00230 0.00230 2.24772 A55 1.99440 0.00037 0.00000 0.00170 0.00169 1.99609 A56 2.07696 0.00028 0.00000 0.00102 0.00102 2.07798 A57 2.21180 -0.00065 0.00000 -0.00270 -0.00270 2.20910 A58 2.11996 -0.00058 0.00000 -0.00238 -0.00238 2.11758 A59 2.08601 0.00025 0.00000 0.00092 0.00092 2.08693 A60 2.07721 0.00033 0.00000 0.00146 0.00146 2.07868 A61 2.10798 -0.00026 0.00000 -0.00097 -0.00097 2.10701 A62 2.09771 0.00032 0.00000 0.00168 0.00168 2.09939 A63 2.07745 -0.00006 0.00000 -0.00070 -0.00070 2.07674 A64 2.08988 -0.00040 0.00000 -0.00168 -0.00168 2.08821 A65 2.10499 -0.00012 0.00000 -0.00117 -0.00117 2.10382 A66 2.08830 0.00052 0.00000 0.00285 0.00285 2.09115 A67 2.09401 0.00089 0.00000 0.00361 0.00361 2.09762 A68 2.09308 -0.00038 0.00000 -0.00153 -0.00153 2.09155 A69 2.09610 -0.00052 0.00000 -0.00209 -0.00209 2.09401 A70 2.09197 -0.00056 0.00000 -0.00252 -0.00252 2.08945 A71 2.08737 0.00056 0.00000 0.00301 0.00301 2.09037 A72 2.10385 0.00000 0.00000 -0.00049 -0.00049 2.10336 A73 2.10531 -0.00000 0.00000 0.00009 0.00009 2.10539 A74 2.07364 0.00037 0.00000 0.00225 0.00225 2.07589 A75 2.10424 -0.00037 0.00000 -0.00234 -0.00234 2.10190 A76 3.14051 0.00003 0.00000 0.00175 0.00175 3.14225 A77 3.14166 0.00000 0.00000 0.00026 0.00026 3.14192 D1 0.01254 -0.00009 0.00000 -0.00504 -0.00504 0.00750 D2 -3.14067 -0.00006 0.00000 -0.00333 -0.00333 3.13919 D3 -0.01421 0.00009 0.00000 0.00528 0.00528 -0.00892 D4 3.12416 0.00005 0.00000 0.00312 0.00312 3.12728 D5 -0.86719 -0.00009 0.00000 -0.00087 -0.00087 -0.86806 D6 1.69092 0.00020 0.00000 -0.00097 -0.00097 1.68995 D7 2.91162 -0.00020 0.00000 -0.00254 -0.00255 2.90908 D8 -0.00814 0.00002 0.00000 0.00040 0.00040 -0.00774 D9 3.13378 0.00002 0.00000 0.00115 0.00115 3.13493 D10 0.00832 -0.00007 0.00000 -0.00306 -0.00306 0.00526 D11 -3.11897 -0.00016 0.00000 -0.00626 -0.00627 -3.12524 D12 0.00099 -0.00009 0.00000 -0.00413 -0.00414 -0.00315 D13 3.13513 -0.00006 0.00000 -0.00260 -0.00261 3.13252 D14 0.00454 0.00004 0.00000 0.00232 0.00232 0.00685 D15 -3.13737 0.00004 0.00000 0.00158 0.00158 -3.13579 D16 -0.00620 0.00011 0.00000 0.00475 0.00475 -0.00146 D17 3.12177 0.00020 0.00000 0.00784 0.00783 3.12961 D18 -3.13928 0.00008 0.00000 0.00298 0.00298 -3.13630 D19 -0.01130 0.00016 0.00000 0.00607 0.00606 -0.00524 D20 -0.87352 0.00012 0.00000 0.00605 0.00605 -0.86747 D21 -3.02313 0.00003 0.00000 0.00489 0.00490 -3.01823 D22 1.18213 -0.00002 0.00000 0.00489 0.00489 1.18702 D23 2.25880 0.00015 0.00000 0.00798 0.00798 2.26678 D24 0.10919 0.00007 0.00000 0.00682 0.00682 0.11601 D25 -1.96874 0.00002 0.00000 0.00681 0.00681 -1.96192 D26 -0.00713 0.00006 0.00000 0.00330 0.00330 -0.00383 D27 -3.13781 0.00004 0.00000 0.00171 0.00171 -3.13611 D28 -0.00430 0.00001 0.00000 0.00094 0.00094 -0.00335 D29 -3.13788 -0.00002 0.00000 -0.00152 -0.00152 -3.13939 D30 1.18673 -0.00001 0.00000 0.00805 0.00805 1.19479 D31 -1.33230 0.00018 0.00000 0.01139 0.01138 -1.32092 D32 -2.63530 0.00007 0.00000 0.01144 0.01144 -2.62386 D33 -2.98955 -0.00002 0.00000 0.00874 0.00874 -2.98081 D34 0.77460 0.00017 0.00000 0.01207 0.01207 0.78667 D35 -0.52839 0.00006 0.00000 0.01212 0.01213 -0.51627 D36 -0.88449 -0.00007 0.00000 0.00750 0.00750 -0.87698 D37 2.87966 0.00012 0.00000 0.01084 0.01083 2.89050 D38 1.57667 0.00001 0.00000 0.01089 0.01089 1.58756 D39 -0.05037 0.00013 0.00000 0.00652 0.00652 -0.04385 D40 -2.56515 0.00003 0.00000 0.00371 0.00371 -2.56144 D41 2.45482 0.00040 0.00000 0.00614 0.00614 2.46096 D42 -0.05996 0.00029 0.00000 0.00333 0.00333 -0.05663 D43 0.07361 0.00018 0.00000 0.00336 0.00336 0.07697 D44 2.65577 0.00037 0.00000 0.00485 0.00486 2.66062 D45 -2.37896 -0.00016 0.00000 -0.00059 -0.00059 -2.37955 D46 0.20320 0.00002 0.00000 0.00090 0.00091 0.20411 D47 -2.89420 -0.00027 0.00000 -0.00327 -0.00326 -2.89746 D48 0.26344 -0.00030 0.00000 -0.00466 -0.00466 0.25879 D49 -0.31023 -0.00001 0.00000 0.00067 0.00067 -0.30956 D50 2.84741 -0.00003 0.00000 -0.00072 -0.00072 2.84669 D51 2.26173 0.00015 0.00000 -0.00082 -0.00082 2.26091 D52 -0.86381 0.00012 0.00000 -0.00221 -0.00221 -0.86602 D53 0.11407 0.00008 0.00000 0.00042 0.00042 0.11449 D54 3.08753 0.00009 0.00000 0.00295 0.00295 3.09048 D55 -2.43118 -0.00001 0.00000 -0.00198 -0.00198 -2.43317 D56 0.54228 -0.00001 0.00000 0.00055 0.00055 0.54282 D57 1.28966 -0.00006 0.00000 0.00094 0.00094 1.29060 D58 -2.02006 -0.00006 0.00000 0.00347 0.00347 -2.01659 D59 -0.18528 -0.00016 0.00000 -0.00187 -0.00187 -0.18715 D60 -2.54486 -0.00026 0.00000 -0.00288 -0.00288 -2.54774 D61 2.33284 -0.00013 0.00000 -0.00435 -0.00435 2.32849 D62 -0.02674 -0.00022 0.00000 -0.00536 -0.00536 -0.03210 D63 3.14098 -0.00015 0.00000 -0.00396 -0.00396 3.13703 D64 -0.20241 -0.00011 0.00000 -0.00136 -0.00136 -0.20377 D65 -0.01677 -0.00012 0.00000 -0.00257 -0.00257 -0.01934 D66 2.92302 -0.00009 0.00000 0.00002 0.00002 2.92305 D67 -2.81885 0.00003 0.00000 0.00330 0.00330 -2.81555 D68 0.55155 -0.00012 0.00000 -0.00541 -0.00541 0.54614 D69 0.52000 0.00001 0.00000 0.00081 0.00081 0.52081 D70 -2.39279 -0.00014 0.00000 -0.00790 -0.00790 -2.40069 D71 -0.28939 0.00006 0.00000 0.00047 0.00047 -0.28893 D72 2.60576 0.00022 0.00000 0.00982 0.00982 2.61559 D73 2.71296 0.00008 0.00000 0.00208 0.00207 2.71504 D74 -0.25244 -0.00004 0.00000 -0.00106 -0.00106 -0.25350 D75 -0.15496 0.00009 0.00000 -0.00112 -0.00112 -0.15609 D76 2.97440 0.00012 0.00000 0.00065 0.00065 2.97505 D77 1.16137 -0.00013 0.00000 -0.00202 -0.00202 1.15935 D78 -1.99245 -0.00010 0.00000 -0.00025 -0.00025 -1.99270 D79 -2.76300 -0.00002 0.00000 -0.00148 -0.00148 -2.76448 D80 0.36636 0.00000 0.00000 0.00030 0.00030 0.36666 D81 0.01368 -0.00009 0.00000 -0.00474 -0.00473 0.00895 D82 -3.13666 -0.00004 0.00000 -0.00203 -0.00203 -3.13869 D83 -3.12435 -0.00004 0.00000 -0.00234 -0.00234 -3.12669 D84 0.00850 -0.00000 0.00000 0.00036 0.00036 0.00886 D85 -3.01496 0.00003 0.00000 0.00200 0.00199 -3.01296 D86 0.12742 0.00003 0.00000 0.00183 0.00183 0.12925 D87 0.13575 -0.00001 0.00000 -0.00083 -0.00082 0.13493 D88 -3.00505 -0.00002 0.00000 -0.00099 -0.00099 -3.00604 D89 -3.13436 0.00001 0.00000 0.00050 0.00050 -3.13386 D90 0.01771 -0.00001 0.00000 -0.00039 -0.00039 0.01732 D91 0.00645 0.00001 0.00000 0.00066 0.00067 0.00712 D92 -3.12466 -0.00000 0.00000 -0.00022 -0.00022 -3.12489 D93 3.13556 -0.00001 0.00000 -0.00023 -0.00023 3.13533 D94 -0.00505 -0.00000 0.00000 -0.00005 -0.00005 -0.00510 D95 -0.00527 -0.00001 0.00000 -0.00039 -0.00039 -0.00566 D96 3.13731 -0.00000 0.00000 -0.00021 -0.00021 3.13710 D97 -0.00340 -0.00000 0.00000 -0.00022 -0.00022 -0.00362 D98 -3.13982 -0.00002 0.00000 -0.00081 -0.00081 -3.14063 D99 3.12784 0.00002 0.00000 0.00067 0.00067 3.12851 D100 -0.00858 0.00000 0.00000 0.00008 0.00008 -0.00850 D101 -0.00091 -0.00001 0.00000 -0.00050 -0.00050 -0.00141 D102 -3.14020 0.00000 0.00000 0.00013 0.00013 -3.14007 D103 3.13556 0.00000 0.00000 0.00008 0.00008 3.13563 D104 -0.00373 0.00001 0.00000 0.00070 0.00070 -0.00302 D105 0.00208 0.00002 0.00000 0.00077 0.00077 0.00285 D106 -3.14061 0.00001 0.00000 0.00050 0.00050 -3.14012 D107 3.14136 0.00000 0.00000 0.00014 0.00014 3.14150 D108 -0.00133 -0.00000 0.00000 -0.00013 -0.00013 -0.00147 D109 0.00106 -0.00001 0.00000 -0.00032 -0.00032 0.00074 D110 -3.14154 -0.00001 0.00000 -0.00051 -0.00050 3.14115 D111 -3.13943 -0.00000 0.00000 -0.00005 -0.00005 -3.13947 D112 0.00117 -0.00001 0.00000 -0.00023 -0.00023 0.00094 Item Value Threshold Converged? Maximum Force 0.003438 0.000002 NO RMS Force 0.000466 0.000001 NO Maximum Displacement 0.061018 0.000006 NO RMS Displacement 0.011283 0.000004 NO Predicted change in Energy=-8.787983D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.563023 5.344344 7.255094 2 9 0 -1.135399 7.958336 3.813379 3 9 0 3.861215 9.621533 3.802308 4 8 0 3.095123 5.643975 4.899362 5 1 0 3.284367 5.385234 3.974999 6 7 0 5.314518 7.395387 0.970522 7 7 0 4.436647 5.993538 2.495638 8 7 0 4.976325 7.072593 3.104870 9 7 0 2.029707 7.555973 8.471580 10 7 0 -0.309524 9.366167 15.491129 11 6 0 4.659761 6.235416 1.216352 12 6 0 5.493116 7.896181 2.179044 13 6 0 4.923854 7.192772 4.552895 14 6 0 3.512588 6.950994 5.052919 15 6 0 2.400068 8.021930 4.901701 16 6 0 1.040527 7.531116 4.555658 17 6 0 0.092264 8.387815 4.133462 18 6 0 0.326086 9.821229 4.262371 19 6 0 1.614189 10.185127 4.191657 20 6 0 2.646235 9.362388 4.332084 21 6 0 3.031546 7.607808 6.280937 22 6 0 2.249014 6.945732 7.345163 23 6 0 0.944508 5.553212 8.840693 24 6 0 1.290911 6.779656 9.337644 25 6 0 0.946069 7.318769 10.666484 26 6 0 0.331497 6.520038 11.639478 27 6 0 0.004757 7.041935 12.880559 28 6 0 0.295792 8.380960 13.167077 29 6 0 0.914725 9.187351 12.206150 30 6 0 1.236065 8.655805 10.966529 31 6 0 -0.039876 8.926460 14.454719 32 1 0 4.339696 5.551793 0.443516 33 1 0 5.969763 8.832333 2.430985 34 1 0 0.814477 6.477070 4.659414 35 1 0 -0.489085 10.454331 4.606899 36 1 0 3.652474 8.402492 6.682614 37 1 0 0.363637 4.772679 9.309647 38 1 0 0.112318 5.477876 11.433161 39 1 0 -0.470034 6.420836 13.631745 40 1 0 1.138323 10.223269 12.435742 41 1 0 1.715225 9.270047 10.213581 42 1 0 5.294771 8.178336 4.824078 43 1 0 5.563738 6.425160 4.997158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.095080 0.000000 3 F 5.958000 5.266165 0.000000 4 O 2.826054 4.942969 4.196593 0.000000 5 H 3.704554 5.116766 4.278878 0.978370 0.000000 6 N 7.601074 7.071080 3.884176 4.840345 4.145975 7 N 5.597463 6.053475 3.898827 2.774846 1.971368 8 N 5.644628 6.216083 2.868272 2.966492 2.543035 9 N 2.566892 5.646116 5.424303 4.189461 5.148351 10 N 9.354880 11.791264 12.413252 11.731661 12.703745 11 C 6.844721 6.580037 4.334816 4.045054 3.197601 12 C 6.908240 6.827306 2.876616 4.268833 3.795903 13 C 4.691881 6.152033 2.755261 2.421378 2.507803 14 C 3.351373 4.914772 2.969402 1.380636 1.914576 15 C 3.661772 3.699732 2.429474 2.477454 2.931369 16 C 3.513108 2.338407 3.590775 2.810836 3.158606 17 C 4.601134 1.339426 3.979537 4.139133 4.385216 18 C 5.525297 2.409959 3.570528 5.052007 5.339668 19 C 5.728913 3.558360 2.349118 4.828672 5.086787 20 C 5.085471 4.067084 1.350554 3.788127 4.043819 21 C 2.868590 4.855424 3.299552 2.401964 3.212647 22 C 1.744460 4.995309 4.723444 2.896966 3.855530 23 C 1.714734 5.948489 7.102376 4.490821 5.401679 24 C 2.543852 6.147664 6.732212 4.923748 5.888653 25 C 3.989558 7.190731 7.804980 6.378327 7.347256 26 C 4.703375 8.091249 9.137802 7.337184 8.291650 27 C 6.079134 9.184416 10.195158 8.672033 9.633768 28 C 6.765978 9.471990 10.097038 9.147811 10.119301 29 C 6.300949 8.726517 8.915990 8.408258 9.371400 30 C 4.984720 7.568214 7.690911 7.024083 7.985842 31 C 8.199722 10.741301 11.365540 10.578646 11.550558 32 H 7.358705 6.864699 5.298416 4.627313 3.689558 33 H 7.406582 7.290967 2.636160 4.951976 4.634417 34 H 2.929325 2.590741 4.461490 2.439871 2.785836 35 H 6.110324 2.697664 4.501781 6.005965 6.350904 36 H 3.747774 5.599421 3.134613 3.331673 4.070692 37 H 2.446736 6.527210 8.128666 5.260302 6.112639 38 H 4.424773 8.109905 9.458015 7.184374 8.105224 39 H 6.778926 9.960268 11.208123 9.464057 10.412528 40 H 7.129053 9.200265 9.072619 9.033051 9.979792 41 H 4.918024 7.128059 6.770025 6.579775 7.514911 42 H 5.278948 6.512833 2.276382 3.356651 3.544584 43 H 4.719338 6.973549 3.813535 2.591114 2.705880 6 7 8 9 10 6 N 0.000000 7 N 2.249848 0.000000 8 N 2.184951 1.351583 0.000000 9 N 8.190338 6.629211 6.141480 0.000000 10 N 15.695918 14.240209 13.660896 7.617275 0.000000 11 C 1.354500 1.320930 2.089875 7.829392 15.435824 12 C 1.320310 2.199184 1.342581 7.190754 14.595996 13 C 3.609303 2.430605 1.453950 4.885089 12.318964 14 C 4.484462 2.882758 2.439714 3.775205 11.375317 15 C 4.933634 3.748489 3.281302 3.619160 11.012940 16 C 5.580199 4.259279 4.219661 4.039002 11.170254 17 C 6.185550 5.223857 5.161575 4.823372 11.406806 18 C 6.450227 5.888062 5.524449 5.074559 11.255935 19 C 5.643650 5.330306 4.708814 5.040124 11.491277 20 C 4.721115 4.234060 3.489776 4.558362 11.543865 21 C 5.784254 4.348410 3.762449 2.409415 9.954005 22 C 7.087704 5.404656 5.043253 1.299732 8.874761 23 C 9.188590 7.255939 7.173823 2.307586 7.767852 24 C 9.304690 7.571438 7.246761 1.377880 6.864169 25 C 10.634890 8.983490 8.572139 2.459297 5.389393 26 C 11.807766 10.036895 9.732383 3.740676 4.831830 27 C 13.044825 11.339637 10.967293 4.878909 3.509403 28 C 13.225540 11.692993 11.174400 5.072944 2.595816 29 C 12.198715 10.811957 10.188331 4.225115 3.510249 30 C 10.869342 9.438612 8.848830 2.839766 4.833784 31 C 14.588943 13.101943 12.546639 6.477604 1.157670 32 H 2.151012 2.101367 3.130645 8.590844 16.204795 33 H 2.151072 3.226977 2.130194 7.324064 14.501096 34 H 5.890806 4.246863 4.482436 4.144083 11.266602 35 H 7.500812 6.972728 6.600224 5.447986 10.939964 36 H 6.033626 4.893747 4.039983 2.559368 9.706495 37 H 10.046433 8.031850 8.066334 3.350354 7.730718 38 H 11.840884 9.942084 9.775587 4.094610 5.635944 39 H 13.954116 12.176657 11.870244 5.845045 3.486840 40 H 12.525525 11.294920 10.569871 4.860413 3.488019 41 H 10.094721 8.815231 8.123875 2.464045 5.653438 42 H 3.932339 3.306259 2.068756 4.934799 12.108057 43 H 4.149367 2.777452 2.084461 5.083278 12.380152 11 12 13 14 15 11 C 0.000000 12 C 2.092701 0.000000 13 C 3.481206 2.540474 0.000000 14 C 4.067838 3.615940 1.516625 0.000000 15 C 4.677569 4.122574 2.679303 1.551604 0.000000 16 C 5.092020 5.060347 3.898040 2.587451 1.486269 17 C 5.831328 5.764603 4.994828 3.822103 2.459679 18 C 6.396642 5.894426 5.304023 4.360850 2.819153 19 C 5.807596 4.933148 4.476445 3.847767 2.408566 20 C 4.851807 3.858766 3.153338 2.661766 1.477122 21 C 5.494049 4.792495 2.596000 1.473375 1.572436 22 C 6.624091 6.173843 3.874605 2.617447 2.674234 23 C 8.508765 8.399816 6.075242 4.784983 4.871230 24 C 8.809128 8.375601 6.021857 4.829500 4.738255 25 C 10.211276 9.646018 7.294835 6.183396 5.986758 26 C 11.289661 10.864432 8.471244 7.327197 7.206407 27 C 12.584644 12.057124 9.673172 8.578175 8.388091 28 C 12.902226 12.164870 9.850629 8.844893 8.536587 29 C 11.979770 11.098272 8.867005 7.932143 7.544496 30 C 10.613479 9.793845 7.541549 6.561991 6.207966 31 C 14.303239 13.504357 11.211173 10.242866 9.901093 32 H 1.080305 3.136653 4.463300 4.887584 5.453362 33 H 3.152049 1.080299 2.878296 4.056068 4.416324 34 H 5.167135 5.482315 4.172596 2.767536 2.226970 35 H 7.470320 6.944446 6.319857 5.337199 3.788230 36 H 5.965808 4.891467 2.759626 2.186852 2.210204 37 H 9.278885 9.322731 7.019909 5.725441 5.842488 38 H 11.208760 10.974509 8.569119 7.378306 7.373329 39 H 13.434700 12.996159 10.588458 9.473046 9.328165 40 H 12.416852 11.383295 9.254914 8.417303 7.949821 41 H 9.941298 8.984083 6.830354 5.936409 5.499352 42 H 4.146548 2.667425 1.087408 2.175985 2.899964 43 H 3.892001 3.179726 1.093641 2.118212 3.545080 16 17 18 19 20 16 C 0.000000 17 C 1.345876 0.000000 18 C 2.416829 1.458070 0.000000 19 C 2.739591 2.355838 1.340385 0.000000 20 C 2.445780 2.740805 2.366112 1.327305 0.000000 21 C 2.635645 3.722827 4.036503 3.607848 2.650480 22 C 3.095877 4.128704 4.633545 4.565226 3.882867 23 C 4.720471 5.560514 6.289630 6.596715 6.142740 24 C 4.847140 5.577315 5.995035 6.179233 5.793361 25 C 6.115244 6.674745 6.903575 7.112368 6.869612 26 C 7.190654 7.738611 8.082054 8.399299 8.175266 27 C 8.403338 8.850466 9.060954 9.379070 9.243285 28 C 8.685240 9.035911 9.020481 9.249398 9.194829 29 C 7.828727 8.153772 7.990739 8.106597 8.064098 30 C 6.511715 6.933319 6.865276 6.955624 6.819362 31 C 10.055130 10.336147 10.238090 10.471419 10.482030 32 H 5.631337 6.300746 6.994341 6.553223 5.701703 33 H 5.523113 6.135227 6.015229 4.888869 3.865356 34 H 1.082995 2.109304 3.402877 3.822045 3.433300 35 H 3.299625 2.198318 1.088127 2.160708 3.331380 36 H 3.479297 4.378754 4.351465 3.679302 2.731100 37 H 5.537830 6.319473 7.138925 7.553297 7.145055 38 H 7.237224 7.858356 8.386336 8.766596 8.481478 39 H 9.267679 9.716099 9.999082 10.374447 10.239510 40 H 8.327843 8.566854 8.223463 8.257896 8.287592 41 H 5.957448 6.354540 6.135992 6.091892 5.955444 42 H 4.311559 5.252324 5.263311 4.239558 2.942581 43 H 4.677339 5.876649 6.285395 5.512270 4.193025 21 22 23 24 25 21 C 0.000000 22 C 1.477592 0.000000 23 C 3.889658 2.424347 0.000000 24 C 3.613738 2.217098 1.367889 0.000000 25 C 4.864748 3.587199 2.539824 1.474915 0.000000 26 C 6.098153 4.722206 3.023860 2.507253 1.400852 27 C 7.282628 5.973822 4.406806 3.778257 2.421742 28 C 7.449902 6.306318 5.209087 4.268372 2.793578 29 C 6.487221 5.516736 4.953196 3.763886 2.421395 30 C 5.126093 4.130946 3.772303 2.485199 1.400640 31 C 8.830808 7.727100 6.623073 5.706506 4.231723 32 H 6.325658 7.344845 9.057588 9.481996 10.915493 33 H 4.995469 6.446114 8.780101 8.591104 9.764826 34 H 2.970404 3.080712 4.284100 4.712153 6.067179 35 H 4.827001 5.225471 6.633338 6.249126 6.972087 36 H 1.085551 2.128573 4.484282 3.906374 4.936629 37 H 4.932421 3.483676 1.080074 2.211013 2.943265 38 H 6.293164 4.840640 2.723803 2.734027 2.161440 39 H 8.228265 6.869487 5.070294 4.654996 3.406524 40 H 6.950291 6.155475 5.896725 4.634648 3.406370 41 H 4.467821 3.730307 4.036544 2.673828 2.145742 42 H 2.751387 4.141475 6.476825 6.193503 7.333742 43 H 3.075506 4.095304 6.072095 6.101027 7.366319 26 27 28 29 30 26 C 0.000000 27 C 1.385430 0.000000 28 C 2.407876 1.399922 0.000000 29 C 2.788518 2.426042 1.398831 0.000000 30 C 2.415079 2.790019 2.408748 1.386528 0.000000 31 C 3.722145 2.455892 1.438146 2.456703 3.724076 32 H 11.931166 13.254896 13.647211 12.779174 11.401809 33 H 11.042332 12.164720 12.151599 11.010599 9.761894 34 H 6.996885 8.280214 8.733508 8.019283 6.686130 35 H 8.099950 8.963357 8.842599 7.830998 6.830500 36 H 6.256439 7.319254 7.301784 6.214557 4.924950 37 H 2.912458 4.246143 5.282430 5.308744 4.311039 38 H 1.084762 2.133732 3.386447 3.873187 3.402909 39 H 2.149749 1.084192 2.155108 3.406389 3.874176 40 H 3.872845 3.406424 2.153791 1.084359 2.150600 41 H 3.392703 3.873365 3.395351 2.148946 1.083429 42 H 8.592655 9.704769 9.728129 8.642795 7.377722 43 H 8.456107 9.665955 9.915845 9.011802 7.703111 31 32 33 34 35 31 C 0.000000 32 H 15.062630 0.000000 33 H 13.442276 4.167625 0.000000 34 H 10.132987 5.572891 6.090167 0.000000 35 H 9.975757 8.042746 7.005869 4.185766 0.000000 36 H 8.620534 6.893846 4.861167 3.981811 5.066670 37 H 6.624839 9.748043 9.758351 4.973215 7.424563 38 H 4.587560 11.774909 11.251720 6.882954 8.469040 39 H 2.672167 14.064784 13.143186 9.063987 9.885206 40 H 2.673225 13.262163 11.196994 8.637717 7.999539 41 H 4.602790 10.778100 8.880399 6.281786 6.139739 42 H 11.034826 5.196174 2.571035 4.795253 6.219350 43 H 11.273971 4.795489 3.541833 4.761538 7.281702 36 37 38 39 40 36 H 0.000000 37 H 5.558174 0.000000 38 H 6.607101 2.251616 0.000000 39 H 8.319403 4.700209 2.462129 0.000000 40 H 6.537175 6.330998 4.957480 4.298341 0.000000 41 H 4.119868 4.782281 4.293862 4.957540 2.485849 42 H 2.490289 7.485647 8.822147 10.672244 8.910401 43 H 3.225451 6.954804 8.487488 10.533874 9.452113 41 42 43 41 H 0.000000 42 H 6.561382 0.000000 43 H 7.079230 1.782112 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3248698 0.0636063 0.0616952 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.0779735481 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.012099 -0.008211 0.005398 Rot= 1.000000 0.000192 -0.000093 -0.000557 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36122700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3031. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 2299 1822. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3031. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2870 1785. Error on total polarization charges = 0.00602 SCF Done: E(RM062X) = -1754.21484362 A.U. after 11 cycles NFock= 11 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 0.000303060 -0.000301083 0.000060325 2 9 -0.000375829 -0.000208680 0.000010177 3 9 -0.000147478 -0.000329680 0.000340836 4 8 0.000425774 -0.000058184 -0.000310312 5 1 -0.000215288 0.000344013 0.000375688 6 7 0.000428224 0.000398551 -0.000900881 7 7 -0.000478630 0.000029680 0.001004627 8 7 0.000106096 -0.001033901 -0.000903617 9 7 -0.000033055 0.000045648 0.000416184 10 7 -0.000036397 -0.000023449 0.000054897 11 6 0.000559387 0.000854101 0.000897318 12 6 -0.000575056 -0.000461985 -0.000081517 13 6 -0.000474693 0.000229428 -0.000333279 14 6 0.000223844 -0.000666350 0.000115785 15 6 -0.000021262 0.001019558 -0.000521274 16 6 -0.000123457 -0.000322587 -0.000041597 17 6 0.000620500 0.000531599 0.000192048 18 6 -0.000402052 -0.000647644 -0.000174240 19 6 0.000160436 0.001117061 0.000059433 20 6 0.000288371 -0.000915263 0.000072616 21 6 -0.000032449 -0.000328898 0.000395259 22 6 -0.000455610 -0.000177664 -0.000110795 23 6 -0.000172931 0.000253938 -0.000157136 24 6 0.000350823 0.000118888 -0.000113465 25 6 0.000052263 0.000238429 0.000061546 26 6 0.000054064 -0.000059935 -0.000200002 27 6 -0.000049318 0.000169618 0.000235210 28 6 0.000026243 -0.000211885 -0.000196238 29 6 -0.000093128 0.000156994 0.000301394 30 6 -0.000027387 -0.000389601 -0.000229588 31 6 0.000029401 0.000129150 0.000058102 32 1 0.000043043 0.000083945 0.000066754 33 1 -0.000005326 -0.000027879 -0.000083259 34 1 -0.000004581 0.000078588 -0.000083894 35 1 0.000038102 0.000018574 -0.000047700 36 1 0.000009759 0.000008260 -0.000089635 37 1 0.000006614 -0.000005446 -0.000128316 38 1 0.000014392 0.000026570 0.000013628 39 1 0.000017558 0.000022963 -0.000017025 40 1 -0.000008829 -0.000047508 -0.000011896 41 1 0.000017180 0.000017690 -0.000026291 42 1 -0.000088988 0.000266743 -0.000036282 43 1 0.000046611 0.000057632 0.000066415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001117061 RMS 0.000346618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001093252 RMS 0.000223848 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= -6.21D-05 DEPred=-8.79D-05 R= 7.06D-01 TightC=F SS= 1.41D+00 RLast= 5.11D-02 DXNew= 5.0454D-01 1.5323D-01 Trust test= 7.06D-01 RLast= 5.11D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00600 0.00968 0.01063 0.01103 0.01207 Eigenvalues --- 0.01431 0.01553 0.01574 0.01575 0.01637 Eigenvalues --- 0.01740 0.01754 0.01786 0.01893 0.01939 Eigenvalues --- 0.02022 0.02091 0.02100 0.02100 0.02147 Eigenvalues --- 0.02152 0.02180 0.02182 0.02182 0.02206 Eigenvalues --- 0.02210 0.02213 0.02318 0.02379 0.02460 Eigenvalues --- 0.02494 0.02516 0.02552 0.02567 0.02603 Eigenvalues --- 0.02756 0.02855 0.04552 0.04578 0.04925 Eigenvalues --- 0.05655 0.09156 0.09209 0.11228 0.12636 Eigenvalues --- 0.14770 0.15664 0.15825 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16110 0.17879 0.19981 0.20480 0.21541 Eigenvalues --- 0.22001 0.22362 0.22703 0.22923 0.23170 Eigenvalues --- 0.23527 0.23823 0.23884 0.24354 0.24533 Eigenvalues --- 0.24627 0.24915 0.24989 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.29743 0.30415 0.30478 Eigenvalues --- 0.31046 0.32342 0.33344 0.33853 0.34404 Eigenvalues --- 0.34841 0.34940 0.35102 0.35209 0.35278 Eigenvalues --- 0.35312 0.35400 0.35437 0.35514 0.35622 Eigenvalues --- 0.35830 0.35927 0.35933 0.36031 0.37806 Eigenvalues --- 0.39828 0.41841 0.42461 0.45180 0.45715 Eigenvalues --- 0.45940 0.46695 0.47857 0.48263 0.48571 Eigenvalues --- 0.49225 0.49597 0.52179 0.52485 0.54530 Eigenvalues --- 0.55251 0.55315 0.57246 0.58867 0.60263 Eigenvalues --- 0.62385 0.64486 1.29438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.60117352D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.46546 0.53454 Iteration 1 RMS(Cart)= 0.01372613 RMS(Int)= 0.00005541 Iteration 2 RMS(Cart)= 0.00012605 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29655 -0.00004 0.00005 -0.00015 -0.00010 3.29646 R2 3.24038 -0.00002 0.00038 -0.00066 -0.00028 3.24009 R3 2.53115 0.00041 -0.00136 0.00270 0.00134 2.53249 R4 2.55218 -0.00033 0.00086 -0.00182 -0.00097 2.55121 R5 1.84885 -0.00049 0.00360 -0.00645 -0.00285 1.84600 R6 2.60902 -0.00034 0.00021 -0.00087 -0.00066 2.60836 R7 2.55963 -0.00002 -0.00122 0.00193 0.00071 2.56035 R8 2.49502 -0.00034 -0.00205 0.00285 0.00080 2.49582 R9 2.55412 -0.00109 -0.00025 -0.00119 -0.00144 2.55268 R10 2.49620 0.00022 0.00029 -0.00019 0.00011 2.49630 R11 2.53711 0.00010 0.00132 -0.00198 -0.00066 2.53645 R12 2.74757 0.00002 -0.00065 0.00106 0.00041 2.74798 R13 2.45614 0.00019 -0.00060 0.00118 0.00058 2.45672 R14 2.60382 -0.00040 -0.00110 0.00112 0.00002 2.60383 R15 2.18768 0.00005 -0.00027 0.00046 0.00019 2.18787 R16 2.04148 -0.00011 0.00028 -0.00069 -0.00041 2.04107 R17 2.04147 -0.00005 0.00040 -0.00074 -0.00034 2.04113 R18 2.86601 -0.00025 0.00004 -0.00070 -0.00065 2.86535 R19 2.05490 0.00020 0.00070 -0.00067 0.00003 2.05493 R20 2.06668 0.00002 0.00086 -0.00133 -0.00047 2.06621 R21 2.93211 -0.00011 -0.00139 0.00219 0.00079 2.93290 R22 2.78428 0.00017 0.00086 -0.00122 -0.00036 2.78391 R23 2.80864 -0.00006 0.00084 -0.00157 -0.00073 2.80791 R24 2.79136 -0.00073 0.00073 -0.00291 -0.00217 2.78919 R25 2.97147 0.00029 -0.00023 0.00124 0.00100 2.97248 R26 2.54334 -0.00005 0.00003 -0.00010 -0.00007 2.54327 R27 2.04656 -0.00008 0.00023 -0.00054 -0.00032 2.04625 R28 2.75535 -0.00015 0.00069 -0.00128 -0.00059 2.75476 R29 2.53296 0.00046 -0.00113 0.00247 0.00134 2.53430 R30 2.05626 -0.00003 0.00040 -0.00071 -0.00031 2.05595 R31 2.50824 0.00053 -0.00118 0.00254 0.00136 2.50960 R32 2.79224 0.00002 0.00006 -0.00005 0.00001 2.79226 R33 2.05139 -0.00002 0.00063 -0.00104 -0.00042 2.05098 R34 2.58494 0.00010 -0.00006 0.00021 0.00016 2.58509 R35 2.04104 -0.00006 0.00035 -0.00068 -0.00033 2.04072 R36 2.78719 0.00006 -0.00038 0.00073 0.00035 2.78753 R37 2.64723 -0.00001 -0.00063 0.00097 0.00034 2.64757 R38 2.64683 -0.00025 -0.00067 0.00064 -0.00003 2.64680 R39 2.61808 0.00022 0.00033 -0.00016 0.00017 2.61825 R40 2.04990 -0.00003 0.00061 -0.00104 -0.00043 2.04947 R41 2.64547 -0.00013 -0.00040 0.00042 0.00002 2.64549 R42 2.04883 -0.00003 0.00041 -0.00072 -0.00031 2.04851 R43 2.64341 -0.00008 -0.00010 0.00002 -0.00008 2.64333 R44 2.71770 0.00014 0.00078 -0.00095 -0.00017 2.71753 R45 2.62016 0.00026 0.00047 -0.00032 0.00015 2.62030 R46 2.04914 -0.00005 0.00043 -0.00079 -0.00036 2.04878 R47 2.04738 0.00004 0.00054 -0.00077 -0.00023 2.04715 A1 1.55308 -0.00024 -0.00162 0.00183 0.00020 1.55328 A2 1.87230 -0.00030 -0.00178 0.00135 -0.00042 1.87187 A3 1.79681 -0.00102 -0.00222 0.00038 -0.00184 1.79497 A4 1.79560 -0.00075 -0.00180 0.00030 -0.00151 1.79409 A5 1.90986 0.00040 -0.00080 0.00229 0.00149 1.91135 A6 2.09497 -0.00039 -0.00078 0.00011 -0.00066 2.09431 A7 2.27833 -0.00001 0.00157 -0.00241 -0.00084 2.27749 A8 1.95053 -0.00010 -0.00001 -0.00034 -0.00035 1.95018 A9 1.99789 0.00098 0.00290 -0.00119 0.00171 1.99960 A10 2.15952 -0.00051 -0.00202 0.00141 -0.00062 2.15891 A11 2.12577 -0.00047 -0.00088 -0.00022 -0.00109 2.12467 A12 1.92459 0.00040 0.00192 -0.00178 0.00014 1.92473 A13 2.21660 -0.00027 -0.00206 0.00228 0.00022 2.21682 A14 2.14194 -0.00012 0.00012 -0.00044 -0.00033 2.14162 A15 1.92704 -0.00001 0.00123 -0.00204 -0.00081 1.92624 A16 1.88701 0.00012 -0.00051 0.00196 0.00145 1.88847 A17 1.90227 -0.00010 -0.00103 0.00055 -0.00048 1.90179 A18 1.96024 -0.00006 -0.00086 0.00131 0.00045 1.96069 A19 1.87405 0.00002 0.00043 -0.00101 -0.00059 1.87346 A20 1.91268 0.00003 0.00072 -0.00081 -0.00008 1.91260 A21 1.97753 0.00008 -0.00152 0.00271 0.00118 1.97872 A22 2.01060 0.00044 0.00327 -0.00320 0.00007 2.01067 A23 1.99984 -0.00000 -0.00070 0.00067 -0.00004 1.99980 A24 2.12356 -0.00064 -0.00137 -0.00261 -0.00398 2.11957 A25 2.10312 0.00003 0.00121 0.00086 0.00206 2.10518 A26 2.03828 0.00017 0.00060 -0.00014 0.00046 2.03873 A27 2.14652 -0.00037 -0.00184 0.00068 -0.00115 2.14537 A28 1.94157 0.00019 0.00031 0.00021 0.00051 1.94208 A29 2.07670 0.00003 0.00119 -0.00021 0.00098 2.07768 A30 2.10635 -0.00017 -0.00081 -0.00002 -0.00083 2.10552 A31 2.10287 -0.00024 -0.00021 -0.00058 -0.00079 2.10208 A32 2.08292 0.00017 0.00065 -0.00035 0.00030 2.08322 A33 2.09730 0.00008 -0.00045 0.00096 0.00051 2.09781 A34 2.11372 -0.00023 0.00020 -0.00118 -0.00098 2.11274 A35 2.07525 -0.00002 -0.00003 -0.00015 -0.00017 2.07508 A36 2.07722 0.00025 -0.00041 0.00164 0.00123 2.07844 A37 2.00021 0.00016 0.00013 0.00074 0.00088 2.00109 A38 2.07127 -0.00004 -0.00056 0.00043 -0.00012 2.07116 A39 2.18790 -0.00012 -0.00060 0.00012 -0.00047 2.18743 A40 2.18139 -0.00070 0.00120 -0.00376 -0.00256 2.17883 A41 2.06612 -0.00064 -0.00090 -0.00036 -0.00126 2.06486 A42 2.14011 0.00024 0.00150 -0.00141 0.00009 2.14021 A43 2.06431 0.00042 -0.00084 0.00271 0.00187 2.06619 A44 2.18152 0.00029 0.00028 0.00018 0.00046 2.18198 A45 2.03532 -0.00027 0.00087 -0.00148 -0.00061 2.03471 A46 2.13776 0.00047 0.00220 -0.00282 -0.00062 2.13714 A47 1.94064 -0.00043 -0.00070 -0.00019 -0.00090 1.93974 A48 1.94383 -0.00000 -0.00134 0.00214 0.00080 1.94463 A49 1.99259 0.00020 0.00117 -0.00122 -0.00006 1.99254 A50 2.19248 0.00006 0.00002 0.00013 0.00016 2.19263 A51 2.09807 -0.00026 -0.00120 0.00106 -0.00013 2.09794 A52 1.93243 0.00019 0.00132 -0.00153 -0.00022 1.93222 A53 2.10302 -0.00020 -0.00008 -0.00067 -0.00075 2.10227 A54 2.24772 0.00002 -0.00123 0.00221 0.00098 2.24870 A55 1.99609 -0.00004 -0.00090 0.00122 0.00031 1.99640 A56 2.07798 -0.00008 -0.00055 0.00067 0.00012 2.07810 A57 2.20910 0.00011 0.00144 -0.00189 -0.00045 2.20865 A58 2.11758 0.00008 0.00127 -0.00178 -0.00050 2.11708 A59 2.08693 -0.00005 -0.00049 0.00063 0.00014 2.08707 A60 2.07868 -0.00003 -0.00078 0.00114 0.00036 2.07904 A61 2.10701 0.00001 0.00052 -0.00079 -0.00027 2.10674 A62 2.09939 0.00000 -0.00090 0.00143 0.00053 2.09993 A63 2.07674 -0.00001 0.00038 -0.00064 -0.00026 2.07648 A64 2.08821 -0.00001 0.00090 -0.00144 -0.00054 2.08767 A65 2.10382 0.00001 0.00063 -0.00094 -0.00032 2.10351 A66 2.09115 -0.00000 -0.00152 0.00238 0.00086 2.09201 A67 2.09762 0.00000 -0.00193 0.00307 0.00114 2.09876 A68 2.09155 0.00003 0.00082 -0.00120 -0.00038 2.09117 A69 2.09401 -0.00003 0.00112 -0.00188 -0.00076 2.09325 A70 2.08945 -0.00002 0.00135 -0.00222 -0.00087 2.08858 A71 2.09037 0.00001 -0.00161 0.00260 0.00099 2.09137 A72 2.10336 0.00001 0.00026 -0.00039 -0.00012 2.10324 A73 2.10539 0.00005 -0.00005 0.00022 0.00018 2.10557 A74 2.07589 -0.00003 -0.00120 0.00182 0.00062 2.07651 A75 2.10190 -0.00002 0.00125 -0.00204 -0.00079 2.10111 A76 3.14225 -0.00010 -0.00093 -0.00363 -0.00457 3.13769 A77 3.14192 -0.00001 -0.00014 -0.00044 -0.00057 3.14134 D1 0.00750 0.00019 0.00269 0.00387 0.00656 0.01406 D2 3.13919 0.00011 0.00178 0.00124 0.00303 -3.14097 D3 -0.00892 -0.00018 -0.00282 -0.00357 -0.00639 -0.01531 D4 3.12728 -0.00007 -0.00167 -0.00091 -0.00258 3.12470 D5 -0.86806 0.00006 0.00047 -0.00211 -0.00165 -0.86971 D6 1.68995 -0.00035 0.00052 -0.00767 -0.00716 1.68280 D7 2.90908 -0.00008 0.00136 -0.00816 -0.00680 2.90228 D8 -0.00774 0.00000 -0.00021 0.00064 0.00042 -0.00732 D9 3.13493 -0.00004 -0.00062 -0.00068 -0.00129 3.13363 D10 0.00526 0.00009 0.00164 0.00049 0.00213 0.00739 D11 -3.12524 -0.00003 0.00335 -0.00618 -0.00283 -3.12807 D12 -0.00315 0.00015 0.00221 0.00167 0.00389 0.00074 D13 3.13252 0.00010 0.00139 0.00062 0.00202 3.13454 D14 0.00685 -0.00009 -0.00124 -0.00145 -0.00268 0.00417 D15 -3.13579 -0.00005 -0.00084 -0.00016 -0.00100 -3.13680 D16 -0.00146 -0.00016 -0.00254 -0.00142 -0.00395 -0.00541 D17 3.12961 -0.00004 -0.00419 0.00494 0.00075 3.13036 D18 -3.13630 -0.00010 -0.00159 -0.00023 -0.00182 -3.13813 D19 -0.00524 0.00002 -0.00324 0.00612 0.00288 -0.00236 D20 -0.86747 0.00008 -0.00324 0.00978 0.00654 -0.86092 D21 -3.01823 0.00008 -0.00262 0.00816 0.00554 -3.01269 D22 1.18702 0.00003 -0.00261 0.00769 0.00508 1.19209 D23 2.26678 0.00001 -0.00426 0.00850 0.00423 2.27101 D24 0.11601 0.00002 -0.00365 0.00688 0.00323 0.11924 D25 -1.96192 -0.00003 -0.00364 0.00641 0.00276 -1.95916 D26 -0.00383 -0.00013 -0.00176 -0.00300 -0.00476 -0.00859 D27 -3.13611 -0.00006 -0.00091 -0.00053 -0.00144 -3.13754 D28 -0.00335 -0.00001 -0.00051 0.00014 -0.00037 -0.00372 D29 -3.13939 0.00005 0.00081 0.00117 0.00198 -3.13741 D30 1.19479 -0.00026 -0.00430 -0.01569 -0.02000 1.17479 D31 -1.32092 -0.00025 -0.00609 -0.00969 -0.01577 -1.33669 D32 -2.62386 -0.00012 -0.00611 -0.00926 -0.01537 -2.63923 D33 -2.98081 -0.00016 -0.00467 -0.01373 -0.01840 -2.99921 D34 0.78667 -0.00014 -0.00645 -0.00773 -0.01418 0.77249 D35 -0.51627 -0.00002 -0.00648 -0.00730 -0.01377 -0.53004 D36 -0.87698 -0.00015 -0.00401 -0.01461 -0.01862 -0.89560 D37 2.89050 -0.00013 -0.00579 -0.00861 -0.01440 2.87610 D38 1.58756 -0.00001 -0.00582 -0.00818 -0.01399 1.57356 D39 -0.04385 -0.00010 -0.00349 0.00269 -0.00080 -0.04465 D40 -2.56144 -0.00016 -0.00198 0.00129 -0.00069 -2.56213 D41 2.46096 -0.00025 -0.00328 -0.00148 -0.00476 2.45619 D42 -0.05663 -0.00031 -0.00178 -0.00287 -0.00465 -0.06128 D43 0.07697 -0.00013 -0.00180 0.00076 -0.00104 0.07593 D44 2.66062 -0.00010 -0.00260 0.00313 0.00054 2.66116 D45 -2.37955 -0.00031 0.00032 -0.00648 -0.00617 -2.38572 D46 0.20411 -0.00027 -0.00048 -0.00411 -0.00459 0.19952 D47 -2.89746 0.00013 0.00175 -0.00005 0.00170 -2.89576 D48 0.25879 0.00010 0.00249 -0.00230 0.00019 0.25897 D49 -0.30956 -0.00001 -0.00036 0.00137 0.00102 -0.30855 D50 2.84669 -0.00004 0.00039 -0.00088 -0.00050 2.84619 D51 2.26091 0.00002 0.00044 0.00135 0.00179 2.26270 D52 -0.86602 -0.00001 0.00118 -0.00091 0.00028 -0.86575 D53 0.11449 -0.00001 -0.00022 -0.00444 -0.00466 0.10982 D54 3.09048 0.00012 -0.00158 0.00157 -0.00001 3.09047 D55 -2.43317 -0.00008 0.00106 -0.00564 -0.00458 -2.43775 D56 0.54282 0.00005 -0.00029 0.00037 0.00008 0.54290 D57 1.29060 -0.00018 -0.00050 -0.00555 -0.00605 1.28455 D58 -2.01659 -0.00006 -0.00186 0.00046 -0.00140 -2.01799 D59 -0.18715 0.00006 0.00100 -0.00197 -0.00097 -0.18812 D60 -2.54774 0.00007 0.00154 -0.00195 -0.00041 -2.54816 D61 2.32849 0.00022 0.00233 -0.00193 0.00040 2.32889 D62 -0.03210 0.00022 0.00287 -0.00191 0.00095 -0.03115 D63 3.13703 0.00003 0.00212 -0.00227 -0.00016 3.13687 D64 -0.20377 0.00005 0.00073 -0.00047 0.00025 -0.20351 D65 -0.01934 0.00006 0.00137 -0.00001 0.00136 -0.01798 D66 2.92305 0.00009 -0.00001 0.00179 0.00178 2.92482 D67 -2.81555 -0.00008 -0.00176 -0.00009 -0.00185 -2.81740 D68 0.54614 -0.00002 0.00289 -0.00599 -0.00309 0.54304 D69 0.52081 -0.00008 -0.00044 -0.00172 -0.00216 0.51865 D70 -2.40069 -0.00002 0.00422 -0.00762 -0.00340 -2.40409 D71 -0.28893 0.00009 -0.00025 0.00351 0.00326 -0.28567 D72 2.61559 0.00004 -0.00525 0.00992 0.00467 2.62025 D73 2.71504 0.00003 -0.00111 0.00383 0.00273 2.71776 D74 -0.25350 -0.00001 0.00057 -0.00258 -0.00202 -0.25552 D75 -0.15609 -0.00000 0.00060 0.00448 0.00508 -0.15100 D76 2.97505 -0.00008 -0.00035 0.00170 0.00135 2.97640 D77 1.15935 0.00021 0.00108 0.00409 0.00517 1.16452 D78 -1.99270 0.00013 0.00013 0.00131 0.00144 -1.99126 D79 -2.76448 0.00004 0.00079 0.00317 0.00396 -2.76052 D80 0.36666 -0.00004 -0.00016 0.00039 0.00023 0.36688 D81 0.00895 0.00015 0.00253 0.00276 0.00529 0.01423 D82 -3.13869 0.00009 0.00109 0.00164 0.00273 -3.13596 D83 -3.12669 0.00003 0.00125 -0.00017 0.00108 -3.12561 D84 0.00886 -0.00003 -0.00019 -0.00128 -0.00148 0.00739 D85 -3.01296 -0.00003 -0.00107 0.00032 -0.00074 -3.01370 D86 0.12925 -0.00002 -0.00098 0.00040 -0.00058 0.12867 D87 0.13493 0.00004 0.00044 0.00148 0.00192 0.13685 D88 -3.00604 0.00004 0.00053 0.00156 0.00209 -3.00396 D89 -3.13386 0.00000 -0.00027 0.00059 0.00032 -3.13354 D90 0.01732 0.00001 0.00021 -0.00003 0.00018 0.01750 D91 0.00712 -0.00000 -0.00036 0.00051 0.00016 0.00727 D92 -3.12489 0.00000 0.00012 -0.00011 0.00001 -3.12487 D93 3.13533 -0.00001 0.00012 -0.00045 -0.00033 3.13500 D94 -0.00510 -0.00000 0.00002 -0.00021 -0.00019 -0.00528 D95 -0.00566 -0.00000 0.00021 -0.00038 -0.00017 -0.00583 D96 3.13710 0.00000 0.00011 -0.00013 -0.00002 3.13707 D97 -0.00362 0.00000 0.00012 -0.00017 -0.00005 -0.00366 D98 -3.14063 0.00000 0.00043 -0.00060 -0.00017 -3.14080 D99 3.12851 -0.00000 -0.00036 0.00046 0.00010 3.12861 D100 -0.00850 -0.00000 -0.00004 0.00002 -0.00002 -0.00852 D101 -0.00141 0.00000 0.00027 -0.00032 -0.00005 -0.00146 D102 -3.14007 -0.00000 -0.00007 0.00007 0.00000 -3.14007 D103 3.13563 0.00000 -0.00004 0.00011 0.00007 3.13570 D104 -0.00302 -0.00000 -0.00038 0.00049 0.00012 -0.00291 D105 0.00285 -0.00001 -0.00041 0.00045 0.00003 0.00288 D106 -3.14012 -0.00000 -0.00026 0.00037 0.00011 -3.14001 D107 3.14150 -0.00000 -0.00007 0.00006 -0.00001 3.14148 D108 -0.00147 0.00000 0.00007 -0.00001 0.00006 -0.00141 D109 0.00074 0.00001 0.00017 -0.00009 0.00008 0.00081 D110 3.14115 0.00000 0.00027 -0.00034 -0.00007 3.14107 D111 -3.13947 0.00000 0.00002 -0.00002 0.00000 -3.13947 D112 0.00094 -0.00000 0.00012 -0.00027 -0.00015 0.00079 Item Value Threshold Converged? Maximum Force 0.001093 0.000002 NO RMS Force 0.000224 0.000001 NO Maximum Displacement 0.085235 0.000006 NO RMS Displacement 0.013697 0.000004 NO Predicted change in Energy=-3.311808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.575270 5.345067 7.256299 2 9 0 -1.132033 7.966902 3.815426 3 9 0 3.864842 9.632511 3.815691 4 8 0 3.101224 5.653735 4.897258 5 1 0 3.283953 5.400138 3.971754 6 7 0 5.306318 7.362327 0.960385 7 7 0 4.435416 5.979093 2.508681 8 7 0 4.973222 7.068141 3.099833 9 7 0 2.034739 7.557725 8.473979 10 7 0 -0.323744 9.352670 15.491596 11 6 0 4.657184 6.203085 1.225851 12 6 0 5.483070 7.881623 2.161809 13 6 0 4.924180 7.208885 4.546343 14 6 0 3.516860 6.960681 5.053241 15 6 0 2.402493 8.030736 4.905095 16 6 0 1.043702 7.539703 4.558075 17 6 0 0.095805 8.397173 4.136746 18 6 0 0.328310 9.830375 4.266841 19 6 0 1.616708 10.196480 4.199519 20 6 0 2.648073 9.371592 4.339151 21 6 0 3.036226 7.613924 6.283092 22 6 0 2.254713 6.949187 7.346417 23 6 0 0.949082 5.554051 8.838706 24 6 0 1.295531 6.779592 9.338074 25 6 0 0.947434 7.316975 10.666970 26 6 0 0.331417 6.515982 11.637449 27 6 0 0.001175 7.036044 12.878472 28 6 0 0.290388 8.375125 13.166619 29 6 0 0.910724 9.183966 12.208720 30 6 0 1.235443 8.653920 10.969251 31 6 0 -0.048787 8.918861 14.453984 32 1 0 4.338633 5.506689 0.464176 33 1 0 5.957326 8.822305 2.400267 34 1 0 0.818376 6.485396 4.658966 35 1 0 -0.488417 10.462738 4.608515 36 1 0 3.656459 8.408712 6.685043 37 1 0 0.367392 4.772615 9.304735 38 1 0 0.113702 5.474050 11.429617 39 1 0 -0.474732 6.413374 13.627411 40 1 0 1.132881 10.219685 12.439707 41 1 0 1.715625 9.269976 10.218618 42 1 0 5.287139 8.201150 4.803562 43 1 0 5.571682 6.453042 4.999057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.103245 0.000000 3 F 5.955006 5.267164 0.000000 4 O 2.826461 4.943842 4.193276 0.000000 5 H 3.702818 5.110151 4.274900 0.976862 0.000000 6 N 7.591349 7.068885 3.922290 4.825007 4.124135 7 N 5.578736 6.054375 3.921900 2.755218 1.949779 8 N 5.638374 6.212406 2.883913 2.955614 2.529053 9 N 2.567043 5.647830 5.417902 4.189928 5.146431 10 N 9.353462 11.785866 12.407631 11.732541 12.702155 11 C 6.826469 6.582703 4.369902 4.025174 3.173400 12 C 6.903538 6.819187 2.901654 4.256684 3.777537 13 C 4.693919 6.147076 2.744086 2.421735 2.508399 14 C 3.351632 4.914964 2.965012 1.380287 1.912892 15 C 3.664052 3.699234 2.427127 2.477584 2.927139 16 C 3.518437 2.338343 3.590238 2.811641 3.152814 17 C 4.608229 1.340137 3.979293 4.139731 4.378781 18 C 5.532608 2.410168 3.570679 5.052802 5.333845 19 C 5.734267 3.560074 2.349360 4.829820 5.082960 20 C 5.086606 4.066527 1.350043 3.786727 4.038784 21 C 2.868664 4.856784 3.293837 2.401479 3.210062 22 C 1.744409 4.997368 4.717920 2.897094 3.853212 23 C 1.714584 5.948633 7.096913 4.491844 5.400235 24 C 2.543600 6.148367 6.725862 4.924320 5.886774 25 C 3.989395 7.189593 7.798269 6.379244 7.345713 26 C 4.702413 8.088936 9.131141 7.337947 8.290082 27 C 6.078323 9.180930 10.188403 8.672996 9.632365 28 C 6.764914 9.467562 10.089479 9.148174 10.117190 29 C 6.301209 8.723616 8.909036 8.409417 9.370015 30 C 4.984978 7.566647 7.684061 7.025052 7.984263 31 C 8.198551 10.735854 11.357775 10.578971 11.548408 32 H 7.334523 6.871078 5.336623 4.604891 3.664260 33 H 7.407742 7.279657 2.652989 4.942886 4.618195 34 H 2.935877 2.590466 4.460539 2.441279 2.780129 35 H 6.120467 2.696745 4.502078 6.007945 6.345562 36 H 3.747479 5.599960 3.126385 3.330820 4.068442 37 H 2.445968 6.525661 8.122828 5.260804 6.110712 38 H 4.423732 8.108149 9.451758 7.185353 8.104054 39 H 6.777527 9.955931 11.201098 9.464676 10.410864 40 H 7.129188 9.196906 9.065430 9.033870 9.978045 41 H 4.919343 7.127975 6.763729 6.581334 7.513894 42 H 5.286879 6.499004 2.246689 3.358024 3.542645 43 H 4.721658 6.973704 3.797720 2.598541 2.719864 6 7 8 9 10 6 N 0.000000 7 N 2.251450 0.000000 8 N 2.185117 1.350823 0.000000 9 N 8.197286 6.621187 6.144576 0.000000 10 N 15.710351 14.233296 13.668676 7.617822 0.000000 11 C 1.354877 1.320986 2.088064 7.826086 15.435057 12 C 1.320730 2.199437 1.342232 7.199957 14.613907 13 C 3.609525 2.429681 1.454168 4.888444 12.326195 14 C 4.484969 2.877855 2.438922 3.775525 11.376779 15 C 4.943653 3.752974 3.285454 3.618828 11.011534 16 C 5.580747 4.259020 4.217816 4.039403 11.166854 17 C 6.189476 5.227803 5.160495 4.824492 11.402702 18 C 6.465638 5.898459 5.528748 5.077091 11.253822 19 C 5.669006 5.347000 4.718263 5.040712 11.488619 20 C 4.745468 4.249032 3.499731 4.556654 11.541624 21 C 5.792048 4.344719 3.766028 2.409590 9.955360 22 C 7.089738 5.394464 5.043601 1.300040 8.875196 23 C 9.182772 7.239089 7.170832 2.307896 7.765986 24 C 9.306538 7.559119 7.247366 1.377889 6.863572 25 C 10.640475 8.972939 8.574989 2.459553 5.388596 26 C 11.809556 10.023246 9.733556 3.740865 4.830164 27 C 13.049590 11.327498 10.970144 4.879251 3.507241 28 C 13.235462 11.683915 11.179325 5.072650 2.595818 29 C 12.213298 10.806730 10.195706 4.225679 3.511360 30 C 10.881986 9.432697 8.855135 2.840229 4.834348 31 C 14.600587 13.093532 12.552389 6.477209 1.157769 32 H 2.150822 2.100602 3.128502 8.583217 16.197304 33 H 2.151419 3.226735 2.129541 7.340016 14.529832 34 H 5.881338 4.238284 4.475850 4.145329 11.263728 35 H 7.516671 6.982586 6.605218 5.454102 10.940787 36 H 6.048856 4.894060 4.047805 2.560166 9.710224 37 H 10.036322 8.011913 8.061260 3.350676 7.728636 38 H 11.837807 9.925492 9.774526 4.094860 5.633358 39 H 13.956167 12.162415 11.871766 5.845071 3.483883 40 H 12.544197 11.292238 10.578927 4.860697 3.491060 41 H 10.111729 8.813076 8.132472 2.465239 5.654216 42 H 3.933700 3.305972 2.070011 4.946116 12.126090 43 H 4.148262 2.778075 2.084118 5.079899 12.379712 11 12 13 14 15 11 C 0.000000 12 C 2.091793 0.000000 13 C 3.479740 2.539869 0.000000 14 C 4.064875 3.615867 1.516279 0.000000 15 C 4.686232 4.127688 2.676387 1.552024 0.000000 16 C 5.093871 5.056381 3.894572 2.587849 1.485883 17 C 5.838964 5.760971 4.989288 3.821921 2.458749 18 C 6.414359 5.899182 5.298335 4.361240 2.819274 19 C 5.833901 4.945663 4.470501 3.848351 2.409510 20 C 4.875305 3.872730 3.146569 2.660302 1.475974 21 C 5.494875 4.800383 2.597060 1.473182 1.572967 22 C 6.617390 6.178340 3.877359 2.617595 2.674255 23 C 8.492751 8.399737 6.079824 4.785586 4.870284 24 C 8.800069 8.381451 6.025949 4.829791 4.737302 25 C 10.204789 9.655495 7.299881 6.184080 5.985470 26 C 11.278808 10.871626 8.476872 7.327796 7.204750 27 C 12.576001 12.067023 9.679371 8.579042 8.386328 28 C 12.898395 12.178396 9.856028 8.845206 8.534188 29 C 11.981027 11.114983 8.872473 7.933209 7.543093 30 C 10.613611 9.808660 7.546433 6.562857 6.206799 31 C 14.300528 13.519425 11.216762 10.243157 9.898425 32 H 1.080088 3.135603 4.461438 4.883536 5.462711 33 H 3.151180 1.080121 2.876831 4.057067 4.420134 34 H 5.157753 5.472167 4.170581 2.768242 2.226676 35 H 7.487607 6.950337 6.315665 5.338953 3.789453 36 H 5.972354 4.906523 2.760568 2.186106 2.209866 37 H 9.258343 9.319736 7.024387 5.725555 5.840704 38 H 11.193371 10.978105 8.574953 7.379006 7.371879 39 H 13.423095 13.004276 10.594663 9.473581 9.325937 40 H 12.421930 11.402888 9.259808 8.418095 7.948194 41 H 9.946277 9.001851 6.835028 5.937878 5.499184 42 H 4.145977 2.668210 1.087424 2.176003 2.891458 43 H 3.890484 3.177840 1.093392 2.117292 3.541427 16 17 18 19 20 16 C 0.000000 17 C 1.345838 0.000000 18 C 2.417391 1.457755 0.000000 19 C 2.741415 2.356818 1.341095 0.000000 20 C 2.444944 2.739440 2.365800 1.328024 0.000000 21 C 2.636540 3.723755 4.038655 3.609141 2.649334 22 C 3.096789 4.130318 4.636384 4.566719 3.881550 23 C 4.719700 5.560562 6.290807 6.596963 6.140537 24 C 4.846604 5.577609 5.996682 6.179241 5.791120 25 C 6.113711 6.673524 6.903778 7.111075 6.866944 26 C 7.188385 7.736597 8.081526 8.397668 8.172304 27 C 8.400568 8.847565 9.059553 9.376701 9.240177 28 C 8.681730 9.031996 9.018051 9.245828 9.191073 29 C 7.826470 8.151067 7.989399 8.103758 8.061247 30 C 6.510101 6.931653 6.865074 6.953713 6.816803 31 C 10.051100 10.331431 10.234791 10.467102 10.477971 32 H 5.634690 6.312231 7.016923 6.584513 5.728080 33 H 5.517690 6.128093 6.015491 4.895573 3.874551 34 H 1.082828 2.109434 3.403353 3.823685 3.432230 35 H 3.300615 2.197826 1.087964 2.160954 3.331774 36 H 3.479319 4.378607 4.352631 3.678929 2.728954 37 H 5.535788 6.318171 7.138826 7.552637 7.142067 38 H 7.235324 7.856904 8.386238 8.765540 8.478714 39 H 9.264293 9.712554 9.997052 10.371652 10.235954 40 H 8.325285 8.563658 8.221596 8.254412 8.284568 41 H 5.957102 6.354114 6.136965 6.090791 5.953815 42 H 4.301689 5.237653 5.247135 4.221169 2.924087 43 H 4.677382 5.874389 6.279766 5.504035 4.183408 21 22 23 24 25 21 C 0.000000 22 C 1.477599 0.000000 23 C 3.889783 2.424459 0.000000 24 C 3.613730 2.217090 1.367971 0.000000 25 C 4.865143 3.587523 2.539774 1.475099 0.000000 26 C 6.098410 4.722254 3.023207 2.507216 1.401033 27 C 7.283167 5.974079 4.406194 3.778300 2.421791 28 C 7.449966 6.306078 5.207991 4.267763 2.792783 29 C 6.488132 5.517475 4.953256 3.764266 2.421569 30 C 5.126841 4.131580 3.772322 2.485449 1.400624 31 C 8.830835 7.726787 6.621860 5.705804 4.230836 32 H 6.324277 7.334082 9.034603 9.467144 10.902952 33 H 5.006929 6.456184 8.787348 8.604544 9.782812 34 H 2.971568 3.082298 4.284241 4.712566 6.066654 35 H 4.831465 5.231243 6.637479 6.254340 6.975842 36 H 1.085331 2.128972 4.485225 3.907248 4.938264 37 H 4.932143 3.483454 1.079902 2.211449 2.943789 38 H 6.293404 4.840711 2.723432 2.734175 2.161738 39 H 8.228437 6.869342 5.069259 4.654714 3.406356 40 H 6.951016 6.155994 5.896535 4.634741 3.406276 41 H 4.469324 3.731784 4.037306 2.674668 2.146008 42 H 2.756892 4.150799 6.489087 6.206090 7.348085 43 H 3.070005 4.093720 6.076143 6.100751 7.365819 26 27 28 29 30 26 C 0.000000 27 C 1.385519 0.000000 28 C 2.407583 1.399933 0.000000 29 C 2.789280 2.426812 1.398789 0.000000 30 C 2.415477 2.790352 2.408170 1.386605 0.000000 31 C 3.721727 2.455551 1.438053 2.456044 3.723279 32 H 11.912954 13.238853 13.637018 12.775258 11.396993 33 H 11.058730 12.184386 12.174912 11.036518 9.785296 34 H 6.995519 8.278365 8.730980 8.018079 6.685518 35 H 8.102772 8.965162 8.843404 7.833005 6.833921 36 H 6.258167 7.321468 7.303588 6.217000 4.927057 37 H 2.912418 4.246036 5.281870 5.309270 4.311456 38 H 1.084535 2.133464 3.385946 3.873722 3.403207 39 H 2.149502 1.084027 2.155506 3.407103 3.874347 40 H 3.873419 3.407175 2.154204 1.084169 2.150437 41 H 3.393169 3.873579 3.394520 2.148434 1.083305 42 H 8.608192 9.721268 9.743639 8.657672 7.391682 43 H 8.457694 9.667245 9.914411 9.008980 7.700003 31 32 33 34 35 31 C 0.000000 32 H 15.053474 0.000000 33 H 13.467547 4.166764 0.000000 34 H 10.129961 5.562943 6.080434 0.000000 35 H 9.975475 8.064637 7.008208 4.186825 0.000000 36 H 8.622386 6.898281 4.881020 3.982317 5.070600 37 H 6.624147 9.719315 9.763146 4.971939 7.427273 38 H 4.586929 11.751256 11.264454 6.881941 8.472131 39 H 2.672474 14.044975 13.161424 9.061475 9.886254 40 H 2.673162 13.262824 11.225787 8.636189 8.000953 41 H 4.601604 10.779222 8.906124 6.282410 6.144407 42 H 11.050694 5.195196 2.571150 4.789005 6.205631 43 H 11.272337 4.793864 3.537772 4.765567 7.277017 36 37 38 39 40 36 H 0.000000 37 H 5.558952 0.000000 38 H 6.608658 2.251998 0.000000 39 H 8.321334 4.699659 2.461480 0.000000 40 H 6.539436 6.331239 4.957828 4.299193 0.000000 41 H 4.122470 4.783217 4.294384 4.957591 2.484909 42 H 2.498433 7.497954 8.837767 10.689042 8.924295 43 H 3.214852 6.960411 8.491177 10.536091 9.447424 41 42 43 41 H 0.000000 42 H 6.574262 0.000000 43 H 7.074469 1.781871 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249402 0.0636318 0.0616640 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.9411274495 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.004699 0.006223 -0.003791 Rot= 1.000000 -0.000171 0.000102 0.000312 Ang= -0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2638 2495. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3101 501. Error on total polarization charges = 0.00602 SCF Done: E(RM062X) = -1754.21484637 A.U. after 11 cycles NFock= 11 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 -0.000165680 -0.000022283 -0.000362058 2 9 0.000046173 -0.000005421 0.000081974 3 9 0.000110452 0.000077077 -0.000313800 4 8 -0.000149447 0.000575408 0.001713253 5 1 0.000326827 -0.000436634 -0.001059356 6 7 -0.000046645 -0.000116052 -0.000094663 7 7 0.000341029 0.000167749 -0.000313243 8 7 -0.000344559 0.000032608 0.000438151 9 7 -0.000261480 -0.000075816 0.000083018 10 7 0.000106361 0.000043337 -0.000202110 11 6 0.000265213 0.000813564 0.000030600 12 6 -0.000123655 -0.000630470 -0.000361246 13 6 0.000035739 -0.000293102 0.000302592 14 6 -0.000335664 -0.000506555 -0.000103061 15 6 -0.000368932 0.000645957 -0.000323273 16 6 0.000028286 -0.000144309 0.000021320 17 6 -0.000025526 0.000330729 -0.000015759 18 6 0.000086346 -0.000691981 -0.000174910 19 6 0.000103433 0.000746448 -0.000031343 20 6 -0.000266836 -0.000452164 0.000305653 21 6 0.000220578 -0.000276148 0.000137490 22 6 0.000012915 -0.000312844 0.000307706 23 6 0.000417085 0.000184805 -0.000060956 24 6 0.000037870 0.000282290 -0.000076830 25 6 0.000023306 0.000094106 -0.000018563 26 6 0.000114275 0.000271634 -0.000120218 27 6 0.000084728 0.000230679 -0.000088651 28 6 0.000065310 0.000097063 0.000005955 29 6 -0.000113062 -0.000292704 0.000062016 30 6 -0.000049367 -0.000328385 -0.000138680 31 6 -0.000251004 -0.000086394 0.000492685 32 1 0.000004716 -0.000005472 -0.000102770 33 1 -0.000017811 0.000147667 -0.000039201 34 1 -0.000062810 -0.000029920 0.000023033 35 1 -0.000038445 0.000074997 0.000019070 36 1 0.000037115 0.000160240 0.000042578 37 1 -0.000022892 -0.000063512 0.000016872 38 1 0.000015089 -0.000112137 -0.000066168 39 1 -0.000023014 0.000031791 0.000110068 40 1 -0.000017348 0.000049326 0.000076451 41 1 0.000057558 -0.000004902 -0.000155560 42 1 -0.000082186 -0.000024468 -0.000062113 43 1 0.000225961 -0.000145801 0.000014046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001713253 RMS 0.000297169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001259174 RMS 0.000227596 Search for a local minimum. Step number 3 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.76D-06 DEPred=-3.31D-05 R= 8.33D-02 Trust test= 8.33D-02 RLast= 5.76D-02 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00800 0.00996 0.01057 0.01102 0.01207 Eigenvalues --- 0.01432 0.01556 0.01574 0.01583 0.01638 Eigenvalues --- 0.01727 0.01786 0.01808 0.01853 0.01953 Eigenvalues --- 0.02069 0.02091 0.02100 0.02103 0.02147 Eigenvalues --- 0.02152 0.02181 0.02182 0.02193 0.02206 Eigenvalues --- 0.02211 0.02213 0.02348 0.02381 0.02448 Eigenvalues --- 0.02489 0.02513 0.02555 0.02571 0.02689 Eigenvalues --- 0.02772 0.03017 0.04481 0.04821 0.05375 Eigenvalues --- 0.06050 0.09150 0.09221 0.10765 0.12475 Eigenvalues --- 0.12828 0.15669 0.15855 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16071 Eigenvalues --- 0.16107 0.17822 0.18645 0.20485 0.20802 Eigenvalues --- 0.22021 0.22519 0.22673 0.23027 0.23126 Eigenvalues --- 0.23526 0.23806 0.24080 0.24481 0.24582 Eigenvalues --- 0.24641 0.24917 0.24987 0.24999 0.25000 Eigenvalues --- 0.25000 0.28193 0.29801 0.30408 0.30804 Eigenvalues --- 0.31042 0.32625 0.33440 0.34122 0.34454 Eigenvalues --- 0.34807 0.34948 0.35026 0.35229 0.35296 Eigenvalues --- 0.35360 0.35398 0.35436 0.35496 0.35628 Eigenvalues --- 0.35749 0.35926 0.35942 0.36105 0.37843 Eigenvalues --- 0.39933 0.41900 0.42480 0.45595 0.45808 Eigenvalues --- 0.46416 0.46833 0.47856 0.48255 0.48427 Eigenvalues --- 0.49395 0.50415 0.52193 0.53359 0.54434 Eigenvalues --- 0.55278 0.56234 0.57115 0.58804 0.61278 Eigenvalues --- 0.63471 0.64452 1.29495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.68039450D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59122 0.69733 -0.28855 Iteration 1 RMS(Cart)= 0.01138256 RMS(Int)= 0.00003475 Iteration 2 RMS(Cart)= 0.00007297 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29646 -0.00011 0.00001 -0.00013 -0.00011 3.29634 R2 3.24009 0.00006 -0.00009 0.00012 0.00003 3.24013 R3 2.53249 -0.00006 0.00018 -0.00002 0.00016 2.53265 R4 2.55121 0.00024 -0.00007 0.00005 -0.00001 2.55120 R5 1.84600 0.00118 -0.00078 0.00111 0.00033 1.84633 R6 2.60836 -0.00026 0.00016 -0.00043 -0.00028 2.60809 R7 2.56035 -0.00062 0.00037 -0.00065 -0.00029 2.56006 R8 2.49582 -0.00029 0.00078 -0.00089 -0.00010 2.49572 R9 2.55268 -0.00018 0.00072 -0.00109 -0.00037 2.55232 R10 2.49630 0.00027 -0.00020 0.00037 0.00017 2.49647 R11 2.53645 0.00026 -0.00045 0.00053 0.00009 2.53654 R12 2.74798 0.00040 0.00018 0.00019 0.00037 2.74835 R13 2.45672 -0.00009 0.00009 -0.00005 0.00004 2.45676 R14 2.60383 -0.00047 0.00059 -0.00093 -0.00035 2.60349 R15 2.18787 -0.00019 0.00007 -0.00009 -0.00002 2.18785 R16 2.04107 0.00008 0.00001 -0.00001 -0.00000 2.04107 R17 2.04113 0.00011 -0.00008 0.00013 0.00005 2.04118 R18 2.86535 0.00029 0.00024 -0.00008 0.00016 2.86551 R19 2.05493 -0.00007 -0.00039 0.00037 -0.00002 2.05491 R20 2.06621 0.00024 -0.00027 0.00044 0.00017 2.06638 R21 2.93290 0.00030 0.00043 0.00022 0.00065 2.93355 R22 2.78391 -0.00011 -0.00031 0.00013 -0.00018 2.78373 R23 2.80791 -0.00001 -0.00016 0.00003 -0.00013 2.80779 R24 2.78919 0.00004 0.00049 -0.00083 -0.00034 2.78885 R25 2.97248 0.00039 -0.00028 0.00077 0.00048 2.97296 R26 2.54327 0.00000 0.00001 -0.00003 -0.00002 2.54325 R27 2.04625 0.00004 0.00001 -0.00002 -0.00001 2.04623 R28 2.75476 -0.00025 -0.00013 -0.00015 -0.00027 2.75448 R29 2.53430 0.00009 0.00006 0.00020 0.00026 2.53456 R30 2.05595 0.00008 -0.00009 0.00012 0.00003 2.05598 R31 2.50960 0.00017 0.00008 0.00021 0.00029 2.50989 R32 2.79226 -0.00011 -0.00004 -0.00005 -0.00009 2.79217 R33 2.05098 0.00015 -0.00017 0.00025 0.00008 2.05106 R34 2.58509 0.00003 -0.00003 0.00008 0.00004 2.58513 R35 2.04072 0.00007 -0.00006 0.00007 0.00001 2.04073 R36 2.78753 -0.00004 0.00007 -0.00005 0.00001 2.78755 R37 2.64757 -0.00017 0.00020 -0.00028 -0.00008 2.64749 R38 2.64680 -0.00032 0.00037 -0.00063 -0.00025 2.64654 R39 2.61825 0.00019 -0.00025 0.00042 0.00017 2.61842 R40 2.04947 0.00012 -0.00015 0.00020 0.00005 2.04952 R41 2.64549 -0.00019 0.00021 -0.00034 -0.00014 2.64535 R42 2.04851 0.00007 -0.00009 0.00011 0.00002 2.04853 R43 2.64333 -0.00007 0.00009 -0.00015 -0.00006 2.64327 R44 2.71753 0.00028 -0.00035 0.00057 0.00022 2.71774 R45 2.62030 0.00028 -0.00031 0.00054 0.00023 2.62053 R46 2.04878 0.00006 -0.00009 0.00009 0.00000 2.04879 R47 2.04715 0.00013 -0.00019 0.00029 0.00009 2.04724 A1 1.55328 -0.00035 0.00079 -0.00120 -0.00041 1.55288 A2 1.87187 0.00017 0.00113 -0.00098 0.00015 1.87203 A3 1.79497 -0.00030 0.00195 -0.00291 -0.00096 1.79401 A4 1.79409 0.00004 0.00159 -0.00187 -0.00028 1.79381 A5 1.91135 -0.00053 -0.00018 -0.00018 -0.00035 1.91100 A6 2.09431 0.00126 0.00069 0.00066 0.00135 2.09566 A7 2.27749 -0.00073 -0.00050 -0.00050 -0.00100 2.27649 A8 1.95018 -0.00004 0.00015 -0.00031 -0.00016 1.95002 A9 1.99960 0.00026 -0.00226 0.00305 0.00078 2.00039 A10 2.15891 -0.00020 0.00134 -0.00185 -0.00051 2.15840 A11 2.12467 -0.00006 0.00092 -0.00119 -0.00027 2.12440 A12 1.92473 0.00052 -0.00110 0.00190 0.00081 1.92553 A13 2.21682 -0.00032 0.00102 -0.00154 -0.00052 2.21630 A14 2.14162 -0.00020 0.00007 -0.00036 -0.00029 2.14133 A15 1.92624 0.00111 -0.00034 0.00184 0.00150 1.92773 A16 1.88847 -0.00071 -0.00032 -0.00175 -0.00207 1.88640 A17 1.90179 -0.00003 0.00075 0.00050 0.00125 1.90304 A18 1.96069 -0.00041 0.00028 -0.00172 -0.00144 1.95925 A19 1.87346 -0.00010 0.00001 0.00095 0.00096 1.87442 A20 1.91260 0.00015 -0.00036 0.00027 -0.00009 1.91252 A21 1.97872 0.00036 0.00033 0.00055 0.00088 1.97960 A22 2.01067 0.00005 -0.00179 0.00273 0.00094 2.01161 A23 1.99980 -0.00013 0.00040 -0.00105 -0.00066 1.99914 A24 2.11957 -0.00025 0.00237 -0.00304 -0.00067 2.11890 A25 2.10518 -0.00033 -0.00149 0.00038 -0.00112 2.10406 A26 2.03873 0.00005 -0.00051 0.00091 0.00040 2.03913 A27 2.14537 0.00003 0.00146 -0.00224 -0.00078 2.14459 A28 1.94208 -0.00006 -0.00037 0.00051 0.00013 1.94222 A29 2.07768 -0.00001 -0.00104 0.00085 -0.00019 2.07749 A30 2.10552 0.00012 0.00078 -0.00028 0.00050 2.10602 A31 2.10208 -0.00008 0.00044 -0.00078 -0.00034 2.10174 A32 2.08322 0.00009 -0.00048 0.00074 0.00027 2.08349 A33 2.09781 -0.00001 0.00003 0.00004 0.00007 2.09788 A34 2.11274 -0.00009 0.00029 -0.00059 -0.00030 2.11244 A35 2.07508 -0.00001 0.00008 -0.00015 -0.00007 2.07502 A36 2.07844 0.00010 -0.00028 0.00058 0.00030 2.07874 A37 2.00109 0.00024 -0.00043 0.00097 0.00054 2.00163 A38 2.07116 -0.00008 0.00035 -0.00049 -0.00014 2.07101 A39 2.18743 -0.00016 0.00052 -0.00089 -0.00038 2.18705 A40 2.17883 -0.00044 0.00040 -0.00137 -0.00097 2.17786 A41 2.06486 0.00001 0.00100 -0.00137 -0.00037 2.06449 A42 2.14021 -0.00029 -0.00085 0.00046 -0.00039 2.13982 A43 2.06619 0.00026 -0.00032 0.00089 0.00058 2.06676 A44 2.18198 -0.00002 -0.00034 0.00033 -0.00001 2.18197 A45 2.03471 -0.00002 -0.00022 0.00032 0.00010 2.03480 A46 2.13714 0.00006 -0.00094 0.00092 -0.00002 2.13712 A47 1.93974 -0.00012 0.00075 -0.00119 -0.00044 1.93930 A48 1.94463 0.00004 0.00040 -0.00030 0.00010 1.94473 A49 1.99254 0.00028 -0.00061 0.00100 0.00040 1.99293 A50 2.19263 -0.00008 -0.00008 0.00001 -0.00007 2.19257 A51 2.09794 -0.00020 0.00070 -0.00103 -0.00033 2.09761 A52 1.93222 0.00022 -0.00062 0.00095 0.00033 1.93255 A53 2.10227 -0.00013 0.00035 -0.00070 -0.00035 2.10192 A54 2.24870 -0.00009 0.00026 -0.00025 0.00001 2.24871 A55 1.99640 -0.00011 0.00036 -0.00051 -0.00014 1.99626 A56 2.07810 -0.00007 0.00024 -0.00032 -0.00007 2.07803 A57 2.20865 0.00018 -0.00059 0.00081 0.00022 2.20887 A58 2.11708 0.00015 -0.00048 0.00063 0.00015 2.11723 A59 2.08707 -0.00005 0.00021 -0.00025 -0.00005 2.08702 A60 2.07904 -0.00010 0.00027 -0.00038 -0.00010 2.07893 A61 2.10674 0.00009 -0.00017 0.00025 0.00008 2.10682 A62 2.09993 -0.00010 0.00027 -0.00037 -0.00010 2.09982 A63 2.07648 0.00001 -0.00010 0.00012 0.00002 2.07650 A64 2.08767 0.00010 -0.00026 0.00033 0.00007 2.08773 A65 2.10351 0.00005 -0.00021 0.00030 0.00009 2.10360 A66 2.09201 -0.00015 0.00047 -0.00063 -0.00016 2.09185 A67 2.09876 -0.00025 0.00058 -0.00076 -0.00018 2.09858 A68 2.09117 0.00004 -0.00029 0.00031 0.00002 2.09119 A69 2.09325 0.00021 -0.00029 0.00045 0.00016 2.09341 A70 2.08858 0.00016 -0.00037 0.00048 0.00011 2.08869 A71 2.09137 -0.00015 0.00046 -0.00059 -0.00013 2.09124 A72 2.10324 -0.00001 -0.00009 0.00011 0.00002 2.10326 A73 2.10557 0.00000 -0.00005 0.00008 0.00003 2.10560 A74 2.07651 -0.00011 0.00040 -0.00053 -0.00014 2.07637 A75 2.10111 0.00010 -0.00035 0.00046 0.00011 2.10121 A76 3.13769 0.00029 0.00237 0.00240 0.00477 3.14245 A77 3.14134 0.00002 0.00031 0.00004 0.00035 3.14170 D1 0.01406 -0.00015 -0.00413 0.00296 -0.00118 0.01288 D2 -3.14097 -0.00010 -0.00220 0.00140 -0.00080 3.14142 D3 -0.01531 0.00015 0.00414 -0.00301 0.00112 -0.01419 D4 3.12470 0.00004 0.00196 -0.00168 0.00027 3.12497 D5 -0.86971 -0.00005 0.00042 -0.00103 -0.00061 -0.87032 D6 1.68280 0.00011 0.00265 -0.00179 0.00086 1.68366 D7 2.90228 0.00021 0.00204 -0.00101 0.00104 2.90331 D8 -0.00732 -0.00003 -0.00006 -0.00033 -0.00039 -0.00771 D9 3.13363 0.00002 0.00086 -0.00091 -0.00005 3.13359 D10 0.00739 -0.00001 -0.00175 0.00203 0.00028 0.00767 D11 -3.12807 0.00007 -0.00065 0.00114 0.00048 -3.12759 D12 0.00074 -0.00007 -0.00278 0.00266 -0.00012 0.00062 D13 3.13454 -0.00007 -0.00158 0.00123 -0.00035 3.13419 D14 0.00417 0.00007 0.00176 -0.00144 0.00032 0.00450 D15 -3.13680 0.00002 0.00087 -0.00087 -0.00001 -3.13680 D16 -0.00541 0.00006 0.00299 -0.00310 -0.00011 -0.00552 D17 3.13036 -0.00003 0.00195 -0.00226 -0.00030 3.13006 D18 -3.13813 0.00004 0.00160 -0.00148 0.00013 -3.13800 D19 -0.00236 -0.00004 0.00057 -0.00063 -0.00006 -0.00242 D20 -0.86092 -0.00030 -0.00093 -0.00090 -0.00182 -0.86275 D21 -3.01269 -0.00003 -0.00085 0.00123 0.00038 -3.01231 D22 1.19209 0.00021 -0.00066 0.00163 0.00097 1.19306 D23 2.27101 -0.00029 0.00057 -0.00267 -0.00209 2.26892 D24 0.11924 -0.00002 0.00065 -0.00054 0.00011 0.11935 D25 -1.95916 0.00022 0.00084 -0.00014 0.00070 -1.95846 D26 -0.00859 0.00011 0.00290 -0.00202 0.00088 -0.00771 D27 -3.13754 0.00006 0.00108 -0.00056 0.00052 -3.13703 D28 -0.00372 0.00000 0.00042 -0.00040 0.00002 -0.00370 D29 -3.13741 -0.00003 -0.00125 0.00111 -0.00014 -3.13755 D30 1.17479 0.00073 0.01050 0.00406 0.01456 1.18935 D31 -1.33669 0.00044 0.00973 0.00260 0.01234 -1.32436 D32 -2.63923 0.00056 0.00958 0.00347 0.01306 -2.62617 D33 -2.99921 0.00033 0.01004 0.00195 0.01199 -2.98722 D34 0.77249 0.00003 0.00928 0.00048 0.00977 0.78226 D35 -0.53004 0.00016 0.00913 0.00136 0.01049 -0.51956 D36 -0.89560 0.00020 0.00978 0.00187 0.01164 -0.88396 D37 2.87610 -0.00009 0.00901 0.00041 0.00942 2.88552 D38 1.57356 0.00003 0.00886 0.00128 0.01014 1.58371 D39 -0.04465 -0.00005 0.00221 -0.00279 -0.00058 -0.04524 D40 -2.56213 -0.00008 0.00135 -0.00156 -0.00021 -2.56234 D41 2.45619 0.00035 0.00372 -0.00208 0.00165 2.45784 D42 -0.06128 0.00032 0.00286 -0.00085 0.00202 -0.05926 D43 0.07593 -0.00004 0.00139 -0.00270 -0.00131 0.07462 D44 2.66116 -0.00004 0.00118 -0.00206 -0.00088 2.66028 D45 -2.38572 -0.00004 0.00235 -0.00268 -0.00033 -2.38605 D46 0.19952 -0.00004 0.00214 -0.00205 0.00009 0.19961 D47 -2.89576 -0.00004 -0.00164 0.00223 0.00059 -2.89517 D48 0.25897 -0.00002 -0.00142 0.00231 0.00089 0.25986 D49 -0.30855 0.00001 -0.00022 0.00015 -0.00007 -0.30862 D50 2.84619 0.00003 -0.00001 0.00023 0.00023 2.84642 D51 2.26270 0.00014 -0.00097 0.00180 0.00083 2.26353 D52 -0.86575 0.00016 -0.00075 0.00187 0.00112 -0.86463 D53 0.10982 0.00018 0.00203 -0.00088 0.00114 0.11097 D54 3.09047 0.00008 0.00085 -0.00094 -0.00008 3.09039 D55 -2.43775 0.00013 0.00130 0.00009 0.00139 -2.43636 D56 0.54290 0.00002 0.00013 0.00004 0.00017 0.54307 D57 1.28455 0.00004 0.00275 -0.00200 0.00074 1.28529 D58 -2.01799 -0.00006 0.00157 -0.00206 -0.00049 -2.01847 D59 -0.18812 0.00002 -0.00014 0.00057 0.00042 -0.18770 D60 -2.54816 0.00003 -0.00066 0.00151 0.00085 -2.54731 D61 2.32889 0.00010 -0.00142 0.00267 0.00125 2.33014 D62 -0.03115 0.00012 -0.00194 0.00362 0.00168 -0.02947 D63 3.13687 0.00007 -0.00108 0.00191 0.00083 3.13770 D64 -0.20351 0.00007 -0.00050 0.00093 0.00043 -0.20308 D65 -0.01798 0.00005 -0.00130 0.00183 0.00053 -0.01745 D66 2.92482 0.00005 -0.00072 0.00086 0.00014 2.92496 D67 -2.81740 -0.00000 0.00171 -0.00267 -0.00096 -2.81836 D68 0.54304 -0.00001 -0.00030 -0.00071 -0.00101 0.54203 D69 0.51865 0.00001 0.00112 -0.00166 -0.00054 0.51811 D70 -2.40409 0.00000 -0.00089 0.00030 -0.00060 -2.40468 D71 -0.28567 0.00001 -0.00120 0.00181 0.00060 -0.28506 D72 2.62025 0.00003 0.00093 -0.00022 0.00071 2.62096 D73 2.71776 -0.00010 -0.00052 -0.00112 -0.00164 2.71612 D74 -0.25552 -0.00002 0.00052 -0.00089 -0.00037 -0.25589 D75 -0.15100 -0.00006 -0.00240 0.00301 0.00061 -0.15039 D76 2.97640 -0.00000 -0.00036 0.00139 0.00102 2.97742 D77 1.16452 0.00003 -0.00270 0.00354 0.00084 1.16536 D78 -1.99126 0.00009 -0.00066 0.00191 0.00125 -1.99001 D79 -2.76052 -0.00004 -0.00204 0.00225 0.00021 -2.76032 D80 0.36688 0.00001 -0.00001 0.00062 0.00061 0.36750 D81 0.01423 -0.00012 -0.00353 0.00262 -0.00090 0.01333 D82 -3.13596 -0.00009 -0.00170 0.00097 -0.00073 -3.13669 D83 -3.12561 -0.00000 -0.00112 0.00115 0.00004 -3.12557 D84 0.00739 0.00003 0.00071 -0.00050 0.00021 0.00760 D85 -3.01370 0.00003 0.00088 -0.00040 0.00048 -3.01322 D86 0.12867 0.00002 0.00076 -0.00038 0.00038 0.12905 D87 0.13685 -0.00000 -0.00102 0.00132 0.00030 0.13715 D88 -3.00396 -0.00001 -0.00114 0.00133 0.00020 -3.00376 D89 -3.13354 -0.00001 0.00001 -0.00011 -0.00009 -3.13363 D90 0.01750 0.00000 -0.00018 0.00024 0.00005 0.01755 D91 0.00727 -0.00000 0.00013 -0.00012 0.00001 0.00728 D92 -3.12487 0.00001 -0.00007 0.00022 0.00015 -3.12472 D93 3.13500 0.00001 0.00007 0.00003 0.00010 3.13509 D94 -0.00528 0.00001 0.00006 0.00002 0.00008 -0.00521 D95 -0.00583 0.00000 -0.00004 0.00004 -0.00000 -0.00583 D96 3.13707 -0.00000 -0.00005 0.00003 -0.00002 3.13705 D97 -0.00366 -0.00000 -0.00004 0.00000 -0.00004 -0.00370 D98 -3.14080 0.00001 -0.00017 0.00024 0.00007 -3.14073 D99 3.12861 -0.00001 0.00015 -0.00034 -0.00018 3.12843 D100 -0.00852 -0.00000 0.00003 -0.00010 -0.00007 -0.00860 D101 -0.00146 0.00000 -0.00012 0.00019 0.00007 -0.00140 D102 -3.14007 0.00000 0.00004 -0.00003 0.00000 -3.14006 D103 3.13570 -0.00000 -0.00001 -0.00004 -0.00004 3.13566 D104 -0.00291 -0.00001 0.00016 -0.00026 -0.00011 -0.00301 D105 0.00288 -0.00000 0.00021 -0.00027 -0.00006 0.00282 D106 -3.14001 -0.00000 0.00010 -0.00011 -0.00002 -3.14003 D107 3.14148 0.00000 0.00005 -0.00004 0.00000 3.14149 D108 -0.00141 0.00000 -0.00006 0.00011 0.00005 -0.00136 D109 0.00081 0.00000 -0.00012 0.00015 0.00003 0.00084 D110 3.14107 0.00000 -0.00012 0.00016 0.00005 3.14112 D111 -3.13947 -0.00000 -0.00001 -0.00000 -0.00002 -3.13949 D112 0.00079 0.00000 -0.00001 0.00001 0.00000 0.00079 Item Value Threshold Converged? Maximum Force 0.001259 0.000002 NO RMS Force 0.000228 0.000001 NO Maximum Displacement 0.075935 0.000006 NO RMS Displacement 0.011388 0.000004 NO Predicted change in Energy=-2.735491D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.573068 5.339123 7.259904 2 9 0 -1.132327 7.962873 3.817303 3 9 0 3.867729 9.616667 3.810778 4 8 0 3.099205 5.642860 4.901807 5 1 0 3.281793 5.386656 3.976810 6 7 0 5.306495 7.393047 0.963971 7 7 0 4.431333 5.992604 2.495046 8 7 0 4.971827 7.072462 3.099997 9 7 0 2.034120 7.553702 8.474081 10 7 0 -0.320297 9.368255 15.487141 11 6 0 4.654041 6.232672 1.215198 12 6 0 5.483949 7.896147 2.172105 13 6 0 4.923512 7.196840 4.548229 14 6 0 3.515695 6.949762 5.054555 15 6 0 2.402590 8.021439 4.905073 16 6 0 1.042803 7.532406 4.559419 17 6 0 0.096814 8.391217 4.136565 18 6 0 0.332467 9.824079 4.263071 19 6 0 1.621620 10.187885 4.195003 20 6 0 2.650881 9.360416 4.336338 21 6 0 3.036134 7.605101 6.283592 22 6 0 2.253884 6.942719 7.347777 23 6 0 0.948206 5.551114 8.842453 24 6 0 1.294811 6.777548 9.339577 25 6 0 0.947007 7.317657 10.667452 26 6 0 0.331328 6.518813 11.639853 27 6 0 0.001477 7.041511 12.879972 28 6 0 0.290778 8.381101 13.165300 29 6 0 0.910758 9.187794 12.205409 30 6 0 1.235086 8.655098 10.966838 31 6 0 -0.048018 8.927519 14.451757 32 1 0 4.333781 5.546872 0.444678 33 1 0 5.960437 8.832619 2.422499 34 1 0 0.815056 6.478861 4.662735 35 1 0 -0.482995 10.458999 4.603066 36 1 0 3.657244 8.399858 6.684367 37 1 0 0.366319 4.770644 9.309865 38 1 0 0.113670 5.476391 11.434302 39 1 0 -0.474129 6.420468 13.630465 40 1 0 1.133008 10.223989 12.434171 41 1 0 1.715062 9.269504 10.214652 42 1 0 5.289339 8.185658 4.814460 43 1 0 5.569442 6.435049 4.993368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.104384 0.000000 3 F 5.954773 5.266464 0.000000 4 O 2.825238 4.946158 4.191911 0.000000 5 H 3.701446 5.113394 4.273626 0.977035 0.000000 6 N 7.602358 7.065737 3.888295 4.841677 4.147556 7 N 5.594693 6.048524 3.896490 2.772974 1.970848 8 N 5.644542 6.210319 2.863079 2.965973 2.543022 9 N 2.567324 5.646184 5.418888 4.188898 5.145700 10 N 9.354473 11.782174 12.407205 11.731192 12.701020 11 C 6.843193 6.576215 4.336674 4.044314 3.197704 12 C 6.907898 6.818082 2.873605 4.267971 3.795260 13 C 4.693587 6.147703 2.741182 2.422388 2.509686 14 C 3.351346 4.915415 2.963662 1.380140 1.912993 15 C 3.664444 3.698962 2.426699 2.478492 2.928609 16 C 3.519132 2.338212 3.589542 2.813610 3.155431 17 C 4.609756 1.340223 3.978399 4.141668 4.381438 18 C 5.534883 2.410066 3.570107 5.054247 5.335840 19 C 5.736416 3.560556 2.349239 4.831157 5.084838 20 C 5.087210 4.066348 1.350036 3.786947 4.039563 21 C 2.868519 4.856609 3.294352 2.400770 3.209842 22 C 1.744348 4.997138 4.718565 2.896027 3.852447 23 C 1.714600 5.949566 7.097189 4.490424 5.398811 24 C 2.543920 6.147480 6.726673 4.923125 5.885740 25 C 3.989728 7.187801 7.799362 6.378053 7.344704 26 C 4.702928 8.088256 9.132209 7.336872 8.289104 27 C 6.078914 9.179673 10.189682 8.671982 9.631475 28 C 6.765471 9.464946 10.091001 9.147160 10.116383 29 C 6.301503 8.719803 8.910525 8.408238 9.369114 30 C 4.985106 7.563047 7.685351 7.023754 7.983245 31 C 8.199223 10.733028 11.359509 10.578069 11.547721 32 H 7.356086 6.862216 5.301987 4.625948 3.688944 33 H 7.406348 7.280744 2.630870 4.950573 4.633106 34 H 2.935792 2.590242 4.459873 2.444051 2.783557 35 H 6.123668 2.696238 4.501782 6.009708 6.347793 36 H 3.747416 5.599197 3.127690 3.330160 4.068318 37 H 2.445762 6.527213 8.123039 5.259316 6.109086 38 H 4.424284 8.108871 9.452670 7.184332 8.103039 39 H 6.778228 9.955421 11.202396 9.463766 10.410032 40 H 7.129418 9.192105 9.066998 9.032673 9.977174 41 H 4.919206 7.123271 6.764917 6.579873 7.512777 42 H 5.281441 6.502442 2.253029 3.357102 3.544899 43 H 4.723265 6.973599 3.796978 2.595769 2.714010 6 7 8 9 10 6 N 0.000000 7 N 2.251964 0.000000 8 N 2.185723 1.350627 0.000000 9 N 8.193657 6.628162 6.143493 0.000000 10 N 15.699831 14.239647 13.664501 7.617013 0.000000 11 C 1.354726 1.321076 2.087751 7.829464 15.435812 12 C 1.320677 2.199038 1.342277 7.192600 14.599540 13 C 3.609997 2.430635 1.454367 4.887561 12.323651 14 C 4.487353 2.881949 2.440425 3.775311 11.375535 15 C 4.935568 3.747026 3.280219 3.618338 11.009459 16 C 5.579044 4.256144 4.216478 4.038285 11.164385 17 C 6.180815 5.218810 5.155515 4.823757 11.400182 18 C 6.444760 5.882756 5.517952 5.077681 11.252272 19 C 5.641719 5.327732 4.704124 5.041784 11.487176 20 C 4.721831 4.231137 3.485694 4.556921 11.539860 21 C 5.787735 4.347391 3.763760 2.409340 9.953877 22 C 7.090431 5.403055 5.044570 1.300061 8.874620 23 C 9.190097 7.253735 7.174945 2.307653 7.767338 24 C 9.307160 7.569776 7.248433 1.377706 6.863883 25 C 10.638062 8.982456 8.574711 2.459350 5.388916 26 C 11.810632 10.035658 9.734983 3.740668 4.831725 27 C 13.048290 11.338894 10.970563 4.879124 3.509217 28 C 13.228987 11.692024 11.177437 5.072609 2.595926 29 C 12.203014 10.811792 10.191931 4.225518 3.509676 30 C 10.873201 9.438015 8.851845 2.839958 4.833316 31 C 14.592662 13.101193 12.550002 6.477289 1.157758 32 H 2.150396 2.100524 3.128138 8.589944 16.203059 33 H 2.151118 3.226315 2.129437 7.326202 14.505840 34 H 5.889789 4.244146 4.480318 4.143400 11.260790 35 H 7.494082 6.967284 6.594159 5.455399 10.939802 36 H 6.037933 4.893312 4.042007 2.559998 9.708112 37 H 10.046705 8.028653 8.066693 3.350448 7.730990 38 H 11.843430 9.940774 9.778026 4.094662 5.635640 39 H 13.957135 12.175557 11.873260 5.844983 3.487171 40 H 12.529873 11.294679 10.573337 4.860529 3.487836 41 H 10.099237 8.815244 8.127228 2.464825 5.652573 42 H 3.931258 3.305350 2.068672 4.938487 12.114977 43 H 4.150053 2.780766 2.085256 5.085789 12.385960 11 12 13 14 15 11 C 0.000000 12 C 2.090830 0.000000 13 C 3.480134 2.539505 0.000000 14 C 4.068256 3.616377 1.516364 0.000000 15 C 4.678023 4.120630 2.676257 1.552366 0.000000 16 C 5.090595 5.055230 3.895206 2.588403 1.485816 17 C 5.827694 5.755468 4.989290 3.822204 2.458443 18 C 6.392475 5.884456 5.297301 4.361317 2.819058 19 C 5.806766 4.925623 4.469185 3.848609 2.409897 20 C 4.851489 3.854123 3.144966 2.659886 1.475794 21 C 5.494525 4.793832 2.596220 1.473085 1.573222 22 C 6.623704 6.174944 3.876720 2.617458 2.674426 23 C 8.507218 8.400339 6.078802 4.785017 4.870390 24 C 8.808340 8.376920 6.024972 4.829431 4.737010 25 C 10.210994 9.648285 7.298772 6.183698 5.984900 26 C 11.288984 10.866683 8.475789 7.327487 7.204530 27 C 12.584416 12.060113 9.678249 8.578771 8.385977 28 C 12.901890 12.167767 9.854877 8.844943 8.533490 29 C 11.980387 11.101785 8.871217 7.932793 7.541939 30 C 10.613759 9.796743 7.545167 6.562351 6.205609 31 C 14.303079 13.507637 11.215669 10.242997 9.897759 32 H 1.080088 3.134643 4.461985 4.887569 5.454183 33 H 3.150233 1.080147 2.875711 4.055814 4.413554 34 H 5.165648 5.478183 4.172291 2.769246 2.226777 35 H 7.465161 6.934133 6.314666 5.339299 3.789394 36 H 5.966751 4.893985 2.759307 2.186116 2.209806 37 H 9.276083 9.322367 7.023361 5.724927 5.840912 38 H 11.207900 10.976494 8.573945 7.378738 7.372059 39 H 13.433997 12.998859 10.593597 9.473389 9.325829 40 H 12.417473 11.386814 9.258489 8.417630 7.946721 41 H 9.942340 8.987390 6.833626 5.937179 5.497453 42 H 4.143965 2.665282 1.087414 2.175062 2.892835 43 H 3.892748 3.178308 1.093480 2.118147 3.543075 16 17 18 19 20 16 C 0.000000 17 C 1.345830 0.000000 18 C 2.417471 1.457610 0.000000 19 C 2.742151 2.357215 1.341232 0.000000 20 C 2.444851 2.739071 2.365459 1.328179 0.000000 21 C 2.636555 3.723882 4.039330 3.610239 2.649782 22 C 3.096674 4.130736 4.637833 4.568462 3.882220 23 C 4.720048 5.562053 6.293497 6.599388 6.141250 24 C 4.845950 5.577675 5.998198 6.180926 5.791591 25 C 6.112557 6.672918 6.904774 7.112377 6.867245 26 C 7.187914 7.736938 8.083421 8.399567 8.172904 27 C 8.399818 8.847483 9.061084 9.378338 9.240690 28 C 8.680266 9.030824 9.018515 9.246720 9.191285 29 C 7.824252 8.148821 7.988744 8.103833 8.061024 30 C 6.507874 6.929496 6.864527 6.953891 6.816559 31 C 10.049606 10.330140 10.235132 10.467914 10.478223 32 H 5.630629 6.298589 6.991791 6.554370 5.702657 33 H 5.517254 6.124943 6.003727 4.878919 3.859340 34 H 1.082820 2.109463 3.403396 3.824418 3.432221 35 H 3.300744 2.197618 1.087979 2.160884 3.331547 36 H 3.478962 4.378131 4.352611 3.679367 2.729227 37 H 5.536397 6.320143 7.142022 7.555401 7.142912 38 H 7.235641 7.858337 8.389090 8.768098 8.479633 39 H 9.263983 9.713082 9.999162 10.373695 10.236688 40 H 8.322528 8.560549 8.219956 8.253722 8.283996 41 H 5.954083 6.350846 6.135181 6.090019 5.953032 42 H 4.304050 5.240621 5.249670 4.224311 2.927476 43 H 4.677922 5.874551 6.280507 5.505131 4.184191 21 22 23 24 25 21 C 0.000000 22 C 1.477551 0.000000 23 C 3.889226 2.423926 0.000000 24 C 3.613322 2.216837 1.367993 0.000000 25 C 4.864700 3.587303 2.539940 1.475106 0.000000 26 C 6.097994 4.722057 3.023644 2.507292 1.400991 27 C 7.282789 5.973967 4.406715 3.778464 2.421886 28 C 7.449635 6.306052 5.208459 4.267977 2.792991 29 C 6.487686 5.517330 4.953415 3.764277 2.421578 30 C 5.126311 4.131318 3.772271 2.485305 1.400489 31 C 8.830612 7.726883 6.622452 5.706133 4.231158 32 H 6.325592 7.343511 9.054544 9.479933 10.913800 33 H 4.996637 6.447373 8.781033 8.592866 9.767744 34 H 2.971326 3.081370 4.283514 4.710863 6.064455 35 H 4.832511 5.233371 6.641391 6.256853 6.977801 36 H 1.085375 2.129034 4.484592 3.906804 4.937763 37 H 4.931570 3.482901 1.079907 2.211479 2.944064 38 H 6.293014 4.840488 2.723915 2.734223 2.161659 39 H 8.228114 6.869277 5.069899 4.654931 3.406468 40 H 6.950546 6.155850 5.896638 4.634722 3.406268 41 H 4.468636 3.731384 4.037007 2.674363 2.145844 42 H 2.751786 4.144464 6.481588 6.198041 7.339399 43 H 3.074304 4.098036 6.078866 6.105678 7.371643 26 27 28 29 30 26 C 0.000000 27 C 1.385609 0.000000 28 C 2.407644 1.399860 0.000000 29 C 2.789095 2.426594 1.398756 0.000000 30 C 2.415251 2.790257 2.408324 1.386727 0.000000 31 C 3.721905 2.455603 1.438168 2.456232 3.723605 32 H 11.928799 13.252900 13.645254 12.778428 11.400826 33 H 11.045368 12.168649 12.155520 11.015023 9.765561 34 H 6.993981 8.276562 8.728517 8.014950 6.682376 35 H 8.105834 8.967782 8.844673 7.832888 6.833992 36 H 6.257546 7.320878 7.303145 6.216585 4.926617 37 H 2.913102 4.246836 5.282564 5.309595 4.311531 38 H 1.084560 2.133577 3.386010 3.873560 3.402980 39 H 2.149645 1.084037 2.155352 3.406874 3.874261 40 H 3.873236 3.406944 2.154098 1.084171 2.150559 41 H 3.392966 3.873533 3.394727 2.148650 1.083354 42 H 8.599199 9.712005 9.734492 8.648837 7.383028 43 H 8.462896 9.673084 9.921284 9.016345 7.706984 31 32 33 34 35 31 C 0.000000 32 H 15.060784 0.000000 33 H 13.446694 4.165804 0.000000 34 H 10.127477 5.571538 6.085538 0.000000 35 H 9.976540 8.038814 6.994126 4.186884 0.000000 36 H 8.622049 6.894270 4.863692 3.981866 5.070843 37 H 6.624979 9.743450 9.758565 4.971437 7.431869 38 H 4.587098 11.772262 11.254401 6.881207 8.476330 39 H 2.672339 14.062154 13.146886 9.060111 9.889578 40 H 2.673259 13.261535 11.201498 8.632630 7.999556 41 H 4.602007 10.778130 8.884353 6.278653 6.142983 42 H 11.041523 5.193388 2.567179 4.791177 6.207463 43 H 11.279601 4.796488 3.537031 4.766069 7.278496 36 37 38 39 40 36 H 0.000000 37 H 5.558292 0.000000 38 H 6.607984 2.252808 0.000000 39 H 8.320727 4.700624 2.461691 0.000000 40 H 6.539072 6.331514 4.957668 4.298928 0.000000 41 H 4.122046 4.783042 4.294149 4.957554 2.485174 42 H 2.491218 7.490467 8.828929 10.679673 8.915709 43 H 3.221251 6.962390 8.495299 10.541556 9.455346 41 42 43 41 H 0.000000 42 H 6.565992 0.000000 43 H 7.081821 1.781880 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252962 0.0636192 0.0616890 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.3499159547 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.006591 -0.006956 0.004696 Rot= 1.000000 0.000167 -0.000045 -0.000274 Ang= 0.04 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36164352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2848 1710. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2169. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1773 1237. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21486815 A.U. after 10 cycles NFock= 10 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 -0.000094990 0.000024584 -0.000181435 2 9 0.000105937 0.000043390 0.000066901 3 9 0.000005285 0.000329030 -0.000050298 4 8 0.000141436 0.000216058 0.000585437 5 1 0.000060371 -0.000155212 -0.000702349 6 7 -0.000098452 -0.000040019 0.000257539 7 7 0.000043140 -0.000068382 0.000110070 8 7 -0.000149323 -0.000110902 0.000316802 9 7 -0.000165071 -0.000103590 -0.000007836 10 7 0.000020888 -0.000115428 -0.000139296 11 6 0.000059568 0.000290037 -0.000003098 12 6 0.000217193 -0.000311204 -0.000320231 13 6 -0.000067583 0.000009355 -0.000119138 14 6 -0.000096894 -0.000234452 0.000016777 15 6 -0.000199002 0.000318611 -0.000256671 16 6 0.000088408 -0.000115686 0.000017006 17 6 -0.000117742 0.000201210 -0.000019574 18 6 0.000135076 -0.000520645 -0.000098221 19 6 0.000092506 0.000483361 -0.000002219 20 6 -0.000347657 -0.000271953 0.000177569 21 6 0.000128625 -0.000121152 0.000141080 22 6 -0.000000883 -0.000158986 0.000200976 23 6 0.000261001 0.000127105 -0.000034007 24 6 0.000000369 0.000171312 -0.000028594 25 6 0.000008071 0.000013966 -0.000004605 26 6 0.000075467 0.000215794 -0.000049153 27 6 0.000096534 0.000150167 -0.000160256 28 6 -0.000037419 -0.000061283 0.000088990 29 6 -0.000073416 -0.000235469 0.000008497 30 6 -0.000041637 -0.000191505 -0.000059494 31 6 -0.000050489 0.000233303 0.000296364 32 1 -0.000010663 -0.000031664 -0.000093161 33 1 -0.000012483 0.000110312 -0.000063345 34 1 -0.000063854 -0.000044351 0.000040014 35 1 -0.000050828 0.000062016 -0.000007094 36 1 0.000029295 0.000097185 0.000055670 37 1 -0.000031370 -0.000050543 0.000036528 38 1 0.000009217 -0.000099885 -0.000059933 39 1 -0.000022387 0.000016282 0.000088395 40 1 -0.000013179 0.000051445 0.000065063 41 1 0.000042242 -0.000002366 -0.000113062 42 1 -0.000003779 0.000007692 0.000043996 43 1 0.000128469 -0.000127538 -0.000040607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702349 RMS 0.000167442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000716854 RMS 0.000121380 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= -2.18D-05 DEPred=-2.74D-05 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 2.5227D-01 1.0874D-01 Trust test= 7.96D-01 RLast= 3.62D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00798 0.01020 0.01052 0.01101 0.01200 Eigenvalues --- 0.01438 0.01559 0.01574 0.01616 0.01638 Eigenvalues --- 0.01711 0.01786 0.01809 0.01869 0.01957 Eigenvalues --- 0.02073 0.02091 0.02100 0.02105 0.02147 Eigenvalues --- 0.02152 0.02182 0.02182 0.02206 0.02210 Eigenvalues --- 0.02213 0.02230 0.02354 0.02382 0.02457 Eigenvalues --- 0.02502 0.02550 0.02570 0.02604 0.02714 Eigenvalues --- 0.02786 0.03020 0.04584 0.05215 0.05454 Eigenvalues --- 0.06684 0.09187 0.09303 0.11589 0.12654 Eigenvalues --- 0.13894 0.15681 0.15872 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16080 Eigenvalues --- 0.16139 0.17729 0.18574 0.20548 0.20717 Eigenvalues --- 0.22014 0.22523 0.22980 0.23094 0.23231 Eigenvalues --- 0.23518 0.23806 0.24162 0.24510 0.24542 Eigenvalues --- 0.24685 0.24986 0.24998 0.25000 0.25000 Eigenvalues --- 0.25716 0.29193 0.30403 0.30444 0.31056 Eigenvalues --- 0.32623 0.33412 0.33502 0.34383 0.34811 Eigenvalues --- 0.34962 0.35009 0.35180 0.35252 0.35288 Eigenvalues --- 0.35384 0.35435 0.35487 0.35577 0.35615 Eigenvalues --- 0.35869 0.35926 0.35949 0.37187 0.39821 Eigenvalues --- 0.41715 0.42063 0.42501 0.45666 0.45747 Eigenvalues --- 0.46637 0.47402 0.47872 0.48127 0.48630 Eigenvalues --- 0.49446 0.51344 0.52177 0.53959 0.54381 Eigenvalues --- 0.55326 0.55557 0.57286 0.58803 0.60315 Eigenvalues --- 0.62346 0.64557 1.29625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.44510003D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99935 0.15693 0.05626 -0.21254 Iteration 1 RMS(Cart)= 0.00333877 RMS(Int)= 0.00000382 Iteration 2 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29634 -0.00008 -0.00004 -0.00019 -0.00022 3.29612 R2 3.24013 0.00006 -0.00019 0.00027 0.00007 3.24020 R3 2.53265 -0.00013 0.00075 -0.00050 0.00025 2.53291 R4 2.55120 0.00009 -0.00049 0.00038 -0.00011 2.55109 R5 1.84633 0.00072 -0.00188 0.00225 0.00037 1.84670 R6 2.60809 -0.00010 -0.00019 -0.00022 -0.00041 2.60768 R7 2.56006 -0.00021 0.00060 -0.00083 -0.00024 2.55982 R8 2.49572 -0.00026 0.00094 -0.00102 -0.00008 2.49564 R9 2.55232 -0.00002 -0.00013 -0.00030 -0.00043 2.55189 R10 2.49647 0.00007 -0.00010 0.00027 0.00017 2.49664 R11 2.53654 0.00014 -0.00063 0.00066 0.00003 2.53657 R12 2.74835 -0.00019 0.00032 -0.00029 0.00003 2.74839 R13 2.45676 -0.00011 0.00033 -0.00028 0.00005 2.45681 R14 2.60349 -0.00028 0.00044 -0.00092 -0.00048 2.60301 R15 2.18785 -0.00017 0.00014 -0.00018 -0.00005 2.18780 R16 2.04107 0.00009 -0.00018 0.00025 0.00007 2.04114 R17 2.04118 0.00007 -0.00021 0.00029 0.00007 2.04126 R18 2.86551 0.00002 -0.00012 0.00015 0.00003 2.86554 R19 2.05491 0.00001 -0.00028 0.00025 -0.00002 2.05489 R20 2.06638 0.00015 -0.00042 0.00065 0.00023 2.06661 R21 2.93355 0.00052 0.00068 0.00107 0.00174 2.93529 R22 2.78373 0.00010 -0.00040 0.00015 -0.00025 2.78348 R23 2.80779 -0.00001 -0.00045 0.00022 -0.00023 2.80755 R24 2.78885 0.00023 -0.00063 0.00046 -0.00018 2.78867 R25 2.97296 0.00004 0.00025 0.00052 0.00077 2.97373 R26 2.54325 -0.00000 -0.00002 0.00000 -0.00002 2.54323 R27 2.04623 0.00006 -0.00014 0.00017 0.00003 2.04626 R28 2.75448 -0.00023 -0.00037 -0.00031 -0.00068 2.75381 R29 2.53456 0.00000 0.00066 -0.00024 0.00042 2.53498 R30 2.05598 0.00007 -0.00021 0.00027 0.00007 2.05605 R31 2.50989 0.00005 0.00068 -0.00018 0.00050 2.51040 R32 2.79217 -0.00003 -0.00002 -0.00008 -0.00010 2.79206 R33 2.05106 0.00011 -0.00031 0.00044 0.00013 2.05119 R34 2.58513 -0.00001 0.00005 -0.00001 0.00004 2.58517 R35 2.04073 0.00007 -0.00019 0.00024 0.00005 2.04078 R36 2.78755 -0.00004 0.00021 -0.00020 0.00001 2.78756 R37 2.64749 -0.00014 0.00030 -0.00045 -0.00014 2.64735 R38 2.64654 -0.00020 0.00026 -0.00064 -0.00038 2.64616 R39 2.61842 0.00010 -0.00011 0.00034 0.00023 2.61865 R40 2.04952 0.00010 -0.00031 0.00041 0.00010 2.04962 R41 2.64535 -0.00010 0.00016 -0.00035 -0.00018 2.64517 R42 2.04853 0.00006 -0.00021 0.00025 0.00004 2.04857 R43 2.64327 -0.00006 0.00003 -0.00014 -0.00011 2.64315 R44 2.71774 0.00019 -0.00034 0.00068 0.00034 2.71809 R45 2.62053 0.00016 -0.00016 0.00049 0.00033 2.62086 R46 2.04879 0.00006 -0.00023 0.00025 0.00002 2.04881 R47 2.04724 0.00010 -0.00025 0.00040 0.00015 2.04739 A1 1.55288 -0.00017 0.00067 -0.00113 -0.00046 1.55242 A2 1.87203 -0.00001 0.00064 -0.00054 0.00010 1.87213 A3 1.79401 0.00007 0.00060 -0.00127 -0.00067 1.79333 A4 1.79381 -0.00005 0.00048 -0.00081 -0.00033 1.79348 A5 1.91100 -0.00008 0.00055 -0.00060 -0.00005 1.91095 A6 2.09566 -0.00013 0.00020 0.00022 0.00042 2.09608 A7 2.27649 0.00021 -0.00076 0.00039 -0.00037 2.27612 A8 1.95002 0.00004 -0.00005 -0.00007 -0.00012 1.94990 A9 2.00039 0.00003 -0.00089 0.00150 0.00061 2.00100 A10 2.15840 -0.00006 0.00071 -0.00117 -0.00046 2.15794 A11 2.12440 0.00002 0.00018 -0.00033 -0.00016 2.12424 A12 1.92553 0.00003 -0.00074 0.00119 0.00044 1.92598 A13 2.21630 -0.00009 0.00085 -0.00133 -0.00048 2.21582 A14 2.14133 0.00007 -0.00010 0.00013 0.00003 2.14136 A15 1.92773 -0.00012 -0.00062 0.00099 0.00038 1.92811 A16 1.88640 0.00015 0.00043 -0.00020 0.00023 1.88663 A17 1.90304 -0.00013 0.00033 -0.00102 -0.00069 1.90235 A18 1.95925 0.00005 0.00041 -0.00041 0.00000 1.95925 A19 1.87442 0.00004 -0.00026 0.00034 0.00008 1.87450 A20 1.91252 -0.00001 -0.00030 0.00027 -0.00003 1.91249 A21 1.97960 -0.00035 0.00079 -0.00120 -0.00042 1.97918 A22 2.01161 0.00003 -0.00129 0.00164 0.00035 2.01196 A23 1.99914 0.00016 0.00027 -0.00057 -0.00030 1.99884 A24 2.11890 0.00033 -0.00008 0.00071 0.00063 2.11954 A25 2.10406 0.00013 -0.00016 0.00011 -0.00005 2.10401 A26 2.03913 -0.00023 -0.00017 -0.00061 -0.00078 2.03835 A27 2.14459 0.00034 0.00055 0.00124 0.00179 2.14638 A28 1.94222 -0.00005 -0.00004 0.00023 0.00019 1.94241 A29 2.07749 -0.00002 -0.00032 0.00020 -0.00012 2.07737 A30 2.10602 0.00002 0.00019 -0.00105 -0.00085 2.10517 A31 2.10174 -0.00003 -0.00004 -0.00019 -0.00023 2.10151 A32 2.08349 0.00006 -0.00021 0.00049 0.00028 2.08377 A33 2.09788 -0.00003 0.00026 -0.00031 -0.00005 2.09783 A34 2.11244 -0.00002 -0.00023 -0.00025 -0.00048 2.11195 A35 2.07502 -0.00003 -0.00002 -0.00023 -0.00025 2.07477 A36 2.07874 0.00004 0.00036 0.00019 0.00054 2.07929 A37 2.00163 0.00021 0.00008 0.00100 0.00108 2.00271 A38 2.07101 -0.00009 0.00020 -0.00059 -0.00039 2.07063 A39 2.18705 -0.00012 0.00016 -0.00088 -0.00072 2.18633 A40 2.17786 -0.00024 -0.00088 -0.00062 -0.00150 2.17636 A41 2.06449 0.00035 0.00016 0.00034 0.00050 2.06499 A42 2.13982 -0.00044 -0.00058 -0.00073 -0.00131 2.13851 A43 2.06676 0.00011 0.00062 0.00053 0.00116 2.06792 A44 2.18197 -0.00025 -0.00004 0.00027 0.00023 2.18221 A45 2.03480 0.00022 -0.00044 0.00057 0.00012 2.03493 A46 2.13712 -0.00020 -0.00097 0.00044 -0.00054 2.13659 A47 1.93930 0.00011 0.00014 -0.00065 -0.00051 1.93879 A48 1.94473 0.00001 0.00066 -0.00060 0.00005 1.94478 A49 1.99293 0.00012 -0.00047 0.00091 0.00043 1.99337 A50 2.19257 0.00005 0.00001 0.00010 0.00012 2.19268 A51 2.09761 -0.00017 0.00046 -0.00099 -0.00054 2.09708 A52 1.93255 0.00010 -0.00056 0.00095 0.00039 1.93294 A53 2.10192 -0.00005 -0.00008 -0.00037 -0.00045 2.10147 A54 2.24871 -0.00006 0.00064 -0.00058 0.00006 2.24877 A55 1.99626 -0.00008 0.00041 -0.00060 -0.00019 1.99606 A56 2.07803 -0.00005 0.00024 -0.00034 -0.00010 2.07793 A57 2.20887 0.00013 -0.00064 0.00095 0.00030 2.20917 A58 2.11723 0.00012 -0.00058 0.00081 0.00023 2.11746 A59 2.08702 -0.00005 0.00022 -0.00031 -0.00010 2.08693 A60 2.07893 -0.00006 0.00037 -0.00050 -0.00013 2.07880 A61 2.10682 0.00005 -0.00025 0.00033 0.00008 2.10690 A62 2.09982 -0.00007 0.00044 -0.00060 -0.00016 2.09966 A63 2.07650 0.00002 -0.00019 0.00027 0.00008 2.07658 A64 2.08773 0.00009 -0.00044 0.00057 0.00013 2.08786 A65 2.10360 0.00003 -0.00030 0.00042 0.00012 2.10372 A66 2.09185 -0.00012 0.00074 -0.00099 -0.00025 2.09160 A67 2.09858 -0.00020 0.00095 -0.00123 -0.00028 2.09829 A68 2.09119 0.00011 -0.00038 0.00055 0.00017 2.09136 A69 2.09341 0.00009 -0.00056 0.00068 0.00012 2.09353 A70 2.08869 0.00011 -0.00067 0.00083 0.00016 2.08885 A71 2.09124 -0.00012 0.00079 -0.00099 -0.00020 2.09104 A72 2.10326 0.00000 -0.00012 0.00016 0.00004 2.10330 A73 2.10560 0.00000 0.00005 0.00000 0.00005 2.10564 A74 2.07637 -0.00008 0.00058 -0.00077 -0.00019 2.07618 A75 2.10121 0.00007 -0.00062 0.00077 0.00014 2.10136 A76 3.14245 -0.00012 -0.00035 -0.00185 -0.00220 3.14026 A77 3.14170 0.00000 -0.00003 0.00023 0.00020 3.14190 D1 0.01288 -0.00009 -0.00004 -0.00287 -0.00291 0.00997 D2 3.14142 -0.00005 -0.00023 -0.00129 -0.00153 3.13989 D3 -0.01419 0.00009 0.00012 0.00272 0.00284 -0.01135 D4 3.12497 0.00002 0.00026 0.00057 0.00083 3.12580 D5 -0.87032 -0.00010 -0.00044 -0.00238 -0.00282 -0.87313 D6 1.68366 0.00002 -0.00132 -0.00042 -0.00174 1.68192 D7 2.90331 -0.00006 -0.00160 -0.00016 -0.00177 2.90155 D8 -0.00771 -0.00001 0.00015 -0.00048 -0.00033 -0.00804 D9 3.13359 0.00002 0.00004 0.00036 0.00040 3.13399 D10 0.00767 -0.00004 -0.00032 -0.00033 -0.00065 0.00702 D11 -3.12759 0.00005 -0.00177 0.00257 0.00079 -3.12679 D12 0.00062 -0.00007 -0.00027 -0.00121 -0.00148 -0.00086 D13 3.13419 -0.00004 -0.00024 -0.00074 -0.00098 3.13321 D14 0.00450 0.00005 0.00007 0.00106 0.00113 0.00563 D15 -3.13680 0.00002 0.00018 0.00023 0.00041 -3.13639 D16 -0.00552 0.00007 0.00039 0.00100 0.00139 -0.00413 D17 3.13006 -0.00001 0.00178 -0.00176 0.00002 3.13008 D18 -3.13800 0.00004 0.00035 0.00047 0.00082 -3.13718 D19 -0.00242 -0.00004 0.00174 -0.00229 -0.00055 -0.00297 D20 -0.86275 0.00009 0.00231 0.00097 0.00328 -0.85946 D21 -3.01231 -0.00000 0.00191 0.00098 0.00289 -3.00942 D22 1.19306 -0.00000 0.00183 0.00135 0.00318 1.19624 D23 2.26892 0.00012 0.00236 0.00154 0.00390 2.27282 D24 0.11935 0.00003 0.00195 0.00156 0.00351 0.12286 D25 -1.95846 0.00003 0.00188 0.00192 0.00380 -1.95466 D26 -0.00771 0.00007 -0.00004 0.00215 0.00210 -0.00561 D27 -3.13703 0.00003 0.00014 0.00066 0.00080 -3.13623 D28 -0.00370 0.00001 0.00014 0.00003 0.00018 -0.00352 D29 -3.13755 -0.00001 -0.00001 -0.00039 -0.00040 -3.13795 D30 1.18935 -0.00015 -0.00142 0.00114 -0.00028 1.18907 D31 -1.32436 -0.00015 -0.00005 -0.00124 -0.00130 -1.32566 D32 -2.62617 -0.00020 0.00002 -0.00154 -0.00152 -2.62769 D33 -2.98722 -0.00000 -0.00103 0.00130 0.00028 -2.98695 D34 0.78226 0.00000 0.00034 -0.00108 -0.00074 0.78152 D35 -0.51956 -0.00005 0.00042 -0.00138 -0.00096 -0.52052 D36 -0.88396 0.00004 -0.00132 0.00162 0.00029 -0.88367 D37 2.88552 0.00005 0.00005 -0.00077 -0.00072 2.88480 D38 1.58371 -0.00000 0.00012 -0.00107 -0.00094 1.58276 D39 -0.04524 0.00006 0.00126 -0.00186 -0.00060 -0.04584 D40 -2.56234 -0.00003 0.00068 -0.00344 -0.00276 -2.56510 D41 2.45784 -0.00007 0.00056 -0.00038 0.00018 2.45802 D42 -0.05926 -0.00016 -0.00002 -0.00196 -0.00198 -0.06124 D43 0.07462 -0.00000 0.00055 -0.00152 -0.00096 0.07366 D44 2.66028 -0.00003 0.00112 -0.00120 -0.00008 2.66020 D45 -2.38605 0.00022 -0.00109 0.00141 0.00033 -2.38572 D46 0.19961 0.00020 -0.00053 0.00173 0.00121 0.20082 D47 -2.89517 -0.00013 -0.00043 -0.00004 -0.00047 -2.89564 D48 0.25986 -0.00011 -0.00096 0.00074 -0.00022 0.25964 D49 -0.30862 0.00010 0.00030 0.00175 0.00205 -0.30656 D50 2.84642 0.00012 -0.00023 0.00253 0.00230 2.84872 D51 2.26353 0.00003 0.00010 0.00040 0.00050 2.26403 D52 -0.86463 0.00005 -0.00043 0.00118 0.00075 -0.86388 D53 0.11097 -0.00006 -0.00064 -0.00086 -0.00150 0.10946 D54 3.09039 -0.00003 0.00063 0.00005 0.00068 3.09107 D55 -2.43636 -0.00008 -0.00114 -0.00207 -0.00321 -2.43957 D56 0.54307 -0.00004 0.00013 -0.00116 -0.00103 0.54204 D57 1.28529 0.00000 -0.00075 -0.00116 -0.00191 1.28338 D58 -2.01847 0.00004 0.00052 -0.00025 0.00028 -2.01819 D59 -0.18770 -0.00013 -0.00055 -0.00130 -0.00185 -0.18954 D60 -2.54731 -0.00005 -0.00068 0.00003 -0.00064 -2.54795 D61 2.33014 -0.00023 -0.00086 -0.00231 -0.00317 2.32697 D62 -0.02947 -0.00015 -0.00099 -0.00098 -0.00197 -0.03144 D63 3.13770 0.00002 -0.00087 0.00144 0.00057 3.13827 D64 -0.20308 -0.00001 -0.00025 -0.00030 -0.00055 -0.20363 D65 -0.01745 0.00000 -0.00033 0.00066 0.00032 -0.01712 D66 2.92496 -0.00003 0.00028 -0.00108 -0.00080 2.92416 D67 -2.81836 -0.00003 0.00041 -0.00305 -0.00263 -2.82099 D68 0.54203 -0.00002 -0.00163 -0.00079 -0.00242 0.53961 D69 0.51811 -0.00000 -0.00016 -0.00134 -0.00150 0.51661 D70 -2.40468 0.00001 -0.00221 0.00092 -0.00129 -2.40597 D71 -0.28506 0.00007 0.00061 0.00199 0.00259 -0.28247 D72 2.62096 0.00007 0.00282 -0.00038 0.00244 2.62340 D73 2.71612 0.00007 0.00087 0.00035 0.00122 2.71734 D74 -0.25589 -0.00005 -0.00054 -0.00072 -0.00125 -0.25714 D75 -0.15039 0.00000 0.00056 0.00040 0.00095 -0.14944 D76 2.97742 0.00004 0.00035 0.00207 0.00242 2.97984 D77 1.16536 0.00001 0.00038 0.00114 0.00152 1.16688 D78 -1.99001 0.00005 0.00017 0.00282 0.00299 -1.98702 D79 -2.76032 -0.00004 0.00030 -0.00021 0.00009 -2.76022 D80 0.36750 0.00001 0.00010 0.00147 0.00156 0.36906 D81 0.01333 -0.00007 -0.00018 -0.00218 -0.00236 0.01097 D82 -3.13669 -0.00006 -0.00000 -0.00173 -0.00173 -3.13842 D83 -3.12557 -0.00000 -0.00033 0.00020 -0.00013 -3.12570 D84 0.00760 0.00002 -0.00015 0.00065 0.00050 0.00810 D85 -3.01322 0.00002 0.00031 0.00080 0.00111 -3.01211 D86 0.12905 0.00002 0.00030 0.00071 0.00101 0.13006 D87 0.13715 -0.00000 0.00012 0.00033 0.00046 0.13760 D88 -3.00376 -0.00000 0.00011 0.00024 0.00035 -3.00341 D89 -3.13363 -0.00000 0.00016 -0.00024 -0.00008 -3.13371 D90 0.01755 0.00000 -0.00006 0.00018 0.00012 0.01767 D91 0.00728 -0.00000 0.00017 -0.00014 0.00002 0.00730 D92 -3.12472 0.00000 -0.00005 0.00027 0.00023 -3.12449 D93 3.13509 0.00000 -0.00010 0.00021 0.00010 3.13520 D94 -0.00521 0.00000 -0.00004 0.00013 0.00009 -0.00512 D95 -0.00583 0.00000 -0.00011 0.00011 0.00000 -0.00583 D96 3.13705 0.00000 -0.00005 0.00003 -0.00002 3.13704 D97 -0.00370 -0.00000 -0.00005 -0.00001 -0.00007 -0.00377 D98 -3.14073 0.00000 -0.00020 0.00029 0.00009 -3.14064 D99 3.12843 -0.00001 0.00016 -0.00043 -0.00027 3.12816 D100 -0.00860 -0.00000 0.00001 -0.00013 -0.00012 -0.00871 D101 -0.00140 0.00000 -0.00011 0.00020 0.00009 -0.00131 D102 -3.14006 0.00000 0.00003 -0.00002 0.00001 -3.14006 D103 3.13566 -0.00000 0.00003 -0.00009 -0.00007 3.13559 D104 -0.00301 -0.00000 0.00017 -0.00031 -0.00014 -0.00316 D105 0.00282 -0.00000 0.00017 -0.00023 -0.00007 0.00276 D106 -3.14003 -0.00000 0.00012 -0.00015 -0.00003 -3.14006 D107 3.14149 0.00000 0.00003 -0.00001 0.00001 3.14150 D108 -0.00136 0.00000 -0.00002 0.00007 0.00005 -0.00131 D109 0.00084 -0.00000 -0.00006 0.00008 0.00002 0.00086 D110 3.14112 0.00000 -0.00012 0.00016 0.00004 3.14116 D111 -3.13949 -0.00000 -0.00001 -0.00001 -0.00002 -3.13950 D112 0.00079 0.00000 -0.00007 0.00007 0.00000 0.00080 Item Value Threshold Converged? Maximum Force 0.000717 0.000002 NO RMS Force 0.000121 0.000001 NO Maximum Displacement 0.016735 0.000006 NO RMS Displacement 0.003339 0.000004 NO Predicted change in Energy=-7.124370D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.573208 5.337787 7.258948 2 9 0 -1.133088 7.963503 3.820294 3 9 0 3.865979 9.623681 3.818140 4 8 0 3.098820 5.642619 4.900628 5 1 0 3.279132 5.387223 3.974753 6 7 0 5.310328 7.391363 0.963421 7 7 0 4.428787 5.993229 2.493553 8 7 0 4.972657 7.070670 3.099285 9 7 0 2.033708 7.552910 8.472905 10 7 0 -0.322349 9.369108 15.485473 11 6 0 4.652800 6.233848 1.213944 12 6 0 5.489363 7.892368 2.172148 13 6 0 4.923650 7.195319 4.547488 14 6 0 3.515596 6.949170 5.053657 15 6 0 2.402261 8.022146 4.905619 16 6 0 1.042609 7.533035 4.560071 17 6 0 0.096266 8.392217 4.138805 18 6 0 0.330652 9.824739 4.267376 19 6 0 1.619461 10.191009 4.201680 20 6 0 2.648941 9.363033 4.340939 21 6 0 3.036955 7.603567 6.283398 22 6 0 2.254459 6.941047 7.347242 23 6 0 0.950826 5.549316 8.842577 24 6 0 1.295380 6.776714 9.338796 25 6 0 0.947077 7.317520 10.666263 26 6 0 0.333503 6.518743 11.639939 27 6 0 0.003284 7.042276 12.879744 28 6 0 0.290130 8.382616 13.163545 29 6 0 0.907983 9.189204 12.202281 30 6 0 1.232687 8.655653 10.963982 31 6 0 -0.049036 8.929978 14.449707 32 1 0 4.330158 5.549941 0.442684 33 1 0 5.969292 8.826936 2.423249 34 1 0 0.814990 6.479342 4.662307 35 1 0 -0.485948 10.458305 4.607278 36 1 0 3.658361 8.398026 6.684491 37 1 0 0.370023 4.768266 9.310429 38 1 0 0.117947 5.475573 11.435688 39 1 0 -0.470650 6.421247 13.631337 40 1 0 1.128368 10.226086 12.429787 41 1 0 1.711116 9.270040 10.210682 42 1 0 5.290208 8.183773 4.814009 43 1 0 5.569106 6.432850 4.992459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.103211 0.000000 3 F 5.955236 5.267530 0.000000 4 O 2.825259 4.945975 4.196327 0.000000 5 H 3.701156 5.111631 4.279778 0.977233 0.000000 6 N 7.603742 7.071540 3.901129 4.842568 4.148548 7 N 5.594008 6.047866 3.905313 2.772318 1.970508 8 N 5.644637 6.212659 2.873909 2.965709 2.543317 9 N 2.567591 5.643046 5.414069 4.188656 5.145353 10 N 9.355234 11.777496 12.398933 11.731584 12.701289 11 C 6.843163 6.577330 4.346480 4.044260 3.197781 12 C 6.909246 6.824830 2.888271 4.268567 3.796084 13 C 4.693389 6.148414 2.747282 2.421897 2.510314 14 C 3.351527 4.915315 2.966863 1.379926 1.913016 15 C 3.664869 3.698657 2.426931 2.479388 2.928863 16 C 3.519174 2.337998 3.590637 2.813833 3.154226 17 C 4.609359 1.340357 3.978701 4.141979 4.380359 18 C 5.534093 2.409693 3.569422 5.055086 5.335796 19 C 5.736095 3.561427 2.348576 4.833723 5.087472 20 C 5.086706 4.066141 1.349977 3.789079 4.042066 21 C 2.868451 4.856510 3.293271 2.400249 3.209466 22 C 1.744231 4.996023 4.716787 2.895649 3.852013 23 C 1.714639 5.949313 7.095318 4.490162 5.398425 24 C 2.544301 6.144899 6.722413 4.922997 5.885483 25 C 3.990135 7.184126 7.793276 6.377918 7.344442 26 C 4.703680 8.086103 9.126859 7.337090 8.289279 27 C 6.079745 9.176798 10.183159 8.672237 9.631680 28 C 6.766205 9.460313 10.082833 9.147247 10.116343 29 C 6.301784 8.713553 8.901254 8.407864 9.368544 30 C 4.985124 7.556999 7.676871 7.023182 7.982474 31 C 8.200154 10.728171 11.350717 10.578310 11.547834 32 H 7.355762 6.861530 5.310793 4.625802 3.688718 33 H 7.408353 7.289792 2.646593 4.951453 4.634194 34 H 2.936084 2.589735 4.461841 2.443928 2.781628 35 H 6.123004 2.694841 4.500956 6.010611 6.347581 36 H 3.747389 5.599144 3.124308 3.329793 4.068345 37 H 2.445523 6.527669 8.121699 5.259009 6.108638 38 H 4.425147 8.108582 9.448893 7.184743 8.103484 39 H 6.779276 9.953589 11.196462 9.464283 10.410556 40 H 7.129581 9.184597 9.056371 9.032114 9.976371 41 H 4.918777 7.115728 6.755227 6.578798 7.511442 42 H 5.281425 6.503439 2.256882 3.356657 3.545345 43 H 4.722641 6.973971 3.802771 2.595228 2.715334 6 7 8 9 10 6 N 0.000000 7 N 2.252375 0.000000 8 N 2.186042 1.350402 0.000000 9 N 8.194796 6.627342 6.143758 0.000000 10 N 15.701227 14.239377 13.665195 7.617460 0.000000 11 C 1.354601 1.321165 2.087364 7.828926 15.435624 12 C 1.320637 2.198829 1.342295 7.194186 14.601417 13 C 3.610192 2.430753 1.454384 4.887590 12.324179 14 C 4.488499 2.881297 2.440770 3.775149 11.375795 15 C 4.939197 3.747183 3.282543 3.616841 11.007775 16 C 5.582955 4.255314 4.218169 4.036451 11.162378 17 C 6.186373 5.218499 5.158127 4.821052 11.396334 18 C 6.452488 5.884015 5.522458 5.074257 11.246321 19 C 5.652153 5.332107 4.711233 5.037313 11.479117 20 C 4.730548 4.235123 3.492319 4.552823 11.533831 21 C 5.789249 4.346643 3.764239 2.408944 9.953906 22 C 7.091846 5.402255 5.044853 1.300087 8.875034 23 C 9.191273 7.252819 7.174611 2.307311 7.767873 24 C 9.308302 7.568979 7.248467 1.377453 6.864342 25 C 10.639010 8.981606 8.574694 2.459064 5.389364 26 C 11.811785 10.035133 9.734944 3.740361 4.831444 27 C 13.049342 11.338366 10.970545 4.878894 3.508562 28 C 13.229814 11.691295 11.177503 5.072532 2.596083 29 C 12.203477 10.810630 10.191874 4.225276 3.510760 30 C 10.873675 9.436722 8.851723 2.839567 4.834360 31 C 14.593492 13.100573 12.550159 6.477368 1.157733 32 H 2.150054 2.100546 3.127770 8.588947 16.202387 33 H 2.150861 3.226143 2.129502 7.328731 14.508632 34 H 5.892504 4.242562 4.480949 4.142279 11.259894 35 H 7.502042 6.968454 6.598975 5.452802 10.933812 36 H 6.039288 4.892910 4.042641 2.559716 9.708056 37 H 10.047875 8.027696 8.066202 3.350155 7.731642 38 H 11.844807 9.940478 9.777943 4.094332 5.635089 39 H 13.958399 12.175299 11.873309 5.844817 3.485641 40 H 12.530043 11.293299 10.573243 4.860291 3.489443 41 H 10.099286 8.813473 8.126921 2.464238 5.654044 42 H 3.931329 3.305306 2.068844 4.938653 12.115525 43 H 4.149561 2.781749 2.084867 5.085969 12.386856 11 12 13 14 15 11 C 0.000000 12 C 2.090139 0.000000 13 C 3.479986 2.539320 0.000000 14 C 4.067962 3.617799 1.516381 0.000000 15 C 4.678824 4.125397 2.677555 1.553289 0.000000 16 C 5.090965 5.060129 3.895727 2.588472 1.485694 17 C 5.828839 5.762211 4.990313 3.822454 2.458164 18 C 6.395225 5.893753 5.299806 4.362454 2.819266 19 C 5.812644 4.937498 4.473411 3.851066 2.410866 20 C 4.856474 3.864519 3.148960 2.661915 1.475701 21 C 5.494219 4.795840 2.596086 1.472954 1.573632 22 C 6.623406 6.176666 3.876578 2.617454 2.674349 23 C 8.507011 8.401359 6.077865 4.784721 4.870441 24 C 8.807961 8.378246 6.024633 4.829235 4.735962 25 C 10.210438 9.649497 7.298457 6.183390 5.983233 26 C 11.288882 10.867787 8.475262 7.327352 7.203543 27 C 12.584214 12.061191 9.677805 8.578616 8.384623 28 C 12.901281 12.168942 9.854725 8.844698 8.531375 29 C 11.979204 11.102900 8.871134 7.932227 7.538976 30 C 10.612518 9.797869 7.545010 6.561684 6.202660 31 C 14.302510 13.508847 11.215640 10.242849 9.895586 32 H 1.080124 3.133970 4.461941 4.886964 5.454024 33 H 3.149551 1.080186 2.875402 4.057792 4.419679 34 H 5.165294 5.481541 4.172157 2.768965 2.226853 35 H 7.467762 6.943934 6.317784 5.340939 3.790201 36 H 5.966528 4.895865 2.759392 2.186135 2.209854 37 H 9.275946 9.323234 7.022229 5.724603 5.841239 38 H 11.208208 10.977530 8.573191 7.378742 7.371901 39 H 13.434154 12.999960 10.593109 9.473408 9.324947 40 H 12.415905 11.387874 9.258528 8.416907 7.943126 41 H 9.940486 8.988390 6.833492 5.936118 5.493506 42 H 4.143545 2.665334 1.087401 2.175068 2.893916 43 H 3.893121 3.176586 1.093604 2.118309 3.544335 16 17 18 19 20 16 C 0.000000 17 C 1.345817 0.000000 18 C 2.417532 1.457253 0.000000 19 C 2.743360 2.357907 1.341453 0.000000 20 C 2.444834 2.738520 2.364962 1.328445 0.000000 21 C 2.636711 3.724097 4.040053 3.610775 2.649419 22 C 3.096345 4.130104 4.637056 4.567278 3.880656 23 C 4.720533 5.562180 6.292562 6.597751 6.139445 24 C 4.844804 5.575628 5.995036 6.176763 5.787897 25 C 6.110741 6.669825 6.900137 7.106326 6.862229 26 C 7.187221 7.735192 8.079871 8.394457 8.168637 27 C 8.398691 8.845056 9.056609 9.372051 9.235617 28 C 8.678005 9.026827 9.012391 9.238637 9.184965 29 C 7.820767 8.143324 7.981224 8.094407 8.053686 30 C 6.504343 6.924153 6.857475 6.945188 6.809615 31 C 10.047290 10.325938 10.228618 10.459261 10.471571 32 H 5.629699 6.298070 6.992726 6.558768 5.706361 33 H 5.523802 6.133885 6.015869 4.893317 3.871649 34 H 1.082835 2.109434 3.403269 3.825679 3.432540 35 H 3.300896 2.197079 1.088014 2.160718 3.331379 36 H 3.479012 4.378249 4.353344 3.679164 2.728077 37 H 5.537348 6.320891 7.141559 7.554240 7.141511 38 H 7.236177 7.858231 8.387204 8.764745 8.476659 39 H 9.263579 9.711554 9.995480 10.368129 10.232177 40 H 8.318191 8.553870 8.211113 8.242824 8.275655 41 H 5.949243 6.343974 6.126685 6.079859 5.944918 42 H 4.304653 5.241791 5.252501 4.228277 2.930996 43 H 4.678305 5.875357 6.282679 5.508973 4.187817 21 22 23 24 25 21 C 0.000000 22 C 1.477497 0.000000 23 C 3.888609 2.423304 0.000000 24 C 3.612787 2.216557 1.368012 0.000000 25 C 4.864044 3.587043 2.540156 1.475112 0.000000 26 C 6.097379 4.721828 3.024254 2.507392 1.400915 27 C 7.282170 5.973828 4.407435 3.778671 2.421984 28 C 7.449053 6.306036 5.209114 4.268273 2.793282 29 C 6.486906 5.517120 4.953608 3.764271 2.421586 30 C 5.125440 4.130944 3.772152 2.485070 1.400289 31 C 8.830137 7.727027 6.623330 5.706612 4.231632 32 H 6.324847 7.342793 9.054175 9.479222 10.912888 33 H 4.999598 6.449982 8.782686 8.594978 9.769763 34 H 2.971354 3.081252 4.284631 4.710494 6.063619 35 H 4.834227 5.233386 6.640802 6.254158 6.973477 36 H 1.085443 2.129077 4.483663 3.906106 4.936908 37 H 4.930961 3.482266 1.079933 2.211550 2.944482 38 H 6.292461 4.840216 2.724582 2.734278 2.161537 39 H 8.227599 6.869226 5.070806 4.655226 3.406599 40 H 6.949706 6.155634 5.896760 4.634683 3.406265 41 H 4.467499 3.730780 4.036526 2.673892 2.145610 42 H 2.751888 4.144564 6.480738 6.197754 7.339077 43 H 3.073904 4.097579 6.077216 6.105212 7.371421 26 27 28 29 30 26 C 0.000000 27 C 1.385730 0.000000 28 C 2.407754 1.399762 0.000000 29 C 2.788838 2.426260 1.398697 0.000000 30 C 2.414919 2.790083 2.408535 1.386901 0.000000 31 C 3.722256 2.455797 1.438350 2.456421 3.724023 32 H 11.928551 13.252523 13.644272 12.776683 11.399012 33 H 11.047047 12.170315 12.157477 11.017148 9.767747 34 H 6.994335 8.276596 8.727484 8.012690 6.679963 35 H 8.102466 8.963386 8.838579 7.825454 6.827220 36 H 6.256425 7.319755 7.302284 6.215831 4.925882 37 H 2.914124 4.248015 5.283598 5.310075 4.311635 38 H 1.084614 2.133777 3.386153 3.873355 3.402655 39 H 2.149845 1.084058 2.155130 3.406525 3.874107 40 H 3.872991 3.406600 2.153933 1.084183 2.150750 41 H 3.392672 3.873437 3.395014 2.148959 1.083433 42 H 8.598521 9.711368 9.734221 8.648777 7.382974 43 H 8.462145 9.672593 9.921483 9.016934 7.707430 31 32 33 34 35 31 C 0.000000 32 H 15.059836 0.000000 33 H 13.448665 4.165104 0.000000 34 H 10.126468 5.570046 6.090272 0.000000 35 H 9.969959 8.039325 7.007244 4.186599 0.000000 36 H 8.621273 6.893696 4.866472 3.981876 5.072953 37 H 6.626283 9.743233 9.760014 4.973009 7.431612 38 H 4.587495 11.772612 11.255840 6.882740 8.474638 39 H 2.672306 14.062272 13.148438 9.060891 9.885934 40 H 2.673247 13.259277 11.203703 8.629602 7.990718 41 H 4.602511 10.775542 8.886649 6.274990 6.134916 42 H 11.041332 5.193000 2.567206 4.791208 6.211296 43 H 11.280014 4.797391 3.534492 4.765793 7.281231 36 37 38 39 40 36 H 0.000000 37 H 5.557326 0.000000 38 H 6.606750 2.254008 0.000000 39 H 8.319559 4.702055 2.462036 0.000000 40 H 6.538432 6.331925 4.957475 4.298532 0.000000 41 H 4.121431 4.782776 4.293810 4.957479 2.485567 42 H 2.491491 7.489439 8.827982 10.678916 8.915830 43 H 3.221155 6.960328 8.493923 10.540825 9.456355 41 42 43 41 H 0.000000 42 H 6.566122 0.000000 43 H 7.082626 1.781954 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3250171 0.0636394 0.0617022 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.1046752374 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000078 0.001353 -0.000759 Rot= 1.000000 -0.000035 0.000021 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= 36268587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2819. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2642 2483. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1787. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3229 1107. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487344 A.U. after 9 cycles NFock= 9 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 0.000124170 0.000020550 0.000045937 2 9 0.000163264 0.000072953 0.000032624 3 9 0.000211031 -0.000049345 -0.000078362 4 8 -0.000000681 0.000139359 0.000337769 5 1 0.000056892 -0.000111474 -0.000535898 6 7 -0.000138894 -0.000132872 0.000449252 7 7 -0.000121598 0.000018452 -0.000101327 8 7 -0.000019904 0.000143904 0.000362646 9 7 0.000014761 -0.000128366 -0.000091544 10 7 0.000035010 -0.000018701 -0.000122725 11 6 0.000029718 -0.000093425 -0.000211339 12 6 0.000116295 0.000088249 -0.000181952 13 6 0.000007225 -0.000034729 -0.000127693 14 6 -0.000051093 0.000008102 0.000084074 15 6 -0.000083847 0.000147782 -0.000178962 16 6 0.000176902 -0.000089909 0.000025582 17 6 -0.000294624 0.000076156 -0.000037521 18 6 0.000173975 -0.000356487 0.000006067 19 6 0.000032905 0.000302409 -0.000024870 20 6 -0.000234299 -0.000184484 0.000088451 21 6 0.000058384 -0.000047414 0.000052768 22 6 -0.000063626 0.000046369 0.000056854 23 6 -0.000035247 0.000083171 -0.000054743 24 6 0.000004113 0.000006784 0.000058756 25 6 0.000002359 -0.000085205 -0.000006524 26 6 0.000018728 0.000148157 0.000060734 27 6 0.000074614 0.000010875 -0.000180475 28 6 -0.000012546 0.000099686 0.000097969 29 6 -0.000017314 -0.000202492 -0.000112001 30 6 -0.000015572 0.000034334 0.000038641 31 6 -0.000061574 -0.000004289 0.000188529 32 1 -0.000013329 -0.000040220 -0.000062181 33 1 -0.000013321 0.000105003 -0.000006527 34 1 -0.000049927 -0.000032280 0.000030817 35 1 -0.000066894 0.000040277 -0.000011570 36 1 0.000009214 0.000059471 0.000035064 37 1 -0.000046258 -0.000019524 0.000050812 38 1 -0.000001262 -0.000068849 -0.000038597 39 1 -0.000018749 -0.000001391 0.000058304 40 1 -0.000003920 0.000048591 0.000039010 41 1 0.000020032 -0.000005750 -0.000052767 42 1 -0.000012657 0.000065100 0.000000782 43 1 0.000047544 -0.000058525 0.000016135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535898 RMS 0.000123330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547267 RMS 0.000080616 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= -5.29D-06 DEPred=-7.12D-06 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 2.5227D-01 5.0396D-02 Trust test= 7.42D-01 RLast= 1.68D-02 DXMaxT set to 1.50D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00622 0.01018 0.01047 0.01100 0.01182 Eigenvalues --- 0.01437 0.01541 0.01571 0.01575 0.01638 Eigenvalues --- 0.01770 0.01786 0.01813 0.01854 0.01953 Eigenvalues --- 0.02073 0.02091 0.02100 0.02115 0.02147 Eigenvalues --- 0.02152 0.02182 0.02182 0.02206 0.02211 Eigenvalues --- 0.02213 0.02331 0.02365 0.02382 0.02480 Eigenvalues --- 0.02499 0.02552 0.02578 0.02607 0.02699 Eigenvalues --- 0.02967 0.03417 0.04599 0.05217 0.05743 Eigenvalues --- 0.06915 0.09198 0.09302 0.11300 0.12520 Eigenvalues --- 0.13281 0.15686 0.15969 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16013 0.16027 Eigenvalues --- 0.16113 0.17739 0.18157 0.20346 0.20766 Eigenvalues --- 0.22003 0.22591 0.22984 0.23162 0.23335 Eigenvalues --- 0.23686 0.24045 0.24187 0.24487 0.24619 Eigenvalues --- 0.24924 0.24985 0.25000 0.25000 0.25014 Eigenvalues --- 0.29224 0.29802 0.30362 0.30843 0.31564 Eigenvalues --- 0.33229 0.33394 0.34139 0.34321 0.34871 Eigenvalues --- 0.34976 0.35023 0.35182 0.35261 0.35265 Eigenvalues --- 0.35375 0.35436 0.35490 0.35529 0.35642 Eigenvalues --- 0.35911 0.35938 0.36083 0.39687 0.41656 Eigenvalues --- 0.41852 0.42325 0.42509 0.45719 0.45847 Eigenvalues --- 0.46678 0.47677 0.47820 0.48382 0.48645 Eigenvalues --- 0.49640 0.51447 0.51511 0.53003 0.54577 Eigenvalues --- 0.55027 0.56202 0.57559 0.58726 0.61199 Eigenvalues --- 0.62402 0.64829 1.29560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-6.48109409D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16805 0.31572 -0.22028 -0.22700 -0.03649 Iteration 1 RMS(Cart)= 0.00388438 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000665 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29612 -0.00004 -0.00012 -0.00009 -0.00021 3.29591 R2 3.24020 0.00004 -0.00007 0.00017 0.00010 3.24030 R3 2.53291 -0.00018 0.00057 -0.00054 0.00003 2.53293 R4 2.55109 0.00021 -0.00034 0.00047 0.00013 2.55122 R5 1.84670 0.00055 -0.00078 0.00145 0.00067 1.84738 R6 2.60768 -0.00002 -0.00039 0.00011 -0.00028 2.60741 R7 2.55982 -0.00009 0.00009 -0.00028 -0.00019 2.55963 R8 2.49564 -0.00013 0.00029 -0.00039 -0.00010 2.49554 R9 2.55189 0.00023 -0.00061 0.00061 -0.00000 2.55189 R10 2.49664 -0.00001 0.00012 -0.00004 0.00008 2.49672 R11 2.53657 0.00004 -0.00022 0.00023 0.00001 2.53658 R12 2.74839 -0.00026 0.00034 -0.00070 -0.00036 2.74802 R13 2.45681 -0.00012 0.00022 -0.00027 -0.00005 2.45676 R14 2.60301 -0.00002 -0.00017 -0.00009 -0.00026 2.60275 R15 2.18780 -0.00012 0.00005 -0.00012 -0.00007 2.18773 R16 2.04114 0.00008 -0.00012 0.00026 0.00014 2.04128 R17 2.04126 0.00008 -0.00008 0.00024 0.00016 2.04142 R18 2.86554 -0.00015 -0.00009 -0.00022 -0.00032 2.86523 R19 2.05489 0.00005 -0.00005 0.00012 0.00007 2.05496 R20 2.06661 0.00008 -0.00006 0.00029 0.00023 2.06684 R21 2.93529 -0.00016 0.00091 -0.00043 0.00048 2.93577 R22 2.78348 0.00006 -0.00028 0.00018 -0.00011 2.78337 R23 2.80755 -0.00007 -0.00035 0.00005 -0.00031 2.80725 R24 2.78867 -0.00012 -0.00082 0.00038 -0.00043 2.78824 R25 2.97373 0.00011 0.00064 0.00027 0.00092 2.97465 R26 2.54323 0.00006 -0.00003 0.00008 0.00005 2.54328 R27 2.04626 0.00004 -0.00010 0.00017 0.00007 2.04633 R28 2.75381 -0.00010 -0.00045 -0.00010 -0.00055 2.75326 R29 2.53498 0.00005 0.00063 -0.00027 0.00035 2.53533 R30 2.05605 0.00007 -0.00008 0.00022 0.00014 2.05619 R31 2.51040 0.00003 0.00067 -0.00029 0.00038 2.51078 R32 2.79206 0.00003 -0.00006 0.00006 -0.00000 2.79206 R33 2.05119 0.00006 -0.00009 0.00024 0.00015 2.05134 R34 2.58517 -0.00005 0.00007 -0.00010 -0.00003 2.58514 R35 2.04078 0.00006 -0.00010 0.00021 0.00011 2.04089 R36 2.78756 -0.00004 0.00013 -0.00017 -0.00005 2.78751 R37 2.64735 -0.00007 0.00007 -0.00021 -0.00014 2.64720 R38 2.64616 -0.00003 -0.00015 -0.00008 -0.00023 2.64594 R39 2.61865 -0.00004 0.00014 -0.00007 0.00007 2.61872 R40 2.04962 0.00007 -0.00011 0.00026 0.00015 2.04977 R41 2.64517 -0.00001 -0.00007 -0.00003 -0.00010 2.64507 R42 2.04857 0.00005 -0.00009 0.00018 0.00008 2.04866 R43 2.64315 -0.00000 -0.00006 0.00000 -0.00006 2.64309 R44 2.71809 0.00006 0.00006 0.00018 0.00025 2.71834 R45 2.62086 -0.00001 0.00017 -0.00002 0.00016 2.62102 R46 2.04881 0.00005 -0.00012 0.00020 0.00008 2.04889 R47 2.04739 0.00004 -0.00003 0.00016 0.00013 2.04752 A1 1.55242 0.00001 -0.00011 -0.00004 -0.00015 1.55227 A2 1.87213 -0.00003 0.00010 -0.00012 -0.00002 1.87211 A3 1.79333 0.00032 -0.00091 0.00125 0.00034 1.79367 A4 1.79348 0.00007 -0.00046 0.00054 0.00008 1.79356 A5 1.91095 -0.00003 0.00027 -0.00023 0.00004 1.91099 A6 2.09608 -0.00005 0.00060 -0.00048 0.00013 2.09621 A7 2.27612 0.00008 -0.00088 0.00070 -0.00017 2.27595 A8 1.94990 0.00008 -0.00019 0.00027 0.00008 1.94999 A9 2.00100 -0.00020 0.00073 -0.00097 -0.00024 2.00076 A10 2.15794 0.00009 -0.00035 0.00036 0.00001 2.15796 A11 2.12424 0.00011 -0.00039 0.00062 0.00023 2.12447 A12 1.92598 -0.00016 0.00037 -0.00058 -0.00021 1.92577 A13 2.21582 0.00006 -0.00013 0.00005 -0.00008 2.21574 A14 2.14136 0.00010 -0.00023 0.00051 0.00028 2.14164 A15 1.92811 -0.00033 0.00049 -0.00135 -0.00086 1.92725 A16 1.88663 0.00009 -0.00055 0.00057 0.00002 1.88665 A17 1.90235 0.00010 0.00043 -0.00029 0.00014 1.90249 A18 1.95925 0.00007 -0.00052 0.00048 -0.00004 1.95921 A19 1.87450 0.00010 0.00029 0.00018 0.00048 1.87497 A20 1.91249 -0.00003 -0.00012 0.00040 0.00028 1.91277 A21 1.97918 -0.00002 0.00077 -0.00099 -0.00022 1.97896 A22 2.01196 0.00005 0.00031 -0.00057 -0.00027 2.01170 A23 1.99884 0.00010 -0.00033 0.00139 0.00106 1.99990 A24 2.11954 -0.00010 -0.00117 0.00058 -0.00060 2.11894 A25 2.10401 -0.00006 -0.00009 0.00014 0.00005 2.10406 A26 2.03835 0.00003 0.00014 -0.00037 -0.00023 2.03813 A27 2.14638 -0.00013 -0.00025 -0.00001 -0.00027 2.14611 A28 1.94241 0.00009 0.00021 0.00018 0.00039 1.94280 A29 2.07737 0.00000 0.00006 -0.00024 -0.00017 2.07719 A30 2.10517 -0.00006 -0.00006 0.00025 0.00019 2.10536 A31 2.10151 -0.00009 -0.00040 -0.00006 -0.00046 2.10105 A32 2.08377 0.00008 0.00021 0.00022 0.00043 2.08420 A33 2.09783 0.00001 0.00019 -0.00016 0.00003 2.09786 A34 2.11195 0.00004 -0.00050 0.00033 -0.00017 2.11178 A35 2.07477 -0.00001 -0.00012 -0.00001 -0.00013 2.07464 A36 2.07929 -0.00002 0.00059 -0.00033 0.00026 2.07955 A37 2.00271 0.00018 0.00067 0.00047 0.00114 2.00385 A38 2.07063 -0.00009 -0.00013 -0.00025 -0.00038 2.07025 A39 2.18633 -0.00007 -0.00039 -0.00012 -0.00051 2.18582 A40 2.17636 -0.00024 -0.00148 -0.00013 -0.00161 2.17476 A41 2.06499 -0.00017 -0.00037 0.00009 -0.00028 2.06471 A42 2.13851 0.00007 -0.00049 -0.00009 -0.00058 2.13793 A43 2.06792 0.00010 0.00102 -0.00011 0.00092 2.06884 A44 2.18221 0.00011 0.00014 0.00020 0.00034 2.18254 A45 2.03493 -0.00004 -0.00015 0.00036 0.00020 2.03513 A46 2.13659 0.00010 -0.00041 0.00019 -0.00022 2.13637 A47 1.93879 -0.00003 -0.00049 0.00001 -0.00048 1.93831 A48 1.94478 -0.00005 0.00036 -0.00039 -0.00003 1.94475 A49 1.99337 -0.00004 0.00017 -0.00008 0.00009 1.99346 A50 2.19268 0.00008 0.00003 0.00024 0.00027 2.19295 A51 2.09708 -0.00004 -0.00020 -0.00016 -0.00036 2.09672 A52 1.93294 -0.00003 0.00008 0.00003 0.00011 1.93305 A53 2.10147 0.00005 -0.00044 0.00034 -0.00010 2.10138 A54 2.24877 -0.00002 0.00036 -0.00037 -0.00001 2.24875 A55 1.99606 -0.00003 0.00004 -0.00018 -0.00014 1.99592 A56 2.07793 -0.00001 0.00002 -0.00008 -0.00006 2.07786 A57 2.20917 0.00004 -0.00006 0.00026 0.00020 2.20937 A58 2.11746 0.00005 -0.00011 0.00031 0.00020 2.11766 A59 2.08693 -0.00003 0.00003 -0.00014 -0.00010 2.08682 A60 2.07880 -0.00002 0.00008 -0.00017 -0.00010 2.07870 A61 2.10690 0.00002 -0.00005 0.00013 0.00007 2.10698 A62 2.09966 -0.00004 0.00013 -0.00030 -0.00018 2.09948 A63 2.07658 0.00002 -0.00007 0.00018 0.00010 2.07668 A64 2.08786 0.00005 -0.00015 0.00031 0.00016 2.08801 A65 2.10372 0.00001 -0.00006 0.00018 0.00012 2.10384 A66 2.09160 -0.00006 0.00021 -0.00049 -0.00028 2.09132 A67 2.09829 -0.00011 0.00030 -0.00063 -0.00033 2.09796 A68 2.09136 0.00003 -0.00012 0.00024 0.00012 2.09148 A69 2.09353 0.00008 -0.00018 0.00039 0.00021 2.09374 A70 2.08885 0.00007 -0.00024 0.00047 0.00023 2.08908 A71 2.09104 -0.00007 0.00028 -0.00053 -0.00026 2.09078 A72 2.10330 -0.00001 -0.00004 0.00006 0.00003 2.10332 A73 2.10564 -0.00002 0.00007 -0.00010 -0.00003 2.10562 A74 2.07618 -0.00003 0.00015 -0.00032 -0.00017 2.07601 A75 2.10136 0.00005 -0.00022 0.00041 0.00020 2.10155 A76 3.14026 0.00007 0.00080 0.00120 0.00199 3.14225 A77 3.14190 -0.00001 0.00006 -0.00042 -0.00036 3.14153 D1 0.00997 0.00005 0.00049 0.00008 0.00056 0.01053 D2 3.13989 0.00004 0.00003 0.00064 0.00067 3.14056 D3 -0.01135 -0.00005 -0.00047 -0.00012 -0.00059 -0.01193 D4 3.12580 -0.00002 -0.00029 -0.00009 -0.00038 3.12542 D5 -0.87313 0.00002 -0.00123 -0.00006 -0.00129 -0.87443 D6 1.68192 -0.00012 -0.00180 -0.00133 -0.00312 1.67880 D7 2.90155 0.00001 -0.00168 -0.00084 -0.00252 2.89903 D8 -0.00804 0.00003 -0.00012 0.00073 0.00062 -0.00742 D9 3.13399 -0.00000 -0.00025 0.00025 -0.00000 3.13399 D10 0.00702 -0.00000 0.00048 -0.00072 -0.00024 0.00678 D11 -3.12679 0.00003 -0.00061 0.00151 0.00090 -3.12589 D12 -0.00086 0.00004 0.00057 -0.00005 0.00052 -0.00034 D13 3.13321 0.00002 0.00010 -0.00027 -0.00016 3.13305 D14 0.00563 -0.00004 -0.00027 -0.00044 -0.00071 0.00492 D15 -3.13639 -0.00001 -0.00014 0.00003 -0.00011 -3.13650 D16 -0.00413 -0.00002 -0.00069 0.00051 -0.00017 -0.00430 D17 3.13008 -0.00005 0.00034 -0.00161 -0.00127 3.12881 D18 -3.13718 0.00000 -0.00017 0.00077 0.00060 -3.13658 D19 -0.00297 -0.00002 0.00086 -0.00135 -0.00049 -0.00346 D20 -0.85946 0.00000 0.00161 0.00062 0.00223 -0.85724 D21 -3.00942 0.00006 0.00231 0.00051 0.00281 -3.00661 D22 1.19624 -0.00001 0.00252 -0.00013 0.00239 1.19863 D23 2.27282 -0.00003 0.00105 0.00034 0.00139 2.27420 D24 0.12286 0.00003 0.00174 0.00023 0.00197 0.12483 D25 -1.95466 -0.00004 0.00195 -0.00041 0.00154 -1.95312 D26 -0.00561 -0.00004 -0.00036 -0.00002 -0.00037 -0.00598 D27 -3.13623 -0.00003 0.00007 -0.00054 -0.00048 -3.13671 D28 -0.00352 -0.00000 -0.00002 -0.00008 -0.00010 -0.00362 D29 -3.13795 0.00000 0.00033 -0.00019 0.00014 -3.13782 D30 1.18907 -0.00002 0.00202 -0.00153 0.00049 1.18956 D31 -1.32566 0.00007 0.00201 0.00030 0.00231 -1.32335 D32 -2.62769 0.00005 0.00243 -0.00024 0.00219 -2.62550 D33 -2.98695 -0.00009 0.00132 -0.00143 -0.00011 -2.98706 D34 0.78152 0.00000 0.00130 0.00040 0.00171 0.78322 D35 -0.52052 -0.00001 0.00172 -0.00014 0.00159 -0.51893 D36 -0.88367 -0.00002 0.00105 -0.00053 0.00052 -0.88314 D37 2.88480 0.00007 0.00104 0.00130 0.00234 2.88714 D38 1.58276 0.00006 0.00146 0.00076 0.00222 1.58498 D39 -0.04584 0.00012 -0.00036 0.00200 0.00164 -0.04419 D40 -2.56510 0.00012 -0.00061 0.00231 0.00170 -2.56340 D41 2.45802 0.00000 -0.00020 0.00001 -0.00019 2.45783 D42 -0.06124 0.00000 -0.00046 0.00032 -0.00014 -0.06138 D43 0.07366 -0.00000 -0.00095 0.00121 0.00026 0.07392 D44 2.66020 0.00002 -0.00012 0.00144 0.00132 2.66152 D45 -2.38572 -0.00004 -0.00175 0.00076 -0.00099 -2.38671 D46 0.20082 -0.00001 -0.00093 0.00100 0.00007 0.20088 D47 -2.89564 0.00007 0.00054 0.00051 0.00105 -2.89459 D48 0.25964 0.00007 0.00027 0.00121 0.00148 0.26112 D49 -0.30656 -0.00001 0.00060 0.00020 0.00080 -0.30576 D50 2.84872 0.00000 0.00034 0.00089 0.00123 2.84995 D51 2.26403 0.00002 0.00093 0.00061 0.00153 2.26556 D52 -0.86388 0.00003 0.00066 0.00130 0.00196 -0.86191 D53 0.10946 0.00002 -0.00091 -0.00000 -0.00091 0.10855 D54 3.09107 0.00001 0.00018 -0.00075 -0.00057 3.09050 D55 -2.43957 0.00003 -0.00115 0.00046 -0.00068 -2.44025 D56 0.54204 0.00003 -0.00005 -0.00029 -0.00034 0.54170 D57 1.28338 -0.00002 -0.00152 0.00023 -0.00130 1.28209 D58 -2.01819 -0.00002 -0.00043 -0.00053 -0.00095 -2.01915 D59 -0.18954 -0.00002 -0.00043 -0.00036 -0.00079 -0.19034 D60 -2.54795 -0.00001 0.00009 0.00005 0.00014 -2.54781 D61 2.32697 0.00006 0.00002 0.00004 0.00006 2.32703 D62 -0.03144 0.00007 0.00054 0.00046 0.00099 -0.03044 D63 3.13827 0.00001 0.00031 -0.00006 0.00025 3.13851 D64 -0.20363 0.00003 0.00013 -0.00009 0.00004 -0.20359 D65 -0.01712 0.00000 0.00058 -0.00076 -0.00018 -0.01731 D66 2.92416 0.00003 0.00040 -0.00079 -0.00039 2.92377 D67 -2.82099 0.00004 -0.00127 0.00030 -0.00097 -2.82196 D68 0.53961 -0.00001 -0.00191 -0.00017 -0.00208 0.53753 D69 0.51661 0.00001 -0.00105 0.00029 -0.00076 0.51584 D70 -2.40597 -0.00004 -0.00169 -0.00018 -0.00187 -2.40784 D71 -0.28247 -0.00002 0.00160 -0.00044 0.00116 -0.28131 D72 2.62340 0.00003 0.00234 0.00005 0.00239 2.62579 D73 2.71734 -0.00002 0.00020 -0.00034 -0.00013 2.71721 D74 -0.25714 0.00001 -0.00096 0.00043 -0.00053 -0.25767 D75 -0.14944 0.00004 0.00175 0.00038 0.00214 -0.14730 D76 2.97984 0.00003 0.00128 0.00097 0.00226 2.98210 D77 1.16688 0.00001 0.00195 0.00023 0.00218 1.16907 D78 -1.98702 0.00000 0.00148 0.00082 0.00230 -1.98472 D79 -2.76022 0.00001 0.00110 -0.00003 0.00107 -2.75915 D80 0.36906 0.00000 0.00063 0.00056 0.00119 0.37025 D81 0.01097 0.00004 0.00039 0.00013 0.00052 0.01149 D82 -3.13842 0.00003 0.00000 0.00026 0.00026 -3.13815 D83 -3.12570 0.00001 0.00020 0.00010 0.00030 -3.12540 D84 0.00810 -0.00000 -0.00019 0.00023 0.00004 0.00814 D85 -3.01211 -0.00000 0.00030 0.00030 0.00060 -3.01151 D86 0.13006 0.00000 0.00027 0.00038 0.00064 0.13070 D87 0.13760 0.00001 0.00070 0.00017 0.00087 0.13847 D88 -3.00341 0.00001 0.00067 0.00025 0.00091 -3.00250 D89 -3.13371 0.00000 0.00004 -0.00004 0.00000 -3.13371 D90 0.01767 0.00000 0.00008 0.00006 0.00013 0.01781 D91 0.00730 -0.00000 0.00007 -0.00012 -0.00004 0.00726 D92 -3.12449 -0.00000 0.00011 -0.00002 0.00009 -3.12440 D93 3.13520 -0.00000 -0.00003 0.00001 -0.00002 3.13518 D94 -0.00512 -0.00000 0.00000 -0.00003 -0.00003 -0.00515 D95 -0.00583 0.00000 -0.00006 0.00009 0.00003 -0.00580 D96 3.13704 0.00000 -0.00003 0.00004 0.00001 3.13705 D97 -0.00377 0.00000 -0.00005 0.00006 0.00001 -0.00376 D98 -3.14064 0.00000 -0.00003 0.00011 0.00008 -3.14055 D99 3.12816 0.00000 -0.00008 -0.00004 -0.00012 3.12803 D100 -0.00871 0.00000 -0.00006 0.00001 -0.00005 -0.00876 D101 -0.00131 -0.00000 0.00002 0.00002 0.00004 -0.00127 D102 -3.14006 -0.00000 0.00001 -0.00002 -0.00001 -3.14007 D103 3.13559 -0.00000 -0.00001 -0.00002 -0.00003 3.13556 D104 -0.00316 -0.00000 -0.00002 -0.00006 -0.00008 -0.00324 D105 0.00276 -0.00000 -0.00000 -0.00006 -0.00006 0.00270 D106 -3.14006 -0.00000 0.00003 -0.00007 -0.00004 -3.14009 D107 3.14150 -0.00000 0.00001 -0.00001 -0.00001 3.14149 D108 -0.00131 -0.00000 0.00004 -0.00003 0.00001 -0.00130 D109 0.00086 0.00000 0.00003 -0.00000 0.00002 0.00089 D110 3.14116 0.00000 -0.00001 0.00005 0.00004 3.14120 D111 -3.13950 0.00000 -0.00001 0.00001 0.00000 -3.13950 D112 0.00080 0.00000 -0.00004 0.00006 0.00002 0.00081 Item Value Threshold Converged? Maximum Force 0.000547 0.000002 NO RMS Force 0.000081 0.000001 NO Maximum Displacement 0.020016 0.000006 NO RMS Displacement 0.003885 0.000004 NO Predicted change in Energy=-3.106760D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.576850 5.333981 7.261175 2 9 0 -1.130831 7.962893 3.822194 3 9 0 3.868940 9.620984 3.820890 4 8 0 3.100328 5.640578 4.898959 5 1 0 3.278655 5.387484 3.971693 6 7 0 5.304853 7.397694 0.963469 7 7 0 4.423080 5.997673 2.491411 8 7 0 4.971040 7.072001 3.098983 9 7 0 2.035213 7.550376 8.473522 10 7 0 -0.326058 9.375796 15.481626 11 6 0 4.645383 6.240967 1.211966 12 6 0 5.487773 7.895061 2.173060 13 6 0 4.924939 7.193208 4.547381 14 6 0 3.517465 6.946572 5.054422 15 6 0 2.404211 8.020111 4.907211 16 6 0 1.044549 7.531281 4.561999 17 6 0 0.098864 8.391000 4.140266 18 6 0 0.333963 9.823190 4.267957 19 6 0 1.622817 10.190146 4.203187 20 6 0 2.651407 9.360831 4.342959 21 6 0 3.039594 7.600177 6.284813 22 6 0 2.256965 6.937652 7.348554 23 6 0 0.952660 5.547011 8.843949 24 6 0 1.296554 6.774845 9.339507 25 6 0 0.947079 7.316895 10.666130 26 6 0 0.333702 6.518991 11.640537 27 6 0 0.002423 7.043861 12.879536 28 6 0 0.287921 8.384729 13.161939 29 6 0 0.905531 9.190392 12.199791 30 6 0 1.231358 8.655540 10.962257 31 6 0 -0.052400 8.933474 14.447353 32 1 0 4.319566 5.559995 0.439340 33 1 0 5.969709 8.828353 2.425424 34 1 0 0.816033 6.477827 4.665107 35 1 0 -0.483128 10.457345 4.605805 36 1 0 3.660996 8.394672 6.686051 37 1 0 0.371484 4.766221 9.311903 38 1 0 0.119245 5.475285 11.437446 39 1 0 -0.471330 6.423466 13.631830 40 1 0 1.124888 10.227791 12.426144 41 1 0 1.709685 9.269269 10.208256 42 1 0 5.292089 8.181038 4.815540 43 1 0 5.570937 6.429342 4.989454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.105811 0.000000 3 F 5.955471 5.267540 0.000000 4 O 2.827552 4.945227 4.194834 0.000000 5 H 3.704011 5.108683 4.277114 0.977589 0.000000 6 N 7.603816 7.064685 3.894832 4.841020 4.146786 7 N 5.593940 6.039784 3.899098 2.770104 1.968063 8 N 5.644916 6.208828 2.869336 2.964532 2.542319 9 N 2.567545 5.641707 5.412667 4.190381 5.146914 10 N 9.355915 11.772269 12.394793 11.733917 12.703510 11 C 6.843351 6.568331 4.339800 4.042473 3.195696 12 C 6.909658 6.821302 2.883535 4.267683 3.795159 13 C 4.693730 6.147411 2.745363 2.421461 2.510440 14 C 3.352043 4.915073 2.966077 1.379780 1.913136 15 C 3.666193 3.698250 2.426585 2.479279 2.927554 16 C 3.520940 2.337922 3.590722 2.813276 3.152071 17 C 4.611928 1.340371 3.978484 4.141162 4.377282 18 C 5.536887 2.409363 3.568868 5.054224 5.332398 19 C 5.738967 3.562076 2.348439 4.833809 5.085367 20 C 5.087846 4.065803 1.350045 3.788265 4.039649 21 C 2.868544 4.856799 3.292779 2.400897 3.209936 22 C 1.744119 4.996349 4.716264 2.897270 3.853578 23 C 1.714691 5.949407 7.094579 4.492679 5.401350 24 C 2.544428 6.143647 6.721072 4.925304 5.887863 25 C 3.990273 7.181537 7.791239 6.380186 7.346725 26 C 4.704092 8.084318 9.125084 7.339939 8.292421 27 C 6.080171 9.174112 10.180893 8.675011 9.634674 28 C 6.766640 9.456302 10.080040 9.149690 10.118725 29 C 6.301786 8.708482 8.897932 8.409546 9.369922 30 C 4.984989 7.552496 7.673854 7.024715 7.983708 31 C 8.200729 10.723761 11.347744 10.580863 11.550300 32 H 7.356019 6.850142 5.303732 4.623985 3.686566 33 H 7.408936 7.288186 2.643637 4.951125 4.633821 34 H 2.937141 2.589633 4.462329 2.444110 2.781039 35 H 6.127263 2.693669 4.500677 6.010686 6.344809 36 H 3.747300 5.599082 3.123497 3.330627 4.069042 37 H 2.445556 6.527830 8.121093 5.261669 6.111911 38 H 4.425587 8.108203 9.447696 7.187906 8.107223 39 H 6.779916 9.951570 11.194490 9.467454 10.414120 40 H 7.129554 9.178561 9.052537 9.033459 9.977226 41 H 4.918274 7.110340 6.751632 6.579508 7.511635 42 H 5.281086 6.502940 2.255688 3.356295 3.545412 43 H 4.723691 6.973375 3.801173 2.595043 2.715854 6 7 8 9 10 6 N 0.000000 7 N 2.252152 0.000000 8 N 2.185847 1.350401 0.000000 9 N 8.192359 6.625590 6.142768 0.000000 10 N 15.697036 14.237687 13.663696 7.617171 0.000000 11 C 1.354499 1.321208 2.087463 7.826733 15.432615 12 C 1.320584 2.198864 1.342302 7.192691 14.598327 13 C 3.609788 2.430674 1.454192 4.888013 12.324544 14 C 4.487111 2.879162 2.439745 3.775168 11.375429 15 C 4.935000 3.741948 3.279819 3.615991 11.005022 16 C 5.578302 4.248971 4.215292 4.035070 11.158811 17 C 6.179079 5.210142 5.153846 4.820083 11.391964 18 C 6.443013 5.874655 5.517067 5.074122 11.241982 19 C 5.643665 5.324329 4.706665 5.037283 11.474514 20 C 4.723942 4.228225 3.488110 4.551812 11.529763 21 C 5.786977 4.344186 3.762841 2.408673 9.952980 22 C 7.090174 5.400689 5.044116 1.300061 8.874876 23 C 9.190678 7.252699 7.174789 2.307077 7.768750 24 C 9.306579 7.568063 7.248054 1.377314 6.864652 25 C 10.636651 8.980476 8.574027 2.458877 5.389709 26 C 11.810345 10.035003 9.734931 3.740171 4.832244 27 C 13.047360 11.337982 10.970285 4.878703 3.509516 28 C 13.226734 11.690070 11.176669 5.072517 2.596177 29 C 12.199292 10.808295 10.190224 4.225035 3.510218 30 C 10.869742 9.434329 8.850078 2.839255 4.834151 31 C 14.590198 13.099366 12.549324 6.477479 1.157696 32 H 2.150033 2.100779 3.127984 8.586499 16.199153 33 H 2.150844 3.226324 2.129741 7.327549 14.505199 34 H 5.890482 4.238666 4.479941 4.140143 11.256096 35 H 7.491916 6.959182 6.593862 5.454516 10.930595 36 H 6.036901 4.890948 4.041377 2.559504 9.706768 37 H 10.047842 8.028138 8.066778 3.349984 7.733062 38 H 11.844424 9.941198 9.778517 4.094115 5.636282 39 H 13.957105 12.175610 11.873536 5.844726 3.486991 40 H 12.524954 11.290300 10.571084 4.860089 3.488139 41 H 10.094261 8.809969 8.124419 2.463710 5.653674 42 H 3.930934 3.305122 2.068720 4.938200 12.114307 43 H 4.149345 2.782828 2.084890 5.088889 12.391199 11 12 13 14 15 11 C 0.000000 12 C 2.090299 0.000000 13 C 3.479929 2.539051 0.000000 14 C 4.066270 3.617181 1.516214 0.000000 15 C 4.673654 4.123054 2.677185 1.553542 0.000000 16 C 5.084648 5.057827 3.895116 2.588373 1.485532 17 C 5.819659 5.758142 4.989133 3.822157 2.457720 18 C 6.384336 5.887957 5.298296 4.362126 2.818805 19 C 5.803390 4.932213 4.472596 3.851631 2.411488 20 C 4.848980 3.860300 3.147908 2.661744 1.475471 21 C 5.491793 4.794482 2.595924 1.472896 1.574117 22 C 6.621754 6.175799 3.876850 2.617629 2.674613 23 C 8.506758 8.401271 6.078606 4.785134 4.870434 24 C 8.806623 8.377301 6.025336 4.829481 4.735276 25 C 10.208638 9.648027 7.299162 6.183469 5.981881 26 C 11.288180 10.866975 8.476255 7.327761 7.202642 27 C 12.583080 12.059943 9.678754 8.578892 8.383294 28 C 12.899033 12.166910 9.855570 8.844777 8.529488 29 C 11.975722 11.100008 8.871515 7.931786 7.536400 30 C 10.609142 9.795171 7.545302 6.561201 6.200236 31 C 14.300148 13.506668 11.216589 10.242991 9.893608 32 H 1.080200 3.134171 4.462047 4.885176 5.448177 33 H 3.149744 1.080270 2.875403 4.057860 4.418744 34 H 5.161803 5.481242 4.172378 2.769300 2.227008 35 H 7.456381 6.937955 6.317056 5.341491 3.790472 36 H 5.964316 4.894264 2.759525 2.186277 2.209995 37 H 9.276318 9.323580 7.023168 5.725144 5.841326 38 H 11.208597 10.977489 8.574320 7.379402 7.371647 39 H 13.433804 12.999228 10.594312 9.473967 9.324001 40 H 12.411545 11.384293 9.258725 8.416241 7.940080 41 H 9.935904 8.984809 6.833257 5.935065 5.490341 42 H 4.143411 2.665104 1.087436 2.174917 2.893811 43 H 3.893784 3.176055 1.093724 2.118607 3.544780 16 17 18 19 20 16 C 0.000000 17 C 1.345845 0.000000 18 C 2.417487 1.456964 0.000000 19 C 2.744577 2.358669 1.341640 0.000000 20 C 2.444837 2.738090 2.364308 1.328645 0.000000 21 C 2.636861 3.724564 4.041031 3.612252 2.649791 22 C 3.096326 4.130706 4.638356 4.568829 3.880848 23 C 4.720261 5.562542 6.293504 6.598824 6.139208 24 C 4.843581 5.574812 5.994965 6.176772 5.786920 25 C 6.108672 6.667838 6.898843 7.105056 6.860386 26 C 7.185801 7.733928 8.079150 8.393651 8.167158 27 C 8.396727 8.843015 9.055047 9.370369 9.233559 28 C 8.675242 9.023656 9.009673 9.235838 9.182224 29 C 7.817151 8.139145 7.977538 8.090716 8.050276 30 C 6.500935 6.920410 6.854369 6.942138 6.806547 31 C 10.044384 10.322461 10.225506 10.456027 10.468619 32 H 5.622101 6.286953 6.979841 6.548076 5.698013 33 H 5.523092 6.131784 6.012176 4.889825 3.869315 34 H 1.082873 2.109507 3.403170 3.826954 3.432796 35 H 3.301147 2.196639 1.088086 2.160672 3.331178 36 H 3.478913 4.378335 4.353963 3.680016 2.728152 37 H 5.537161 6.321327 7.142530 7.555380 7.141351 38 H 7.235681 7.858158 8.387607 8.764995 8.475911 39 H 9.262126 9.710103 9.994435 10.366901 10.230480 40 H 8.313988 8.548819 8.206417 8.238105 8.271624 41 H 5.945017 6.339291 6.122630 6.075888 5.941122 42 H 4.304424 5.241152 5.251622 4.227890 2.930605 43 H 4.678159 5.874760 6.282090 5.509039 4.187509 21 22 23 24 25 21 C 0.000000 22 C 1.477495 0.000000 23 C 3.888438 2.423076 0.000000 24 C 3.612549 2.216481 1.367997 0.000000 25 C 4.863620 3.586912 2.540249 1.475086 0.000000 26 C 6.097097 4.721794 3.024692 2.507446 1.400840 27 C 7.281775 5.973776 4.407887 3.778750 2.422001 28 C 7.448629 6.306077 5.209564 4.268496 2.793532 29 C 6.486137 5.516858 4.953597 3.764173 2.421535 30 C 5.124645 4.130600 3.771982 2.484870 1.400169 31 C 8.829788 7.727187 6.623927 5.706965 4.232013 32 H 6.322202 7.340947 9.053931 9.477734 10.910894 33 H 4.998887 6.449529 8.782678 8.594173 9.768344 34 H 2.971084 3.080359 4.283434 4.708411 6.060816 35 H 4.836533 5.236318 6.643397 6.255878 6.973912 36 H 1.085520 2.129112 4.483388 3.905797 4.936393 37 H 4.930861 3.482082 1.079991 2.211580 2.944687 38 H 6.292315 4.840186 2.725061 2.734275 2.161427 39 H 8.227387 6.869319 5.071462 4.655418 3.406681 40 H 6.948841 6.155366 5.896735 4.634613 3.406256 41 H 4.466311 3.730128 4.036041 2.673491 2.145456 42 H 2.751345 4.144170 6.480495 6.197416 7.338614 43 H 3.075143 4.099529 6.079812 6.108410 7.375124 26 27 28 29 30 26 C 0.000000 27 C 1.385767 0.000000 28 C 2.407849 1.399710 0.000000 29 C 2.788573 2.425954 1.398664 0.000000 30 C 2.414682 2.789937 2.408737 1.386983 0.000000 31 C 3.722501 2.455951 1.438481 2.456658 3.724403 32 H 11.927850 13.251341 13.641767 12.772769 11.395227 33 H 11.046087 12.168868 12.155339 11.014319 9.765211 34 H 6.992208 8.274007 8.724181 8.008588 6.676003 35 H 8.103413 8.963384 8.837289 7.823182 6.825719 36 H 6.255877 7.319091 7.301702 6.215070 4.925153 37 H 2.914819 4.248748 5.284256 5.310217 4.311595 38 H 1.084693 2.133940 3.386324 3.873168 3.402443 39 H 2.149988 1.084103 2.154951 3.406224 3.874006 40 H 3.872770 3.406303 2.153784 1.084228 2.150878 41 H 3.392461 3.873360 3.395300 2.149209 1.083502 42 H 8.598174 9.710910 9.733733 8.647998 7.382196 43 H 8.466025 9.676743 9.925890 9.020996 7.711178 31 32 33 34 35 31 C 0.000000 32 H 15.057187 0.000000 33 H 13.446323 4.165294 0.000000 34 H 10.123078 5.565453 6.091102 0.000000 35 H 9.968138 8.025543 7.003341 4.186633 0.000000 36 H 8.620755 6.891336 4.865303 3.981497 5.075018 37 H 6.627105 9.743706 9.760360 4.971914 7.434152 38 H 4.587817 11.773199 11.255556 6.881510 8.476738 39 H 2.672212 14.062008 13.147395 9.058829 9.886427 40 H 2.673303 13.254349 11.200228 8.625040 7.987247 41 H 4.603003 10.770419 8.883394 6.270348 6.132488 42 H 11.040903 5.192957 2.567263 4.791518 6.211176 43 H 11.284699 4.798462 3.533911 4.766200 7.281737 36 37 38 39 40 36 H 0.000000 37 H 5.557125 0.000000 38 H 6.606253 2.254847 0.000000 39 H 8.318991 4.703038 2.462345 0.000000 40 H 6.537648 6.332051 4.957333 4.298195 0.000000 41 H 4.120493 4.782434 4.293567 4.957447 2.485916 42 H 2.490967 7.489367 8.827744 10.678625 8.914934 43 H 3.223171 6.963034 8.497515 10.545126 9.460439 41 42 43 41 H 0.000000 42 H 6.565003 0.000000 43 H 7.085926 1.782257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252648 0.0636572 0.0617244 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.4498057659 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.003885 -0.002500 0.001837 Rot= 1.000000 0.000053 0.000018 -0.000102 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= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2481 1674. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3119 1081. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487650 A.U. after 9 cycles NFock= 9 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 0.000074499 0.000056915 0.000007898 2 9 0.000154111 0.000080432 0.000019744 3 9 0.000164156 0.000019577 -0.000018034 4 8 -0.000046584 -0.000033421 0.000322579 5 1 0.000035323 0.000000750 -0.000274304 6 7 -0.000027339 -0.000091786 0.000291370 7 7 -0.000005010 -0.000042247 -0.000149952 8 7 0.000035712 0.000181003 0.000207872 9 7 0.000044586 -0.000049602 -0.000114358 10 7 -0.000001549 -0.000061507 -0.000021770 11 6 -0.000060163 -0.000066095 -0.000159850 12 6 0.000060669 0.000067186 -0.000180810 13 6 0.000075493 -0.000033444 -0.000077046 14 6 -0.000111644 0.000073693 0.000065231 15 6 0.000007439 0.000038516 -0.000068448 16 6 0.000171137 -0.000028007 0.000035621 17 6 -0.000300022 -0.000020072 -0.000049705 18 6 0.000101843 -0.000136467 0.000037842 19 6 0.000032207 0.000096084 -0.000044882 20 6 -0.000234475 -0.000061919 0.000068031 21 6 0.000014206 -0.000075755 -0.000050382 22 6 -0.000015691 0.000120164 0.000014118 23 6 -0.000042312 -0.000042080 0.000000575 24 6 -0.000043190 -0.000041220 0.000052333 25 6 -0.000015965 -0.000108826 -0.000014380 26 6 -0.000019786 0.000038020 0.000094457 27 6 0.000040786 -0.000067131 -0.000140275 28 6 -0.000038231 0.000024601 0.000121203 29 6 0.000027997 -0.000086981 -0.000125949 30 6 0.000001386 0.000153974 0.000088607 31 6 0.000025368 0.000086196 -0.000037418 32 1 -0.000002508 -0.000012222 -0.000007502 33 1 -0.000012105 0.000021927 -0.000002295 34 1 -0.000020195 -0.000003812 0.000036074 35 1 -0.000048569 0.000007420 -0.000008875 36 1 0.000011574 -0.000006993 0.000005056 37 1 -0.000017589 0.000005516 0.000041266 38 1 -0.000000597 -0.000022060 -0.000013015 39 1 -0.000007514 -0.000010615 0.000017509 40 1 0.000000236 0.000026362 0.000013077 41 1 -0.000003071 -0.000007916 0.000003124 42 1 0.000016340 0.000012023 0.000000053 43 1 -0.000020956 -0.000000179 0.000015612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322579 RMS 0.000087556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266300 RMS 0.000045510 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= -3.06D-06 DEPred=-3.11D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 2.5227D-01 3.8342D-02 Trust test= 9.85D-01 RLast= 1.28D-02 DXMaxT set to 1.50D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00466 0.01025 0.01057 0.01099 0.01165 Eigenvalues --- 0.01441 0.01524 0.01575 0.01637 0.01665 Eigenvalues --- 0.01775 0.01786 0.01817 0.01900 0.01952 Eigenvalues --- 0.02071 0.02091 0.02100 0.02146 0.02147 Eigenvalues --- 0.02154 0.02182 0.02183 0.02206 0.02211 Eigenvalues --- 0.02213 0.02357 0.02373 0.02390 0.02469 Eigenvalues --- 0.02511 0.02556 0.02602 0.02629 0.02775 Eigenvalues --- 0.02952 0.03523 0.04658 0.05494 0.05783 Eigenvalues --- 0.07040 0.09195 0.09266 0.11287 0.12700 Eigenvalues --- 0.13237 0.15683 0.15808 0.15982 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16036 Eigenvalues --- 0.16415 0.17859 0.18039 0.20359 0.21104 Eigenvalues --- 0.21986 0.22663 0.22939 0.23217 0.23264 Eigenvalues --- 0.23790 0.23892 0.24277 0.24491 0.24659 Eigenvalues --- 0.24896 0.24972 0.24998 0.25000 0.26609 Eigenvalues --- 0.29305 0.29635 0.30353 0.31454 0.32318 Eigenvalues --- 0.33206 0.33408 0.33937 0.34474 0.34801 Eigenvalues --- 0.34999 0.35021 0.35179 0.35216 0.35303 Eigenvalues --- 0.35345 0.35411 0.35440 0.35617 0.35622 Eigenvalues --- 0.35914 0.35938 0.36014 0.40040 0.41706 Eigenvalues --- 0.41953 0.42473 0.42480 0.45678 0.46070 Eigenvalues --- 0.46720 0.47096 0.47893 0.48618 0.48932 Eigenvalues --- 0.49353 0.50574 0.51696 0.52822 0.54538 Eigenvalues --- 0.54873 0.56336 0.57538 0.58637 0.61400 Eigenvalues --- 0.63116 0.64805 1.29468 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.28802529D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30002 0.04628 -0.02651 -0.18164 -0.18457 RFO-DIIS coefs: 0.04641 Iteration 1 RMS(Cart)= 0.00277992 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29591 -0.00002 -0.00019 -0.00002 -0.00020 3.29570 R2 3.24030 0.00002 0.00006 0.00004 0.00009 3.24039 R3 2.53293 -0.00017 0.00022 -0.00031 -0.00010 2.53284 R4 2.55122 0.00016 -0.00006 0.00028 0.00021 2.55143 R5 1.84738 0.00027 0.00036 0.00030 0.00066 1.84804 R6 2.60741 0.00003 -0.00038 0.00019 -0.00019 2.60722 R7 2.55963 -0.00005 -0.00024 0.00003 -0.00021 2.55943 R8 2.49554 -0.00008 -0.00016 0.00003 -0.00013 2.49541 R9 2.55189 0.00021 -0.00049 0.00063 0.00014 2.55203 R10 2.49672 -0.00003 0.00018 -0.00013 0.00005 2.49677 R11 2.53658 0.00006 0.00007 0.00001 0.00007 2.53666 R12 2.74802 -0.00000 0.00002 -0.00012 -0.00010 2.74793 R13 2.45676 -0.00009 0.00004 -0.00013 -0.00008 2.45668 R14 2.60275 0.00010 -0.00045 0.00037 -0.00008 2.60267 R15 2.18773 -0.00004 -0.00004 -0.00001 -0.00006 2.18767 R16 2.04128 0.00001 0.00003 0.00005 0.00009 2.04137 R17 2.04142 0.00001 0.00008 0.00002 0.00010 2.04151 R18 2.86523 0.00008 -0.00012 0.00017 0.00005 2.86528 R19 2.05496 0.00001 0.00007 -0.00002 0.00005 2.05500 R20 2.06684 -0.00000 0.00021 -0.00009 0.00013 2.06697 R21 2.93577 -0.00004 0.00094 -0.00051 0.00044 2.93621 R22 2.78337 -0.00005 -0.00015 -0.00012 -0.00027 2.78310 R23 2.80725 -0.00006 -0.00024 -0.00009 -0.00033 2.80692 R24 2.78824 -0.00004 -0.00054 0.00015 -0.00039 2.78785 R25 2.97465 -0.00003 0.00082 -0.00015 0.00066 2.97531 R26 2.54328 0.00008 -0.00001 0.00012 0.00011 2.54339 R27 2.04633 0.00001 0.00000 0.00004 0.00004 2.04638 R28 2.75326 -0.00004 -0.00051 0.00003 -0.00048 2.75278 R29 2.53533 0.00002 0.00042 -0.00011 0.00031 2.53565 R30 2.05619 0.00004 0.00006 0.00007 0.00014 2.05632 R31 2.51078 -0.00001 0.00047 -0.00016 0.00031 2.51108 R32 2.79206 -0.00003 -0.00006 -0.00002 -0.00008 2.79198 R33 2.05134 0.00000 0.00011 -0.00003 0.00008 2.05142 R34 2.58514 -0.00002 0.00003 -0.00005 -0.00001 2.58513 R35 2.04089 0.00002 0.00004 0.00005 0.00009 2.04098 R36 2.78751 -0.00002 0.00001 -0.00006 -0.00005 2.78745 R37 2.64720 -0.00000 -0.00012 0.00004 -0.00009 2.64712 R38 2.64594 0.00009 -0.00034 0.00030 -0.00004 2.64590 R39 2.61872 -0.00009 0.00021 -0.00026 -0.00005 2.61867 R40 2.04977 0.00002 0.00009 0.00003 0.00012 2.04989 R41 2.64507 0.00006 -0.00017 0.00017 0.00000 2.64507 R42 2.04866 0.00002 0.00004 0.00004 0.00008 2.04873 R43 2.64309 0.00002 -0.00010 0.00008 -0.00002 2.64307 R44 2.71834 -0.00005 0.00031 -0.00022 0.00009 2.71842 R45 2.62102 -0.00011 0.00030 -0.00030 -0.00001 2.62101 R46 2.04889 0.00003 0.00002 0.00006 0.00009 2.04898 R47 2.04752 -0.00001 0.00013 -0.00007 0.00007 2.04759 A1 1.55227 0.00006 -0.00045 0.00045 -0.00000 1.55227 A2 1.87211 -0.00011 -0.00013 -0.00034 -0.00047 1.87164 A3 1.79367 0.00020 -0.00089 0.00129 0.00041 1.79408 A4 1.79356 0.00008 -0.00054 0.00079 0.00024 1.79380 A5 1.91099 -0.00008 0.00002 -0.00018 -0.00016 1.91083 A6 2.09621 -0.00002 0.00046 -0.00026 0.00020 2.09641 A7 2.27595 0.00010 -0.00048 0.00044 -0.00004 2.27591 A8 1.94999 0.00003 -0.00012 0.00017 0.00005 1.95004 A9 2.00076 -0.00014 0.00088 -0.00123 -0.00035 2.00041 A10 2.15796 0.00007 -0.00058 0.00070 0.00012 2.15808 A11 2.12447 0.00006 -0.00030 0.00053 0.00023 2.12470 A12 1.92577 -0.00007 0.00054 -0.00067 -0.00014 1.92564 A13 2.21574 0.00003 -0.00050 0.00044 -0.00006 2.21568 A14 2.14164 0.00004 -0.00003 0.00023 0.00020 2.14183 A15 1.92725 -0.00001 0.00035 -0.00053 -0.00018 1.92707 A16 1.88665 -0.00000 -0.00042 0.00031 -0.00011 1.88654 A17 1.90249 0.00002 0.00005 0.00009 0.00014 1.90262 A18 1.95921 0.00002 -0.00049 0.00046 -0.00002 1.95918 A19 1.87497 -0.00003 0.00043 -0.00034 0.00009 1.87506 A20 1.91277 -0.00000 0.00010 -0.00001 0.00009 1.91286 A21 1.97896 -0.00001 0.00010 -0.00021 -0.00010 1.97886 A22 2.01170 -0.00000 0.00064 -0.00059 0.00004 2.01174 A23 1.99990 -0.00003 -0.00006 0.00023 0.00016 2.00007 A24 2.11894 0.00000 -0.00084 0.00044 -0.00040 2.11854 A25 2.10406 0.00004 0.00003 0.00021 0.00024 2.10430 A26 2.03813 -0.00004 -0.00010 -0.00025 -0.00034 2.03778 A27 2.14611 0.00002 -0.00003 0.00009 0.00006 2.14617 A28 1.94280 0.00003 0.00032 0.00007 0.00039 1.94319 A29 2.07719 -0.00005 0.00008 -0.00026 -0.00018 2.07701 A30 2.10536 0.00002 -0.00026 0.00025 -0.00001 2.10535 A31 2.10105 -0.00000 -0.00046 0.00019 -0.00027 2.10078 A32 2.08420 0.00001 0.00041 -0.00013 0.00028 2.08448 A33 2.09786 -0.00001 0.00005 -0.00007 -0.00002 2.09784 A34 2.11178 0.00007 -0.00043 0.00042 -0.00001 2.11177 A35 2.07464 -0.00001 -0.00017 0.00003 -0.00014 2.07451 A36 2.07955 -0.00005 0.00050 -0.00035 0.00014 2.07969 A37 2.00385 0.00008 0.00102 0.00002 0.00105 2.00490 A38 2.07025 -0.00006 -0.00036 -0.00008 -0.00043 2.06982 A39 2.18582 -0.00002 -0.00064 0.00026 -0.00038 2.18545 A40 2.17476 -0.00008 -0.00156 0.00021 -0.00135 2.17341 A41 2.06471 -0.00006 -0.00028 0.00000 -0.00028 2.06443 A42 2.13793 0.00002 -0.00061 0.00016 -0.00045 2.13748 A43 2.06884 0.00004 0.00105 -0.00017 0.00088 2.06971 A44 2.18254 -0.00004 0.00027 -0.00034 -0.00007 2.18247 A45 2.03513 0.00002 0.00013 0.00006 0.00019 2.03532 A46 2.13637 -0.00001 -0.00015 -0.00014 -0.00029 2.13607 A47 1.93831 0.00000 -0.00065 0.00037 -0.00027 1.93803 A48 1.94475 0.00002 0.00004 0.00015 0.00018 1.94493 A49 1.99346 -0.00003 0.00040 -0.00037 0.00002 1.99348 A50 2.19295 -0.00007 0.00012 -0.00019 -0.00007 2.19288 A51 2.09672 0.00011 -0.00052 0.00056 0.00004 2.09676 A52 1.93305 -0.00006 0.00036 -0.00040 -0.00004 1.93300 A53 2.10138 0.00007 -0.00041 0.00050 0.00010 2.10147 A54 2.24875 -0.00001 0.00005 -0.00010 -0.00005 2.24870 A55 1.99592 0.00001 -0.00019 0.00015 -0.00004 1.99588 A56 2.07786 0.00001 -0.00011 0.00007 -0.00004 2.07783 A57 2.20937 -0.00002 0.00030 -0.00023 0.00007 2.20945 A58 2.11766 -0.00000 0.00023 -0.00012 0.00011 2.11777 A59 2.08682 -0.00001 -0.00010 0.00002 -0.00008 2.08674 A60 2.07870 0.00001 -0.00013 0.00010 -0.00003 2.07867 A61 2.10698 -0.00001 0.00008 -0.00007 0.00002 2.10699 A62 2.09948 -0.00001 -0.00015 0.00003 -0.00012 2.09936 A63 2.07668 0.00001 0.00006 0.00004 0.00010 2.07679 A64 2.08801 0.00002 0.00012 0.00001 0.00012 2.08814 A65 2.10384 -0.00000 0.00012 -0.00005 0.00006 2.10390 A66 2.09132 -0.00001 -0.00023 0.00005 -0.00019 2.09114 A67 2.09796 -0.00002 -0.00027 0.00004 -0.00022 2.09774 A68 2.09148 0.00003 0.00012 0.00002 0.00014 2.09162 A69 2.09374 -0.00001 0.00015 -0.00007 0.00008 2.09382 A70 2.08908 0.00002 0.00016 0.00001 0.00016 2.08924 A71 2.09078 -0.00002 -0.00019 0.00000 -0.00018 2.09060 A72 2.10332 -0.00000 0.00003 -0.00001 0.00002 2.10335 A73 2.10562 -0.00002 0.00004 -0.00009 -0.00005 2.10557 A74 2.07601 0.00000 -0.00018 0.00009 -0.00009 2.07593 A75 2.10155 0.00001 0.00014 -0.00001 0.00013 2.10169 A76 3.14225 -0.00010 0.00065 -0.00432 -0.00367 3.13859 A77 3.14153 0.00001 -0.00002 0.00049 0.00047 3.14200 D1 0.01053 0.00002 -0.00008 0.00051 0.00044 0.01097 D2 3.14056 0.00001 -0.00001 0.00014 0.00014 3.14070 D3 -0.01193 -0.00001 0.00004 -0.00043 -0.00039 -0.01232 D4 3.12542 -0.00001 -0.00024 -0.00005 -0.00029 3.12512 D5 -0.87443 -0.00001 -0.00175 -0.00011 -0.00186 -0.87629 D6 1.67880 -0.00003 -0.00221 -0.00048 -0.00269 1.67611 D7 2.89903 -0.00003 -0.00186 -0.00051 -0.00236 2.89667 D8 -0.00742 -0.00002 -0.00001 -0.00027 -0.00028 -0.00771 D9 3.13399 -0.00000 -0.00011 0.00014 0.00003 3.13402 D10 0.00678 0.00002 0.00023 0.00006 0.00029 0.00707 D11 -3.12589 0.00001 0.00060 0.00013 0.00074 -3.12515 D12 -0.00034 0.00000 0.00033 -0.00029 0.00004 -0.00030 D13 3.13305 0.00001 -0.00010 0.00020 0.00010 3.13314 D14 0.00492 0.00001 -0.00020 0.00035 0.00015 0.00507 D15 -3.13650 -0.00001 -0.00011 -0.00005 -0.00015 -3.13665 D16 -0.00430 -0.00001 -0.00037 0.00015 -0.00022 -0.00452 D17 3.12881 -0.00001 -0.00073 0.00009 -0.00064 3.12817 D18 -3.13658 -0.00002 0.00012 -0.00040 -0.00029 -3.13686 D19 -0.00346 -0.00001 -0.00024 -0.00047 -0.00071 -0.00417 D20 -0.85724 0.00001 0.00185 -0.00029 0.00155 -0.85568 D21 -3.00661 -0.00001 0.00250 -0.00074 0.00176 -3.00485 D22 1.19863 -0.00001 0.00260 -0.00097 0.00164 1.20026 D23 2.27420 0.00002 0.00131 0.00031 0.00162 2.27583 D24 0.12483 0.00000 0.00197 -0.00014 0.00183 0.12666 D25 -1.95312 -0.00001 0.00207 -0.00036 0.00170 -1.95141 D26 -0.00598 -0.00001 0.00009 -0.00045 -0.00036 -0.00634 D27 -3.13671 -0.00000 0.00002 -0.00009 -0.00007 -3.13678 D28 -0.00362 0.00000 -0.00006 0.00010 0.00005 -0.00357 D29 -3.13782 0.00000 0.00020 -0.00007 0.00014 -3.13768 D30 1.18956 -0.00001 0.00157 -0.00054 0.00103 1.19058 D31 -1.32335 0.00001 0.00148 0.00027 0.00175 -1.32160 D32 -2.62550 -0.00002 0.00165 -0.00012 0.00153 -2.62398 D33 -2.98706 0.00000 0.00095 -0.00020 0.00075 -2.98631 D34 0.78322 0.00002 0.00086 0.00061 0.00147 0.78469 D35 -0.51893 -0.00001 0.00103 0.00022 0.00125 -0.51768 D36 -0.88314 -0.00000 0.00106 -0.00015 0.00091 -0.88223 D37 2.88714 0.00001 0.00097 0.00066 0.00163 2.88877 D38 1.58498 -0.00002 0.00114 0.00027 0.00141 1.58640 D39 -0.04419 0.00000 -0.00032 0.00070 0.00039 -0.04381 D40 -2.56340 -0.00002 -0.00078 0.00085 0.00007 -2.56333 D41 2.45783 -0.00002 -0.00041 0.00002 -0.00040 2.45743 D42 -0.06138 -0.00004 -0.00088 0.00016 -0.00071 -0.06209 D43 0.07392 -0.00001 -0.00097 0.00061 -0.00036 0.07356 D44 2.66152 -0.00001 -0.00007 0.00040 0.00033 2.66185 D45 -2.38671 -0.00001 -0.00112 0.00035 -0.00077 -2.38748 D46 0.20088 -0.00000 -0.00021 0.00013 -0.00008 0.20081 D47 -2.89459 -0.00001 0.00073 0.00030 0.00103 -2.89356 D48 0.26112 -0.00000 0.00089 0.00057 0.00147 0.26259 D49 -0.30576 0.00002 0.00104 0.00020 0.00123 -0.30453 D50 2.84995 0.00002 0.00120 0.00046 0.00167 2.85162 D51 2.26556 0.00003 0.00118 0.00039 0.00157 2.26713 D52 -0.86191 0.00004 0.00135 0.00066 0.00200 -0.85991 D53 0.10855 -0.00003 -0.00109 -0.00070 -0.00179 0.10676 D54 3.09050 -0.00001 -0.00010 -0.00071 -0.00081 3.08969 D55 -2.44025 -0.00003 -0.00141 -0.00046 -0.00187 -2.44213 D56 0.54170 -0.00001 -0.00042 -0.00047 -0.00089 0.54081 D57 1.28209 -0.00002 -0.00169 -0.00047 -0.00216 1.27993 D58 -2.01915 0.00000 -0.00070 -0.00048 -0.00117 -2.02032 D59 -0.19034 0.00001 -0.00079 0.00030 -0.00049 -0.19083 D60 -2.54781 -0.00001 0.00017 -0.00026 -0.00010 -2.54791 D61 2.32703 0.00003 -0.00042 0.00042 0.00000 2.32703 D62 -0.03044 0.00001 0.00053 -0.00014 0.00040 -0.03005 D63 3.13851 -0.00001 0.00070 -0.00081 -0.00012 3.13840 D64 -0.20359 0.00001 0.00006 -0.00021 -0.00016 -0.20375 D65 -0.01731 -0.00001 0.00054 -0.00108 -0.00055 -0.01786 D66 2.92377 0.00000 -0.00011 -0.00048 -0.00059 2.92318 D67 -2.82196 0.00002 -0.00192 0.00108 -0.00084 -2.82281 D68 0.53753 -0.00001 -0.00196 0.00008 -0.00188 0.53565 D69 0.51584 0.00000 -0.00126 0.00045 -0.00082 0.51503 D70 -2.40784 -0.00003 -0.00130 -0.00055 -0.00185 -2.40970 D71 -0.28131 -0.00001 0.00187 -0.00079 0.00107 -0.28024 D72 2.62579 0.00001 0.00198 0.00023 0.00220 2.62799 D73 2.71721 0.00002 0.00014 0.00075 0.00089 2.71810 D74 -0.25767 0.00001 -0.00094 0.00078 -0.00016 -0.25783 D75 -0.14730 0.00003 0.00192 0.00035 0.00227 -0.14503 D76 2.98210 0.00002 0.00200 -0.00005 0.00195 2.98405 D77 1.16907 0.00000 0.00226 -0.00008 0.00218 1.17124 D78 -1.98472 -0.00001 0.00234 -0.00048 0.00186 -1.98286 D79 -2.75915 0.00002 0.00103 0.00057 0.00160 -2.75755 D80 0.37025 0.00001 0.00111 0.00017 0.00128 0.37153 D81 0.01149 0.00001 0.00000 0.00028 0.00028 0.01177 D82 -3.13815 0.00001 -0.00028 0.00047 0.00019 -3.13797 D83 -3.12540 0.00000 0.00031 -0.00014 0.00018 -3.12522 D84 0.00814 0.00000 0.00003 0.00005 0.00008 0.00822 D85 -3.01151 0.00000 0.00052 0.00020 0.00072 -3.01079 D86 0.13070 0.00001 0.00050 0.00030 0.00079 0.13150 D87 0.13847 0.00000 0.00082 0.00001 0.00082 0.13930 D88 -3.00250 0.00001 0.00079 0.00010 0.00090 -3.00160 D89 -3.13371 0.00000 -0.00004 0.00009 0.00005 -3.13366 D90 0.01781 0.00000 0.00014 -0.00003 0.00011 0.01792 D91 0.00726 -0.00000 -0.00001 -0.00001 -0.00002 0.00724 D92 -3.12440 -0.00000 0.00017 -0.00012 0.00004 -3.12436 D93 3.13518 -0.00000 0.00003 -0.00008 -0.00006 3.13512 D94 -0.00515 -0.00000 0.00002 -0.00009 -0.00007 -0.00522 D95 -0.00580 0.00000 0.00000 0.00001 0.00001 -0.00579 D96 3.13705 -0.00000 -0.00000 0.00000 0.00000 3.13705 D97 -0.00376 0.00000 -0.00003 0.00005 0.00002 -0.00374 D98 -3.14055 -0.00000 0.00009 -0.00006 0.00004 -3.14052 D99 3.12803 0.00000 -0.00021 0.00017 -0.00004 3.12799 D100 -0.00876 0.00000 -0.00008 0.00006 -0.00003 -0.00879 D101 -0.00127 -0.00000 0.00008 -0.00010 -0.00002 -0.00129 D102 -3.14007 -0.00000 -0.00000 -0.00004 -0.00004 -3.14011 D103 3.13556 -0.00000 -0.00004 0.00001 -0.00003 3.13553 D104 -0.00324 0.00000 -0.00012 0.00007 -0.00006 -0.00329 D105 0.00270 0.00000 -0.00009 0.00010 0.00001 0.00271 D106 -3.14009 0.00000 -0.00003 0.00002 -0.00002 -3.14011 D107 3.14149 0.00000 -0.00000 0.00004 0.00004 3.14153 D108 -0.00130 -0.00000 0.00005 -0.00004 0.00001 -0.00129 D109 0.00089 -0.00000 0.00005 -0.00006 -0.00001 0.00088 D110 3.14120 -0.00000 0.00005 -0.00005 0.00000 3.14120 D111 -3.13950 0.00000 -0.00001 0.00003 0.00002 -3.13948 D112 0.00081 0.00000 -0.00000 0.00003 0.00003 0.00084 Item Value Threshold Converged? Maximum Force 0.000266 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.014936 0.000006 NO RMS Displacement 0.002780 0.000004 NO Predicted change in Energy=-1.425943D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.580651 5.331981 7.262937 2 9 0 -1.129261 7.963178 3.823788 3 9 0 3.871494 9.620133 3.824066 4 8 0 3.100902 5.639497 4.899375 5 1 0 3.276858 5.387724 3.970929 6 7 0 5.301830 7.400127 0.962788 7 7 0 4.418469 6.000168 2.489386 8 7 0 4.969634 7.072303 3.098098 9 7 0 2.036442 7.549465 8.474024 10 7 0 -0.331295 9.375002 15.480608 11 6 0 4.639809 6.244707 1.209986 12 6 0 5.487191 7.895539 2.172733 13 6 0 4.925643 7.191506 4.546676 14 6 0 3.518575 6.945185 5.055082 15 6 0 2.405601 8.019423 4.908413 16 6 0 1.045864 7.530831 4.563920 17 6 0 0.100651 8.390804 4.141453 18 6 0 0.336375 9.822746 4.267851 19 6 0 1.625265 10.190331 4.203906 20 6 0 2.653130 9.359993 4.344491 21 6 0 3.041781 7.598648 6.285793 22 6 0 2.259150 6.936260 7.349558 23 6 0 0.955059 5.545673 8.845122 24 6 0 1.297870 6.774032 9.340106 25 6 0 0.947299 7.316786 10.666120 26 6 0 0.334741 6.519071 11.641133 27 6 0 0.002407 7.044719 12.879488 28 6 0 0.285923 8.386244 13.160778 29 6 0 0.902712 9.191665 12.197918 30 6 0 1.229653 8.656091 10.960994 31 6 0 -0.055554 8.935872 14.445562 32 1 0 4.311662 5.565623 0.436619 33 1 0 5.971149 8.827693 2.425651 34 1 0 0.816537 6.477667 4.668417 35 1 0 -0.481269 10.457478 4.603506 36 1 0 3.663508 8.393045 6.686840 37 1 0 0.374001 4.764834 9.313255 38 1 0 0.121838 5.474811 11.438929 39 1 0 -0.470711 6.424460 13.632351 40 1 0 1.120545 10.229627 12.423375 41 1 0 1.707382 9.269672 10.206443 42 1 0 5.293743 8.178804 4.815592 43 1 0 5.571742 6.426583 4.986937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.108285 0.000000 3 F 5.955002 5.268117 0.000000 4 O 2.827039 4.944761 4.194707 0.000000 5 H 3.703720 5.105732 4.276500 0.977938 0.000000 6 N 7.603701 7.061251 3.893738 4.841552 4.147191 7 N 5.593431 6.034182 3.896756 2.770219 1.968079 8 N 5.644450 6.206190 2.867818 2.964742 2.542662 9 N 2.567433 5.640703 5.410841 4.190366 5.146807 10 N 9.355837 11.769089 12.393487 11.734414 12.703931 11 C 6.843225 6.562566 4.337882 4.043032 3.196070 12 C 6.909635 6.819677 2.882985 4.268334 3.795816 13 C 4.693066 6.146536 2.744381 2.421323 2.510698 14 C 3.351507 4.914751 2.965688 1.379679 1.912982 15 C 3.666970 3.697948 2.426299 2.479429 2.926398 16 C 3.522163 2.337923 3.591206 2.812980 3.149902 17 C 4.614160 1.340320 3.978850 4.140730 4.374456 18 C 5.539471 2.408998 3.568622 5.053811 5.329543 19 C 5.741361 3.562599 2.348393 4.834384 5.084002 20 C 5.088460 4.065551 1.350158 3.788203 4.038256 21 C 2.868360 4.857153 3.291645 2.400817 3.209680 22 C 1.744012 4.996693 4.715074 2.897159 3.853417 23 C 1.714741 5.950001 7.093506 4.492478 5.401245 24 C 2.544427 6.142866 6.719415 4.925260 5.887810 25 C 3.990269 7.179654 7.789097 6.380176 7.346680 26 C 4.704261 8.083293 9.123143 7.340067 8.292648 27 C 6.080294 9.172238 10.178569 8.675109 9.634837 28 C 6.766785 9.453101 10.077351 9.149836 10.118802 29 C 6.301651 8.704260 8.894867 8.409438 9.369625 30 C 4.984831 7.548796 7.671013 7.024573 7.983375 31 C 8.200933 10.720124 11.344871 10.581066 11.550422 32 H 7.356061 6.842867 5.301660 4.624672 3.686979 33 H 7.409171 7.288209 2.644253 4.951992 4.634703 34 H 2.937346 2.589647 4.463272 2.444217 2.779865 35 H 6.131461 2.692468 4.500580 6.011025 6.342403 36 H 3.747038 5.599329 3.121615 3.330703 4.069106 37 H 2.445703 6.528664 8.120196 5.261498 6.111875 38 H 4.425770 8.108489 9.446150 7.188025 8.107574 39 H 6.780195 9.950340 11.192388 9.467706 10.414517 40 H 7.129429 9.173403 9.049162 9.033365 9.976851 41 H 4.917896 7.105755 6.748403 6.579136 7.510953 42 H 5.280242 6.502703 2.254628 3.356136 3.545618 43 H 4.723042 6.972623 3.800246 2.594652 2.716246 6 7 8 9 10 6 N 0.000000 7 N 2.251825 0.000000 8 N 2.185720 1.350477 0.000000 9 N 8.191686 6.624973 6.142628 0.000000 10 N 15.697112 14.238035 13.664876 7.617807 0.000000 11 C 1.354390 1.321233 2.087742 7.825993 15.432475 12 C 1.320515 2.198833 1.342342 7.192614 14.599422 13 C 3.609612 2.430834 1.454140 4.888729 12.326959 14 C 4.487075 2.878483 2.439574 3.775054 11.376164 15 C 4.933521 3.739080 3.278497 3.615345 11.004522 16 C 5.576602 4.245126 4.213651 4.033671 11.156684 17 C 6.175566 5.204616 5.151120 4.819369 11.389981 18 C 6.438033 5.868435 5.513651 5.074439 11.241538 19 C 5.639788 5.319684 4.704223 5.037574 11.474184 20 C 4.721504 4.224484 3.486145 4.550973 11.529099 21 C 5.786330 4.343169 3.762321 2.408626 9.953778 22 C 7.089704 5.400018 5.043822 1.300017 8.875351 23 C 9.190462 7.252389 7.174656 2.307008 7.768408 24 C 9.306081 7.567653 7.247999 1.377274 6.864764 25 C 10.635955 8.980061 8.574026 2.458792 5.389838 26 C 11.809965 10.034967 9.735078 3.740063 4.831307 27 C 13.046760 11.337853 10.970401 4.878543 3.508191 28 C 13.225835 11.689736 11.176812 5.072493 2.596192 29 C 12.197950 10.807488 10.190107 4.224873 3.511758 30 C 10.868496 9.433484 8.849914 2.839111 4.835318 31 C 14.589217 13.099060 12.549515 6.477487 1.157666 32 H 2.150044 2.100973 3.128335 8.585577 16.198458 33 H 2.150791 3.226419 2.129932 7.327933 14.506972 34 H 5.890711 4.236756 4.479700 4.137580 11.252358 35 H 7.486418 6.953025 6.590751 5.456768 10.931862 36 H 6.036121 4.890240 4.040965 2.559882 9.708401 37 H 10.047814 8.028011 8.066749 3.349953 7.732227 38 H 11.844352 9.941396 9.778679 4.093966 5.634891 39 H 13.956790 12.175787 11.873818 5.844638 3.484422 40 H 12.523349 11.289321 10.570950 4.859991 3.490687 41 H 10.092592 8.808668 8.123995 2.463467 5.655450 42 H 3.930713 3.305116 2.068617 4.938644 12.116704 43 H 4.149026 2.783816 2.084995 5.091068 12.395812 11 12 13 14 15 11 C 0.000000 12 C 2.090498 0.000000 13 C 3.480177 2.539016 0.000000 14 C 4.066030 3.617535 1.516242 0.000000 15 C 4.671153 4.122559 2.677109 1.553773 0.000000 16 C 5.081283 5.057290 3.894628 2.588150 1.485356 17 C 5.814051 5.756385 4.988294 3.821877 2.457427 18 C 6.377495 5.885113 5.297409 4.361936 2.818508 19 C 5.798188 4.930133 4.472464 3.852285 2.412073 20 C 4.845309 3.859153 3.147623 2.661810 1.475265 21 C 5.490963 4.794313 2.596003 1.472751 1.574469 22 C 6.621188 6.175757 3.877045 2.617412 2.674673 23 C 8.506546 8.401360 6.078728 4.784835 4.870440 24 C 8.806112 8.377316 6.025943 4.829312 4.734762 25 C 10.207961 9.647963 7.300035 6.183308 5.980931 26 C 11.287945 10.867060 8.477019 7.327648 7.202015 27 C 12.582639 12.059907 9.679646 8.578733 8.382328 28 C 12.898215 12.166804 9.856833 8.844716 8.528137 29 C 11.974352 11.099627 8.872773 7.931551 7.534567 30 C 10.607832 9.794825 7.546444 6.560957 6.198543 31 C 14.299275 13.506540 11.217979 10.242965 9.892136 32 H 1.080246 3.134401 4.462403 4.884914 5.445287 33 H 3.149940 1.080321 2.875576 4.058678 4.419337 34 H 5.160662 5.482136 4.172426 2.769313 2.227046 35 H 7.449084 6.935034 6.317001 5.342179 3.790923 36 H 5.963594 4.893924 2.759888 2.186307 2.210142 37 H 9.276320 9.323791 7.023279 5.724885 5.841436 38 H 11.208750 10.977673 8.574772 7.379249 7.371448 39 H 13.433722 12.999366 10.595210 9.473917 9.323313 40 H 12.409871 11.383814 9.260202 8.416047 7.937949 41 H 9.934072 8.984191 6.834394 5.934659 5.488147 42 H 4.143520 2.665026 1.087461 2.174947 2.894026 43 H 3.894475 3.175645 1.093791 2.118746 3.545102 16 17 18 19 20 16 C 0.000000 17 C 1.345905 0.000000 18 C 2.417417 1.456708 0.000000 19 C 2.745589 2.359374 1.341806 0.000000 20 C 2.444850 2.737828 2.363762 1.328809 0.000000 21 C 2.636879 3.725044 4.042019 3.613529 2.649913 22 C 3.096022 4.131193 4.639588 4.570111 3.880738 23 C 4.719934 5.563209 6.295040 6.600220 6.139068 24 C 4.842334 5.574342 5.995573 6.177284 5.786199 25 C 6.106748 6.666455 6.898617 7.104725 6.859122 26 C 7.184447 7.733265 8.079576 8.393804 8.166195 27 C 8.394866 8.841655 9.054792 9.369859 9.232172 28 C 8.672670 9.021230 9.008343 9.234399 9.180347 29 C 7.813884 8.135804 7.975272 8.088488 8.047895 30 C 6.497887 6.917454 6.852532 6.940363 6.804401 31 C 10.041618 10.319698 10.223793 10.454201 10.466541 32 H 5.618016 6.280132 6.971682 6.541950 5.693807 33 H 5.523811 6.131688 6.011199 4.889344 3.869695 34 H 1.082897 2.109569 3.403023 3.828014 3.433047 35 H 3.301358 2.196193 1.088159 2.160678 3.331069 36 H 3.478831 4.378693 4.354924 3.680982 2.728085 37 H 5.536995 6.322177 7.144227 7.556925 7.141325 38 H 7.235107 7.858538 8.388976 8.765955 8.475442 39 H 9.260696 9.709280 9.994679 10.366797 10.229374 40 H 8.310241 8.544688 8.203234 8.235045 8.268824 41 H 5.941316 6.335464 6.119839 6.073286 5.938441 42 H 4.304380 5.240956 5.251482 4.228254 2.930867 43 H 4.677807 5.874168 6.281725 5.509411 4.187591 21 22 23 24 25 21 C 0.000000 22 C 1.477452 0.000000 23 C 3.888351 2.423035 0.000000 24 C 3.612485 2.216452 1.367990 0.000000 25 C 4.863493 3.586829 2.540263 1.475058 0.000000 26 C 6.096984 4.721759 3.024892 2.507458 1.400794 27 C 7.281582 5.973674 4.408038 3.778719 2.421949 28 C 7.448522 6.306058 5.209749 4.268583 2.793650 29 C 6.485872 5.516645 4.953508 3.764065 2.421480 30 C 5.124402 4.130394 3.771872 2.484769 1.400148 31 C 8.829692 7.727197 6.624177 5.707099 4.232178 32 H 6.321284 7.340312 9.053734 9.477093 10.910005 33 H 4.999245 6.449908 8.783075 8.594577 9.768687 34 H 2.970558 3.078954 4.281666 4.705762 6.057529 35 H 4.838892 5.239244 6.646817 6.258473 6.975675 36 H 1.085564 2.129234 4.483459 3.906056 4.936679 37 H 4.930829 3.482095 1.080040 2.211590 2.944719 38 H 6.292182 4.840133 2.725273 2.734242 2.161363 39 H 8.227286 6.869322 5.071751 4.655475 3.406688 40 H 6.948605 6.155186 5.896670 4.634558 3.406259 41 H 4.465919 3.729753 4.035759 2.673286 2.145412 42 H 2.751256 4.144111 6.480329 6.197711 7.339165 43 H 3.075950 4.100610 6.080735 6.110383 7.377740 26 27 28 29 30 26 C 0.000000 27 C 1.385741 0.000000 28 C 2.407913 1.399712 0.000000 29 C 2.788433 2.425791 1.398654 0.000000 30 C 2.414604 2.789852 2.408837 1.386979 0.000000 31 C 3.722644 2.456095 1.438528 2.456747 3.724546 32 H 11.927535 13.250751 13.640628 12.770954 11.393518 33 H 11.046444 12.169124 12.155642 11.014478 9.765414 34 H 6.989464 8.270795 8.720345 8.004161 6.671786 35 H 8.105869 8.965085 8.837732 7.822581 6.825679 36 H 6.255996 7.319190 7.302055 6.215446 4.925570 37 H 2.915116 4.248997 5.284487 5.310145 4.311504 38 H 1.084754 2.134031 3.386463 3.873091 3.402384 39 H 2.150037 1.084143 2.154872 3.406070 3.873960 40 H 3.872676 3.406158 2.153699 1.084273 2.150925 41 H 3.392386 3.873309 3.395451 2.149314 1.083537 42 H 8.598513 9.711375 9.734651 8.649033 7.383129 43 H 8.468355 9.679460 9.929342 9.024619 7.714518 31 32 33 34 35 31 C 0.000000 32 H 15.055950 0.000000 33 H 13.446602 4.165483 0.000000 34 H 10.119084 5.563798 6.092836 0.000000 35 H 9.968078 8.016569 7.002353 4.186575 0.000000 36 H 8.621128 6.890550 4.865373 3.980949 5.077533 37 H 6.627416 9.743773 9.760839 4.970327 7.437702 38 H 4.588055 11.773432 11.255906 6.879546 8.480195 39 H 2.672238 14.061865 13.147746 9.056045 9.888650 40 H 2.673247 13.252113 11.200369 8.620267 7.985492 41 H 4.603204 10.768088 8.883455 6.265671 6.131393 42 H 11.041940 5.193130 2.567441 4.791754 6.211932 43 H 11.288426 4.799422 3.533418 4.766135 7.282449 36 37 38 39 40 36 H 0.000000 37 H 5.557232 0.000000 38 H 6.606199 2.255247 0.000000 39 H 8.319088 4.703455 2.462529 0.000000 40 H 6.538160 6.331993 4.957300 4.298025 0.000000 41 H 4.120984 4.782180 4.293476 4.957436 2.486097 42 H 2.491011 7.489194 8.827727 10.679041 8.916267 43 H 3.224592 6.963831 8.499147 10.547721 9.464507 41 42 43 41 H 0.000000 42 H 6.566069 0.000000 43 H 7.089405 1.782391 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3254767 0.0636665 0.0617307 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.6147953842 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.002936 -0.000973 0.000595 Rot= 1.000000 0.000011 0.000025 -0.000065 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 2.89D-15 for 929. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2638 2497. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 929. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3265 330. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487731 A.U. after 9 cycles NFock= 9 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 -0.000009384 0.000017866 0.000014468 2 9 0.000112429 0.000057011 0.000013849 3 9 0.000093129 0.000023627 0.000010712 4 8 -0.000013879 -0.000129850 -0.000001741 5 1 -0.000007862 0.000046310 0.000007962 6 7 0.000000646 0.000038108 0.000101025 7 7 -0.000039576 -0.000086470 -0.000054662 8 7 0.000017970 0.000136788 0.000049286 9 7 0.000038373 0.000015868 -0.000093077 10 7 0.000018582 0.000097982 -0.000004720 11 6 -0.000010763 -0.000062801 -0.000011911 12 6 0.000049104 0.000037113 -0.000138195 13 6 0.000091220 -0.000037807 -0.000041090 14 6 -0.000048800 0.000152566 0.000053880 15 6 0.000021264 -0.000067906 0.000028225 16 6 0.000120771 0.000025218 0.000031329 17 6 -0.000230441 -0.000074487 -0.000070964 18 6 0.000023451 0.000012162 0.000056132 19 6 0.000040068 -0.000024436 -0.000069928 20 6 -0.000148936 0.000017541 0.000045854 21 6 0.000011733 -0.000019766 -0.000083960 22 6 0.000019507 0.000115839 0.000009645 23 6 -0.000025484 -0.000089450 0.000012843 24 6 -0.000052236 -0.000054723 0.000043742 25 6 -0.000015438 -0.000074162 -0.000023759 26 6 -0.000027421 -0.000028801 0.000077669 27 6 -0.000012670 -0.000088471 -0.000026048 28 6 0.000019383 0.000164847 0.000033171 29 6 0.000040194 -0.000019094 -0.000111209 30 6 0.000017572 0.000170978 0.000075016 31 6 -0.000029863 -0.000241866 -0.000041810 32 1 0.000000143 0.000009475 0.000029406 33 1 -0.000009976 -0.000024868 0.000003267 34 1 0.000000319 0.000011387 0.000029206 35 1 -0.000020427 -0.000018260 0.000005145 36 1 0.000002590 -0.000035248 -0.000009847 37 1 0.000005844 0.000024271 0.000023010 38 1 0.000001722 0.000015702 0.000010025 39 1 0.000002497 -0.000007862 -0.000009246 40 1 0.000001713 0.000001521 -0.000008416 41 1 -0.000014509 -0.000011213 0.000029468 42 1 0.000022331 -0.000022339 0.000002747 43 1 -0.000054892 0.000027701 0.000003499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241866 RMS 0.000062975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212432 RMS 0.000036184 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= -8.10D-07 DEPred=-1.43D-06 R= 5.68D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 2.5227D-01 3.6079D-02 Trust test= 5.68D-01 RLast= 1.20D-02 DXMaxT set to 1.50D-01 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00269 0.01014 0.01067 0.01097 0.01154 Eigenvalues --- 0.01443 0.01541 0.01575 0.01635 0.01664 Eigenvalues --- 0.01785 0.01794 0.01853 0.01926 0.02063 Eigenvalues --- 0.02091 0.02100 0.02127 0.02147 0.02153 Eigenvalues --- 0.02182 0.02183 0.02206 0.02210 0.02213 Eigenvalues --- 0.02332 0.02363 0.02381 0.02444 0.02506 Eigenvalues --- 0.02545 0.02577 0.02601 0.02734 0.02918 Eigenvalues --- 0.03494 0.04469 0.04815 0.05736 0.05796 Eigenvalues --- 0.07048 0.09194 0.09213 0.11100 0.12812 Eigenvalues --- 0.13583 0.15609 0.15752 0.15985 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16084 Eigenvalues --- 0.16364 0.17646 0.17988 0.20418 0.21047 Eigenvalues --- 0.21937 0.22476 0.22928 0.23173 0.23245 Eigenvalues --- 0.23790 0.24083 0.24274 0.24498 0.24663 Eigenvalues --- 0.24898 0.24965 0.24999 0.25613 0.26476 Eigenvalues --- 0.29426 0.29926 0.30500 0.31073 0.31929 Eigenvalues --- 0.33217 0.33399 0.34069 0.34485 0.34927 Eigenvalues --- 0.35005 0.35042 0.35182 0.35248 0.35302 Eigenvalues --- 0.35391 0.35415 0.35444 0.35601 0.35645 Eigenvalues --- 0.35913 0.35936 0.36284 0.40048 0.41728 Eigenvalues --- 0.41954 0.42483 0.42689 0.45710 0.46163 Eigenvalues --- 0.46740 0.47052 0.47890 0.48474 0.48959 Eigenvalues --- 0.49472 0.51087 0.51662 0.52529 0.54514 Eigenvalues --- 0.54973 0.56428 0.58069 0.58670 0.60801 Eigenvalues --- 0.62332 0.64495 1.29591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.48933687D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72487 0.68628 -0.27543 -0.12038 -0.02305 RFO-DIIS coefs: -0.03624 0.04395 Iteration 1 RMS(Cart)= 0.00088477 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29570 0.00004 -0.00006 0.00006 -0.00000 3.29570 R2 3.24039 -0.00000 0.00006 -0.00003 0.00003 3.24042 R3 2.53284 -0.00013 -0.00005 -0.00012 -0.00016 2.53267 R4 2.55143 0.00009 0.00006 0.00009 0.00015 2.55158 R5 1.84804 -0.00002 0.00047 -0.00026 0.00021 1.84824 R6 2.60722 0.00009 -0.00010 0.00016 0.00006 2.60728 R7 2.55943 0.00004 -0.00016 0.00012 -0.00004 2.55939 R8 2.49541 -0.00006 -0.00019 0.00010 -0.00009 2.49532 R9 2.55203 0.00010 -0.00011 0.00029 0.00018 2.55221 R10 2.49677 -0.00005 0.00007 -0.00010 -0.00003 2.49674 R11 2.53666 0.00005 0.00011 -0.00003 0.00008 2.53673 R12 2.74793 0.00002 -0.00017 0.00018 0.00001 2.74794 R13 2.45668 -0.00003 -0.00004 -0.00002 -0.00006 2.45661 R14 2.60267 0.00012 -0.00025 0.00037 0.00012 2.60279 R15 2.18767 0.00003 -0.00004 0.00004 -0.00001 2.18766 R16 2.04137 -0.00003 0.00007 -0.00007 -0.00000 2.04137 R17 2.04151 -0.00003 0.00009 -0.00009 -0.00000 2.04151 R18 2.86528 0.00008 -0.00013 0.00029 0.00016 2.86545 R19 2.05500 -0.00001 0.00007 -0.00007 0.00000 2.05500 R20 2.06697 -0.00005 0.00017 -0.00020 -0.00003 2.06694 R21 2.93621 -0.00001 0.00020 -0.00026 -0.00006 2.93615 R22 2.78310 -0.00003 0.00007 -0.00018 -0.00011 2.78299 R23 2.80692 -0.00005 0.00001 -0.00011 -0.00010 2.80681 R24 2.78785 -0.00000 -0.00002 -0.00001 -0.00004 2.78781 R25 2.97531 -0.00008 0.00028 -0.00027 0.00001 2.97532 R26 2.54339 0.00006 -0.00001 0.00009 0.00008 2.54347 R27 2.04638 -0.00001 0.00004 -0.00004 0.00001 2.04638 R28 2.75278 0.00001 -0.00013 0.00007 -0.00006 2.75272 R29 2.53565 0.00003 0.00002 0.00002 0.00003 2.53568 R30 2.05632 0.00001 0.00006 -0.00002 0.00005 2.05637 R31 2.51108 -0.00002 0.00004 -0.00004 -0.00001 2.51108 R32 2.79198 0.00001 0.00001 -0.00003 -0.00002 2.79196 R33 2.05142 -0.00003 0.00011 -0.00012 -0.00001 2.05141 R34 2.58513 -0.00000 -0.00001 0.00000 -0.00001 2.58512 R35 2.04098 -0.00001 0.00006 -0.00004 0.00002 2.04100 R36 2.78745 -0.00000 -0.00004 0.00001 -0.00003 2.78743 R37 2.64712 0.00004 -0.00011 0.00012 0.00001 2.64713 R38 2.64590 0.00012 -0.00019 0.00032 0.00012 2.64602 R39 2.61867 -0.00008 0.00010 -0.00021 -0.00010 2.61857 R40 2.04989 -0.00002 0.00010 -0.00008 0.00001 2.04990 R41 2.64507 0.00005 -0.00010 0.00017 0.00006 2.64514 R42 2.04873 -0.00000 0.00006 -0.00003 0.00002 2.04875 R43 2.64307 0.00004 -0.00004 0.00008 0.00004 2.64311 R44 2.71842 -0.00009 0.00019 -0.00028 -0.00009 2.71833 R45 2.62101 -0.00011 0.00015 -0.00028 -0.00012 2.62089 R46 2.04898 0.00000 0.00005 -0.00002 0.00003 2.04901 R47 2.04759 -0.00003 0.00010 -0.00013 -0.00002 2.04756 A1 1.55227 0.00006 -0.00026 0.00038 0.00012 1.55238 A2 1.87164 -0.00007 -0.00000 -0.00034 -0.00034 1.87130 A3 1.79408 0.00006 -0.00025 0.00051 0.00026 1.79433 A4 1.79380 -0.00001 -0.00022 0.00036 0.00014 1.79394 A5 1.91083 -0.00001 -0.00003 -0.00007 -0.00010 1.91073 A6 2.09641 -0.00010 0.00002 -0.00012 -0.00010 2.09631 A7 2.27591 0.00011 0.00001 0.00019 0.00020 2.27611 A8 1.95004 0.00000 0.00000 0.00004 0.00004 1.95008 A9 2.00041 -0.00001 0.00032 -0.00053 -0.00021 2.00020 A10 2.15808 0.00002 -0.00026 0.00040 0.00014 2.15822 A11 2.12470 -0.00001 -0.00006 0.00013 0.00007 2.12477 A12 1.92564 -0.00003 0.00018 -0.00027 -0.00009 1.92554 A13 2.21568 0.00002 -0.00026 0.00031 0.00005 2.21573 A14 2.14183 0.00000 0.00007 -0.00003 0.00005 2.14188 A15 1.92707 -0.00003 -0.00012 0.00013 0.00001 1.92707 A16 1.88654 0.00002 -0.00001 0.00007 0.00006 1.88660 A17 1.90262 0.00001 -0.00014 0.00016 0.00002 1.90265 A18 1.95918 0.00004 -0.00011 0.00026 0.00015 1.95934 A19 1.87506 -0.00004 0.00024 -0.00046 -0.00022 1.87484 A20 1.91286 -0.00001 0.00014 -0.00017 -0.00002 1.91284 A21 1.97886 -0.00005 -0.00024 0.00012 -0.00012 1.97874 A22 2.01174 -0.00002 0.00021 -0.00020 0.00001 2.01175 A23 2.00007 -0.00002 0.00028 -0.00041 -0.00013 1.99994 A24 2.11854 0.00006 -0.00014 0.00019 0.00005 2.11859 A25 2.10430 0.00006 0.00001 0.00023 0.00024 2.10454 A26 2.03778 -0.00003 -0.00005 -0.00011 -0.00017 2.03762 A27 2.14617 0.00003 -0.00004 0.00013 0.00009 2.14626 A28 1.94319 0.00000 0.00010 0.00001 0.00011 1.94330 A29 2.07701 -0.00003 0.00005 -0.00011 -0.00006 2.07696 A30 2.10535 0.00002 -0.00009 0.00006 -0.00003 2.10532 A31 2.10078 0.00004 -0.00016 0.00024 0.00007 2.10085 A32 2.08448 -0.00003 0.00019 -0.00021 -0.00002 2.08446 A33 2.09784 -0.00001 -0.00003 -0.00002 -0.00005 2.09779 A34 2.11177 0.00006 -0.00011 0.00026 0.00015 2.11192 A35 2.07451 0.00000 -0.00005 0.00003 -0.00002 2.07449 A36 2.07969 -0.00006 0.00010 -0.00022 -0.00012 2.07957 A37 2.00490 0.00002 0.00034 -0.00014 0.00020 2.00510 A38 2.06982 -0.00003 -0.00014 -0.00002 -0.00016 2.06966 A39 2.18545 0.00002 -0.00025 0.00027 0.00001 2.18546 A40 2.17341 0.00000 -0.00039 0.00024 -0.00015 2.17325 A41 2.06443 -0.00001 -0.00004 -0.00006 -0.00010 2.06433 A42 2.13748 0.00002 -0.00018 0.00019 0.00001 2.13749 A43 2.06971 0.00000 0.00022 -0.00007 0.00015 2.06986 A44 2.18247 -0.00003 0.00021 -0.00034 -0.00013 2.18234 A45 2.03532 0.00001 0.00013 -0.00010 0.00002 2.03534 A46 2.13607 -0.00005 0.00010 -0.00021 -0.00011 2.13596 A47 1.93803 0.00003 -0.00025 0.00033 0.00008 1.93811 A48 1.94493 0.00002 -0.00017 0.00027 0.00010 1.94503 A49 1.99348 -0.00004 0.00019 -0.00028 -0.00008 1.99340 A50 2.19288 -0.00004 0.00014 -0.00028 -0.00013 2.19275 A51 2.09676 0.00008 -0.00033 0.00055 0.00021 2.09697 A52 1.93300 -0.00005 0.00022 -0.00034 -0.00012 1.93289 A53 2.10147 0.00006 -0.00013 0.00033 0.00020 2.10167 A54 2.24870 -0.00001 -0.00009 0.00001 -0.00008 2.24862 A55 1.99588 0.00002 -0.00015 0.00020 0.00005 1.99593 A56 2.07783 0.00002 -0.00008 0.00009 0.00001 2.07784 A57 2.20945 -0.00004 0.00023 -0.00029 -0.00006 2.20939 A58 2.11777 -0.00003 0.00019 -0.00022 -0.00003 2.11774 A59 2.08674 0.00001 -0.00008 0.00007 -0.00000 2.08674 A60 2.07867 0.00002 -0.00012 0.00015 0.00003 2.07870 A61 2.10699 -0.00001 0.00008 -0.00010 -0.00001 2.10698 A62 2.09936 0.00001 -0.00014 0.00013 -0.00001 2.09936 A63 2.07679 -0.00000 0.00006 -0.00004 0.00002 2.07681 A64 2.08814 -0.00002 0.00013 -0.00012 0.00001 2.08814 A65 2.10390 -0.00000 0.00010 -0.00010 0.00000 2.10390 A66 2.09114 0.00002 -0.00023 0.00022 -0.00001 2.09113 A67 2.09774 0.00004 -0.00028 0.00027 -0.00001 2.09773 A68 2.09162 -0.00007 0.00010 -0.00015 -0.00004 2.09158 A69 2.09382 0.00003 0.00018 -0.00013 0.00005 2.09388 A70 2.08924 -0.00001 0.00019 -0.00016 0.00003 2.08927 A71 2.09060 0.00001 -0.00022 0.00020 -0.00003 2.09057 A72 2.10335 -0.00001 0.00003 -0.00004 -0.00001 2.10334 A73 2.10557 -0.00002 0.00000 -0.00005 -0.00005 2.10552 A74 2.07593 0.00002 -0.00018 0.00020 0.00002 2.07595 A75 2.10169 -0.00000 0.00017 -0.00015 0.00003 2.10172 A76 3.13859 0.00021 0.00156 0.00100 0.00256 3.14115 A77 3.14200 -0.00002 -0.00025 0.00012 -0.00013 3.14187 D1 0.01097 -0.00001 -0.00013 0.00013 0.00000 0.01097 D2 3.14070 -0.00001 0.00014 -0.00035 -0.00021 3.14049 D3 -0.01232 0.00001 0.00009 -0.00005 0.00003 -0.01229 D4 3.12512 0.00000 -0.00008 0.00007 -0.00001 3.12511 D5 -0.87629 -0.00001 -0.00036 -0.00018 -0.00054 -0.87682 D6 1.67611 0.00001 -0.00067 0.00006 -0.00061 1.67549 D7 2.89667 -0.00003 -0.00044 -0.00017 -0.00061 2.89605 D8 -0.00771 0.00001 0.00026 -0.00038 -0.00012 -0.00783 D9 3.13402 -0.00000 0.00000 0.00001 0.00001 3.13403 D10 0.00707 -0.00001 -0.00015 0.00021 0.00007 0.00714 D11 -3.12515 -0.00001 0.00058 -0.00052 0.00006 -3.12509 D12 -0.00030 -0.00000 0.00015 -0.00023 -0.00008 -0.00038 D13 3.13314 0.00001 -0.00013 0.00042 0.00029 3.13343 D14 0.00507 -0.00000 -0.00026 0.00038 0.00012 0.00519 D15 -3.13665 0.00000 -0.00001 0.00000 -0.00000 -3.13666 D16 -0.00452 0.00000 -0.00000 0.00001 0.00001 -0.00452 D17 3.12817 0.00001 -0.00070 0.00071 0.00001 3.12818 D18 -3.13686 -0.00001 0.00032 -0.00073 -0.00041 -3.13727 D19 -0.00417 -0.00001 -0.00037 -0.00003 -0.00040 -0.00457 D20 -0.85568 0.00003 0.00059 -0.00050 0.00009 -0.85559 D21 -3.00485 -0.00002 0.00081 -0.00095 -0.00013 -3.00498 D22 1.20026 -0.00003 0.00072 -0.00088 -0.00015 1.20011 D23 2.27583 0.00004 0.00024 0.00031 0.00054 2.27637 D24 0.12666 -0.00000 0.00046 -0.00015 0.00031 0.12698 D25 -1.95141 -0.00001 0.00037 -0.00008 0.00029 -1.95112 D26 -0.00634 0.00001 0.00014 -0.00017 -0.00004 -0.00637 D27 -3.13678 0.00001 -0.00012 0.00029 0.00017 -3.13661 D28 -0.00357 0.00000 -0.00007 0.00013 0.00006 -0.00351 D29 -3.13768 -0.00000 0.00001 -0.00002 -0.00001 -3.13769 D30 1.19058 -0.00003 -0.00010 -0.00000 -0.00010 1.19048 D31 -1.32160 -0.00001 0.00010 -0.00010 -0.00000 -1.32160 D32 -2.62398 -0.00004 0.00009 -0.00027 -0.00018 -2.62416 D33 -2.98631 0.00000 -0.00027 0.00035 0.00008 -2.98623 D34 0.78469 0.00002 -0.00008 0.00025 0.00018 0.78487 D35 -0.51768 -0.00001 -0.00009 0.00008 -0.00000 -0.51769 D36 -0.88223 -0.00001 -0.00000 -0.00000 -0.00000 -0.88223 D37 2.88877 0.00001 0.00020 -0.00010 0.00010 2.88886 D38 1.58640 -0.00002 0.00018 -0.00027 -0.00009 1.58631 D39 -0.04381 0.00000 0.00020 -0.00035 -0.00015 -0.04396 D40 -2.56333 -0.00001 0.00014 -0.00038 -0.00024 -2.56357 D41 2.45743 -0.00003 -0.00015 -0.00014 -0.00030 2.45714 D42 -0.06209 -0.00003 -0.00021 -0.00018 -0.00038 -0.06248 D43 0.07356 -0.00001 -0.00008 -0.00009 -0.00017 0.07339 D44 2.66185 -0.00001 0.00021 -0.00037 -0.00016 2.66169 D45 -2.38748 0.00001 -0.00008 -0.00002 -0.00010 -2.38758 D46 0.20081 0.00001 0.00021 -0.00029 -0.00008 0.20072 D47 -2.89356 -0.00000 0.00022 0.00022 0.00044 -2.89312 D48 0.26259 -0.00000 0.00039 0.00021 0.00060 0.26319 D49 -0.30453 0.00001 0.00023 0.00030 0.00053 -0.30400 D50 2.85162 0.00002 0.00040 0.00029 0.00069 2.85231 D51 2.26713 0.00001 0.00030 0.00026 0.00056 2.26769 D52 -0.85991 0.00001 0.00047 0.00025 0.00072 -0.85919 D53 0.10676 -0.00003 -0.00005 -0.00093 -0.00098 0.10578 D54 3.08969 -0.00002 -0.00005 -0.00053 -0.00058 3.08911 D55 -2.44213 -0.00003 -0.00006 -0.00092 -0.00097 -2.44310 D56 0.54081 -0.00002 -0.00006 -0.00052 -0.00057 0.54024 D57 1.27993 -0.00001 -0.00018 -0.00081 -0.00100 1.27893 D58 -2.02032 0.00001 -0.00018 -0.00041 -0.00060 -2.02092 D59 -0.19083 -0.00000 -0.00034 0.00028 -0.00007 -0.19090 D60 -2.54791 -0.00001 0.00014 -0.00034 -0.00020 -2.54811 D61 2.32703 -0.00001 -0.00020 0.00021 0.00001 2.32704 D62 -0.03005 -0.00002 0.00029 -0.00041 -0.00013 -0.03017 D63 3.13840 -0.00001 0.00040 -0.00065 -0.00025 3.13815 D64 -0.20375 -0.00001 0.00005 -0.00024 -0.00019 -0.20394 D65 -0.01786 -0.00001 0.00023 -0.00064 -0.00041 -0.01827 D66 2.92318 -0.00001 -0.00012 -0.00024 -0.00036 2.92282 D67 -2.82281 0.00001 -0.00067 0.00070 0.00002 -2.82278 D68 0.53565 -0.00000 -0.00042 0.00017 -0.00025 0.53540 D69 0.51503 0.00000 -0.00032 0.00028 -0.00005 0.51498 D70 -2.40970 -0.00001 -0.00007 -0.00026 -0.00032 -2.41002 D71 -0.28024 -0.00002 0.00050 -0.00055 -0.00006 -0.28029 D72 2.62799 -0.00001 0.00025 -0.00003 0.00022 2.62821 D73 2.71810 0.00003 -0.00027 0.00104 0.00077 2.71887 D74 -0.25783 0.00002 -0.00029 0.00065 0.00036 -0.25747 D75 -0.14503 0.00001 0.00040 0.00022 0.00062 -0.14440 D76 2.98405 0.00001 0.00070 -0.00030 0.00040 2.98445 D77 1.17124 -0.00000 0.00057 -0.00007 0.00050 1.17174 D78 -1.98286 -0.00001 0.00086 -0.00059 0.00027 -1.98259 D79 -2.75755 0.00001 0.00005 0.00058 0.00063 -2.75692 D80 0.37153 0.00001 0.00034 0.00006 0.00040 0.37193 D81 0.01177 -0.00001 -0.00003 -0.00003 -0.00006 0.01171 D82 -3.13797 -0.00001 -0.00012 0.00014 0.00002 -3.13795 D83 -3.12522 -0.00000 0.00015 -0.00017 -0.00002 -3.12524 D84 0.00822 0.00000 0.00006 0.00000 0.00006 0.00828 D85 -3.01079 0.00001 0.00012 0.00017 0.00029 -3.01050 D86 0.13150 0.00001 0.00011 0.00021 0.00033 0.13182 D87 0.13930 0.00000 0.00022 -0.00001 0.00021 0.13951 D88 -3.00160 0.00000 0.00021 0.00004 0.00024 -3.00136 D89 -3.13366 0.00000 -0.00005 0.00010 0.00005 -3.13362 D90 0.01792 0.00000 0.00006 -0.00004 0.00002 0.01794 D91 0.00724 0.00000 -0.00004 0.00005 0.00001 0.00725 D92 -3.12436 -0.00000 0.00007 -0.00008 -0.00002 -3.12438 D93 3.13512 -0.00000 0.00004 -0.00008 -0.00004 3.13508 D94 -0.00522 -0.00000 0.00002 -0.00007 -0.00005 -0.00526 D95 -0.00579 -0.00000 0.00003 -0.00004 -0.00001 -0.00580 D96 3.13705 -0.00000 0.00001 -0.00002 -0.00001 3.13704 D97 -0.00374 -0.00000 -0.00000 0.00001 0.00001 -0.00373 D98 -3.14052 -0.00000 0.00007 -0.00009 -0.00002 -3.14053 D99 3.12799 0.00000 -0.00011 0.00014 0.00004 3.12803 D100 -0.00879 0.00000 -0.00003 0.00005 0.00001 -0.00878 D101 -0.00129 -0.00000 0.00006 -0.00009 -0.00003 -0.00132 D102 -3.14011 0.00000 0.00000 -0.00001 -0.00000 -3.14011 D103 3.13553 -0.00000 -0.00002 0.00001 -0.00001 3.13552 D104 -0.00329 0.00000 -0.00007 0.00009 0.00002 -0.00327 D105 0.00271 0.00000 -0.00007 0.00011 0.00003 0.00274 D106 -3.14011 0.00000 -0.00004 0.00004 0.00001 -3.14010 D107 3.14153 -0.00000 -0.00002 0.00002 0.00001 3.14153 D108 -0.00129 -0.00000 0.00002 -0.00004 -0.00002 -0.00131 D109 0.00088 -0.00000 0.00003 -0.00004 -0.00001 0.00086 D110 3.14120 -0.00000 0.00004 -0.00006 -0.00001 3.14119 D111 -3.13948 0.00000 -0.00000 0.00002 0.00002 -3.13947 D112 0.00084 0.00000 0.00001 0.00001 0.00002 0.00086 Item Value Threshold Converged? Maximum Force 0.000212 0.000002 NO RMS Force 0.000036 0.000001 NO Maximum Displacement 0.003469 0.000006 NO RMS Displacement 0.000885 0.000004 NO Predicted change in Energy=-8.096574D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.581688 5.332285 7.263043 2 9 0 -1.128829 7.963650 3.823736 3 9 0 3.872223 9.621077 3.825392 4 8 0 3.100855 5.640063 4.899795 5 1 0 3.276183 5.388614 3.971027 6 7 0 5.301380 7.398567 0.962284 7 7 0 4.417567 5.999889 2.489526 8 7 0 4.969303 7.072130 3.097746 9 7 0 2.036584 7.549808 8.474197 10 7 0 -0.331694 9.376479 15.479777 11 6 0 4.638768 6.243613 1.209963 12 6 0 5.487162 7.894635 2.171843 13 6 0 4.925783 7.191680 4.546317 14 6 0 3.518746 6.945744 5.055253 15 6 0 2.405909 8.020098 4.908721 16 6 0 1.046200 7.531458 4.564420 17 6 0 0.100965 8.391257 4.141517 18 6 0 0.336727 9.823192 4.267542 19 6 0 1.625590 10.190964 4.203765 20 6 0 2.653425 9.360684 4.344881 21 6 0 3.042252 7.599228 6.286001 22 6 0 2.259613 6.936803 7.349723 23 6 0 0.955857 5.545547 8.845206 24 6 0 1.298171 6.774034 9.340209 25 6 0 0.947309 7.316560 10.666223 26 6 0 0.335253 6.518434 11.641225 27 6 0 0.002587 7.043847 12.879529 28 6 0 0.285236 8.385587 13.160837 29 6 0 0.901551 9.191405 12.197975 30 6 0 1.228840 8.656107 10.961098 31 6 0 -0.056619 8.934913 14.445594 32 1 0 4.310213 5.564287 0.436984 33 1 0 5.971601 8.826704 2.424145 34 1 0 0.816780 6.478373 4.669535 35 1 0 -0.481146 10.457972 4.602625 36 1 0 3.664170 8.393482 6.687020 37 1 0 0.375032 4.764542 9.313372 38 1 0 0.123003 5.474040 11.438989 39 1 0 -0.470157 6.423282 13.632391 40 1 0 1.118710 10.229520 12.423461 41 1 0 1.706185 9.269986 10.206565 42 1 0 5.294373 8.178870 4.814962 43 1 0 5.571651 6.426589 4.986584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.108799 0.000000 3 F 5.954640 5.268547 0.000000 4 O 2.826223 4.944410 4.194976 0.000000 5 H 3.702952 5.104570 4.276706 0.978047 0.000000 6 N 7.602973 7.060795 3.896079 4.841347 4.146549 7 N 5.592349 6.033157 3.898068 2.769946 1.967551 8 N 5.643819 6.205569 2.868830 2.964674 2.542341 9 N 2.567339 5.640734 5.410278 4.190005 5.146445 10 N 9.355814 11.768381 12.391830 11.733679 12.703195 11 C 6.842225 6.561670 4.339968 4.042810 3.195487 12 C 6.909318 6.819446 2.884935 4.268404 3.795475 13 C 4.692645 6.146249 2.744392 2.421326 2.510614 14 C 3.351086 4.914541 2.965622 1.379711 1.912861 15 C 3.666949 3.697939 2.426276 2.479435 2.925979 16 C 3.522170 2.337981 3.591528 2.812731 3.149082 17 C 4.614518 1.340233 3.979295 4.140459 4.373436 18 C 5.539965 2.408882 3.568765 5.053585 5.328584 19 C 5.741766 3.562607 2.348468 4.834415 5.083423 20 C 5.088447 4.065556 1.350237 3.788290 4.037936 21 C 2.868256 4.857311 3.291097 2.400693 3.209461 22 C 1.744011 4.996853 4.714525 2.896786 3.853036 23 C 1.714755 5.950487 7.093212 4.491794 5.400570 24 C 2.544335 6.143044 6.718973 4.924717 5.887278 25 C 3.990165 7.179742 7.788639 6.379663 7.346175 26 C 4.704150 8.083645 9.122708 7.339412 8.292014 27 C 6.080125 9.172433 10.178094 8.674447 9.634191 28 C 6.766640 9.452992 10.076877 9.149340 10.118311 29 C 6.301504 8.703890 8.894361 8.409067 9.369246 30 C 4.984767 7.548512 7.670524 7.024269 7.983058 31 C 8.200733 10.719928 11.344396 10.580546 11.549907 32 H 7.354846 6.841799 5.303837 4.624389 3.686399 33 H 7.409267 7.288334 2.646112 4.952242 4.634499 34 H 2.936816 2.589753 4.463732 2.443928 2.779236 35 H 6.132355 2.692174 4.500701 6.010931 6.341516 36 H 3.746927 5.599642 3.120767 3.330587 4.068953 37 H 2.445853 6.529317 8.119988 5.260828 6.111202 38 H 4.425650 8.109088 9.445709 7.187226 8.106806 39 H 6.780040 9.950694 11.191934 9.466984 10.413816 40 H 7.129318 9.172833 9.048692 9.033137 9.976608 41 H 4.917856 7.105232 6.747915 6.579001 7.510784 42 H 5.280168 6.502798 2.254268 3.356227 3.545538 43 H 4.722242 6.972174 3.800154 2.594415 2.716233 6 7 8 9 10 6 N 0.000000 7 N 2.251642 0.000000 8 N 2.185643 1.350572 0.000000 9 N 8.192106 6.624772 6.142901 0.000000 10 N 15.697174 14.237397 13.664746 7.617324 0.000000 11 C 1.354369 1.321216 2.087922 7.826021 15.432043 12 C 1.320467 2.198867 1.342382 7.193404 14.599865 13 C 3.609595 2.430852 1.454147 4.889168 12.327001 14 C 4.487230 2.878451 2.439657 3.775032 11.375634 15 C 4.934007 3.739053 3.278607 3.615271 11.003702 16 C 5.576702 4.244643 4.213413 4.033305 11.155614 17 C 6.175539 5.203919 5.150755 4.819416 11.389205 18 C 6.438270 5.867899 5.513395 5.074814 11.241022 19 C 5.640578 5.319667 4.704341 5.037977 11.473570 20 C 4.722661 4.224864 3.486562 4.550936 11.528101 21 C 5.786699 4.343109 3.762489 2.408737 9.953274 22 C 7.089778 5.399637 5.043812 1.299984 8.874947 23 C 9.190088 7.251519 7.174364 2.307093 7.768614 24 C 9.306200 7.567152 7.248063 1.377336 6.864654 25 C 10.636311 8.979682 8.574265 2.458842 5.389751 26 C 11.810032 10.034330 9.735093 3.740097 4.831948 27 C 13.046984 11.337287 10.970522 4.878534 3.509160 28 C 13.226512 11.689508 11.177274 5.072509 2.596142 29 C 12.198915 10.807503 10.190785 4.224887 3.510751 30 C 10.869374 9.433504 8.850556 2.839195 4.834528 31 C 14.590003 13.098865 12.550040 6.477469 1.157662 32 H 2.150101 2.101000 3.128521 8.585364 16.197708 33 H 2.150769 3.226480 2.129993 7.329253 14.508043 34 H 5.890850 4.236396 4.479567 4.136586 11.250748 35 H 7.486632 6.952487 6.590598 5.457605 10.931807 36 H 6.036797 4.890383 4.041315 2.560239 9.708027 37 H 10.047271 8.027019 8.066368 3.350026 7.732657 38 H 11.844017 9.940457 9.778386 4.093970 5.635933 39 H 13.956842 12.175079 11.873815 5.844637 3.486170 40 H 12.524680 11.289610 10.571903 4.860046 3.488900 41 H 10.093780 8.808963 8.124889 2.463590 5.654295 42 H 3.930910 3.305208 2.068665 4.939525 12.117144 43 H 4.148829 2.783753 2.085007 5.091342 12.395904 11 12 13 14 15 11 C 0.000000 12 C 2.090659 0.000000 13 C 3.480297 2.539177 0.000000 14 C 4.066165 3.617888 1.516329 0.000000 15 C 4.671442 4.123149 2.677195 1.553741 0.000000 16 C 5.081089 5.057515 3.894475 2.587945 1.485302 17 C 5.813609 5.756507 4.988158 3.821734 2.457464 18 C 6.377282 5.885428 5.297358 4.361816 2.818471 19 C 5.798592 4.930879 4.472619 3.852340 2.412161 20 C 4.846176 3.860240 3.147819 2.661831 1.475246 21 C 5.491149 4.794908 2.596205 1.472694 1.574472 22 C 6.620992 6.176160 3.877177 2.617266 2.674587 23 C 8.505766 8.401470 6.078693 4.784630 4.870520 24 C 8.805784 8.377879 6.026225 4.829211 4.734748 25 C 10.207788 9.648779 7.300486 6.183266 5.980912 26 C 11.287471 10.867626 8.477260 7.327499 7.202029 27 C 12.582263 12.060636 9.679986 8.578595 8.382291 28 C 12.898243 12.167952 9.857486 8.844728 8.528086 29 C 11.974668 11.101025 8.873624 7.931656 7.534472 30 C 10.608128 9.796129 7.547274 6.561098 6.198489 31 C 14.299360 13.507800 11.218684 10.242974 9.892061 32 H 1.080245 3.134560 4.462506 4.885003 5.445532 33 H 3.150085 1.080319 2.875875 4.059217 4.420169 34 H 5.160557 5.482402 4.172277 2.769086 2.226985 35 H 7.448792 6.935423 6.317176 5.342261 3.791044 36 H 5.964053 4.894790 2.760181 2.186265 2.210200 37 H 9.275362 9.323775 7.023186 5.724697 5.841579 38 H 11.207914 10.977863 8.574724 7.378961 7.371463 39 H 13.433172 12.999950 10.595439 9.473732 9.323304 40 H 12.410512 11.385550 9.261300 8.416284 7.937868 41 H 9.934678 8.985775 6.835464 5.934938 5.488077 42 H 4.143797 2.665340 1.087462 2.175130 2.894343 43 H 3.894434 3.175699 1.093776 2.118646 3.545032 16 17 18 19 20 16 C 0.000000 17 C 1.345946 0.000000 18 C 2.417341 1.456676 0.000000 19 C 2.745676 2.359513 1.341824 0.000000 20 C 2.444880 2.737919 2.363681 1.328806 0.000000 21 C 2.636789 3.725224 4.042284 3.613825 2.649879 22 C 3.095787 4.131317 4.639890 4.570405 3.880639 23 C 4.719865 5.563595 6.295758 6.600864 6.139213 24 C 4.842039 5.574505 5.996140 6.177837 5.786258 25 C 6.106387 6.666563 6.899213 7.105324 6.859202 26 C 7.184208 7.733562 8.080386 8.394538 8.166330 27 C 8.394519 8.841835 9.055537 9.370559 9.232275 28 C 8.672197 9.021204 9.008888 9.234992 9.180426 29 C 7.813291 8.135582 7.975585 8.088927 8.047907 30 C 6.497360 6.917292 6.852857 6.940803 6.804425 31 C 10.041091 10.319612 10.224310 10.454786 10.466615 32 H 5.617763 6.279578 6.971373 6.542322 5.694667 33 H 5.524311 6.132157 6.011897 4.890406 3.871001 34 H 1.082899 2.109578 3.402920 3.828113 3.433131 35 H 3.301323 2.196084 1.088183 2.160722 3.331068 36 H 3.478834 4.379044 4.355436 3.681482 2.728132 37 H 5.537042 6.322677 7.145055 7.557647 7.141533 38 H 7.234982 7.858990 8.389902 8.766733 8.475577 39 H 9.260427 9.709573 9.995542 10.367574 10.229514 40 H 8.309593 8.544332 8.203391 8.235400 8.268839 41 H 5.940696 6.335117 6.119923 6.073575 5.938421 42 H 4.304520 5.241196 5.251830 4.228718 2.931257 43 H 4.677463 5.873880 6.281589 5.509512 4.187689 21 22 23 24 25 21 C 0.000000 22 C 1.477442 0.000000 23 C 3.888468 2.423189 0.000000 24 C 3.612610 2.216507 1.367987 0.000000 25 C 4.863645 3.586856 2.540209 1.475043 0.000000 26 C 6.097081 4.721778 3.024795 2.507432 1.400802 27 C 7.281664 5.973641 4.407879 3.778641 2.421899 28 C 7.448683 6.306044 5.209629 4.268529 2.793610 29 C 6.486067 5.516622 4.953412 3.764016 2.421446 30 C 5.124646 4.130440 3.771883 2.484811 1.400213 31 C 8.829837 7.727145 6.623991 5.706996 4.232090 32 H 6.321369 7.339940 9.052638 9.476461 10.909488 33 H 5.000171 6.450728 8.783718 8.595717 9.770154 34 H 2.970186 3.078203 4.280856 4.704715 6.056390 35 H 4.839474 5.239937 6.648036 6.259558 6.976831 36 H 1.085559 2.129288 4.483688 3.906402 4.937120 37 H 4.930972 3.482281 1.080049 2.211553 2.944572 38 H 6.292196 4.840132 2.725155 2.734206 2.161371 39 H 8.227352 6.869300 5.071595 4.655410 3.406657 40 H 6.948876 6.155199 5.896612 4.634548 3.406259 41 H 4.466244 3.729822 4.035806 2.673354 2.145472 42 H 2.751724 4.144576 6.480739 6.198472 7.340150 43 H 3.075943 4.100529 6.080358 6.110434 7.378001 26 27 28 29 30 26 C 0.000000 27 C 1.385685 0.000000 28 C 2.407900 1.399747 0.000000 29 C 2.788448 2.425832 1.398675 0.000000 30 C 2.414687 2.789885 2.408821 1.386913 0.000000 31 C 3.722556 2.456052 1.438480 2.456760 3.724493 32 H 11.926681 13.249969 13.640257 12.770900 11.393471 33 H 11.047674 12.170570 12.157545 11.016632 9.767418 34 H 6.988414 8.269624 8.719072 8.002821 6.670538 35 H 8.107303 8.966459 8.838841 7.823387 6.826489 36 H 6.256328 7.319555 7.302573 6.216058 4.926210 37 H 2.914896 4.248697 5.284224 5.309923 4.311411 38 H 1.084762 2.133999 3.386471 3.873113 3.402470 39 H 2.149996 1.084154 2.154907 3.406118 3.874004 40 H 3.872707 3.406206 2.153716 1.084290 2.150875 41 H 3.392453 3.873328 3.395435 2.149261 1.083524 42 H 8.599290 9.712287 9.735903 8.650491 7.384531 43 H 8.468326 9.679570 9.929868 9.025420 7.715282 31 32 33 34 35 31 C 0.000000 32 H 15.055614 0.000000 33 H 13.448658 4.165619 0.000000 34 H 10.117744 5.563643 6.093326 0.000000 35 H 9.969151 8.016099 7.003196 4.186442 0.000000 36 H 8.621653 6.890912 4.866623 3.980644 5.078432 37 H 6.627067 9.742459 9.761362 4.969665 7.439040 38 H 4.587982 11.772212 11.256725 6.878627 8.481771 39 H 2.672191 14.060889 13.149048 9.054945 9.890173 40 H 2.673280 13.252386 11.202891 8.618912 7.986063 41 H 4.603164 10.768375 8.885738 6.264411 6.131874 42 H 11.043269 5.193391 2.567944 4.791835 6.212570 43 H 11.289021 4.799339 3.533639 4.765712 7.282570 36 37 38 39 40 36 H 0.000000 37 H 5.557460 0.000000 38 H 6.606377 2.255029 0.000000 39 H 8.319407 4.703158 2.462501 0.000000 40 H 6.538896 6.331801 4.957339 4.298076 0.000000 41 H 4.121792 4.782132 4.293545 4.957466 2.486053 42 H 2.491630 7.489542 8.828188 10.679839 8.917992 43 H 3.224691 6.963358 8.498744 10.547675 9.465628 41 42 43 41 H 0.000000 42 H 6.567725 0.000000 43 H 7.090483 1.782364 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3254857 0.0636683 0.0617291 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.6049454408 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.93D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000024 0.000335 -0.000088 Rot= 1.000000 -0.000004 0.000009 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2659 606. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3005. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3205 3162. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487801 A.U. after 7 cycles NFock= 7 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 -0.000032999 -0.000033356 0.000014673 2 9 0.000060456 0.000023032 0.000012829 3 9 0.000045777 -0.000001860 0.000006399 4 8 0.000019085 -0.000104578 -0.000128321 5 1 -0.000020089 0.000028640 0.000090751 6 7 0.000013572 0.000085172 -0.000019362 7 7 -0.000050513 -0.000067026 0.000012468 8 7 -0.000018242 0.000070454 -0.000011434 9 7 0.000015184 0.000030818 -0.000041413 10 7 -0.000017128 0.000011786 0.000036944 11 6 0.000033525 -0.000011319 0.000071411 12 6 0.000014500 -0.000008127 -0.000086470 13 6 0.000062588 -0.000041716 -0.000011561 14 6 0.000002770 0.000125729 0.000037447 15 6 -0.000015313 -0.000046899 0.000041429 16 6 0.000067317 0.000029777 0.000020773 17 6 -0.000129861 -0.000047808 -0.000065080 18 6 -0.000015296 0.000011058 0.000042551 19 6 0.000046197 0.000003243 -0.000073124 20 6 -0.000074644 0.000002466 0.000038752 21 6 0.000021805 0.000002748 -0.000058929 22 6 0.000009455 0.000062990 0.000023798 23 6 -0.000004580 -0.000053070 -0.000008555 24 6 -0.000023368 -0.000030372 0.000028639 25 6 -0.000007999 -0.000031494 -0.000019361 26 6 -0.000014017 -0.000043729 0.000025629 27 6 -0.000015446 -0.000042805 0.000009058 28 6 -0.000015402 0.000016557 0.000034081 29 6 0.000024369 0.000028113 -0.000041514 30 6 0.000008795 0.000086757 0.000039128 31 6 0.000038173 -0.000037352 -0.000091217 32 1 0.000001142 0.000014304 0.000028756 33 1 -0.000008102 -0.000022777 0.000005355 34 1 0.000003209 0.000011970 0.000017045 35 1 -0.000003750 -0.000019969 0.000012812 36 1 -0.000002103 -0.000022725 -0.000010767 37 1 0.000010757 0.000023442 0.000006623 38 1 0.000005139 0.000020356 0.000010238 39 1 0.000006234 -0.000003314 -0.000013744 40 1 -0.000000940 -0.000008783 -0.000007210 41 1 -0.000010856 -0.000007777 0.000022417 42 1 0.000009253 -0.000023379 0.000001169 43 1 -0.000038653 0.000020823 -0.000003109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129861 RMS 0.000040529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097306 RMS 0.000022110 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= -7.01D-07 DEPred=-8.10D-07 R= 8.66D-01 Trust test= 8.66D-01 RLast= 4.43D-03 DXMaxT set to 1.50D-01 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00349 0.00997 0.01071 0.01097 0.01156 Eigenvalues --- 0.01445 0.01566 0.01585 0.01634 0.01716 Eigenvalues --- 0.01785 0.01808 0.01858 0.01924 0.02078 Eigenvalues --- 0.02091 0.02100 0.02147 0.02151 0.02156 Eigenvalues --- 0.02182 0.02183 0.02206 0.02212 0.02214 Eigenvalues --- 0.02333 0.02365 0.02391 0.02486 0.02510 Eigenvalues --- 0.02552 0.02596 0.02679 0.02745 0.02932 Eigenvalues --- 0.03507 0.04670 0.05678 0.05776 0.07047 Eigenvalues --- 0.07870 0.09150 0.09220 0.11133 0.12685 Eigenvalues --- 0.13648 0.15530 0.15790 0.15987 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16007 0.16155 Eigenvalues --- 0.16389 0.17766 0.17952 0.20482 0.21185 Eigenvalues --- 0.21974 0.22286 0.23000 0.23110 0.23269 Eigenvalues --- 0.23789 0.24233 0.24369 0.24498 0.24642 Eigenvalues --- 0.24956 0.24998 0.25155 0.25916 0.26180 Eigenvalues --- 0.28837 0.30035 0.30358 0.31335 0.33000 Eigenvalues --- 0.33246 0.33415 0.33953 0.34392 0.34938 Eigenvalues --- 0.34990 0.35136 0.35166 0.35250 0.35291 Eigenvalues --- 0.35389 0.35437 0.35541 0.35578 0.35666 Eigenvalues --- 0.35913 0.35945 0.36792 0.39448 0.41574 Eigenvalues --- 0.42184 0.42483 0.42832 0.45716 0.46129 Eigenvalues --- 0.46632 0.47464 0.47872 0.48161 0.49154 Eigenvalues --- 0.49762 0.51621 0.52186 0.52540 0.54485 Eigenvalues --- 0.54967 0.55999 0.57414 0.58634 0.60573 Eigenvalues --- 0.63672 0.64970 1.29811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-8.00823077D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57642 -0.18632 -0.24010 -0.18420 -0.07234 RFO-DIIS coefs: 0.02412 0.08156 0.00086 Iteration 1 RMS(Cart)= 0.00149728 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29570 0.00006 -0.00008 0.00017 0.00009 3.29579 R2 3.24042 -0.00001 0.00008 -0.00008 0.00001 3.24043 R3 2.53267 -0.00007 -0.00027 0.00010 -0.00017 2.53250 R4 2.55158 0.00004 0.00028 -0.00011 0.00016 2.55174 R5 1.84824 -0.00010 0.00067 -0.00057 0.00010 1.84834 R6 2.60728 0.00008 0.00002 0.00008 0.00009 2.60737 R7 2.55939 0.00005 -0.00015 0.00016 0.00000 2.55939 R8 2.49532 -0.00005 -0.00017 0.00004 -0.00013 2.49519 R9 2.55221 0.00000 0.00033 -0.00024 0.00009 2.55231 R10 2.49674 -0.00003 -0.00002 -0.00001 -0.00003 2.49671 R11 2.53673 0.00004 0.00012 -0.00002 0.00010 2.53683 R12 2.74794 -0.00001 -0.00016 0.00012 -0.00004 2.74790 R13 2.45661 -0.00000 -0.00013 0.00008 -0.00005 2.45657 R14 2.60279 0.00006 0.00005 0.00005 0.00010 2.60289 R15 2.18766 0.00004 -0.00005 0.00006 0.00001 2.18767 R16 2.04137 -0.00003 0.00009 -0.00012 -0.00004 2.04133 R17 2.04151 -0.00002 0.00008 -0.00011 -0.00003 2.04148 R18 2.86545 0.00002 0.00010 0.00001 0.00011 2.86556 R19 2.05500 -0.00002 0.00003 -0.00006 -0.00003 2.05497 R20 2.06694 -0.00004 0.00008 -0.00014 -0.00006 2.06688 R21 2.93615 -0.00002 0.00001 0.00004 0.00005 2.93620 R22 2.78299 -0.00000 -0.00013 0.00001 -0.00011 2.78287 R23 2.80681 -0.00004 -0.00015 -0.00005 -0.00020 2.80661 R24 2.78781 -0.00002 -0.00002 -0.00011 -0.00013 2.78768 R25 2.97532 -0.00004 0.00024 -0.00014 0.00009 2.97541 R26 2.54347 0.00003 0.00011 -0.00001 0.00009 2.54356 R27 2.04638 -0.00001 0.00006 -0.00007 -0.00001 2.04637 R28 2.75272 0.00001 -0.00020 0.00006 -0.00014 2.75258 R29 2.53568 0.00005 0.00004 0.00011 0.00015 2.53583 R30 2.05637 -0.00001 0.00012 -0.00008 0.00004 2.05641 R31 2.51108 -0.00001 0.00001 0.00007 0.00008 2.51116 R32 2.79196 0.00003 -0.00003 0.00008 0.00005 2.79201 R33 2.05141 -0.00002 0.00007 -0.00010 -0.00003 2.05138 R34 2.58512 0.00001 -0.00003 0.00004 0.00001 2.58513 R35 2.04100 -0.00002 0.00009 -0.00010 -0.00001 2.04098 R36 2.78743 0.00000 -0.00008 0.00006 -0.00001 2.78741 R37 2.64713 0.00003 -0.00006 0.00009 0.00003 2.64716 R38 2.64602 0.00007 0.00006 0.00008 0.00014 2.64616 R39 2.61857 -0.00003 -0.00011 0.00002 -0.00009 2.61848 R40 2.04990 -0.00002 0.00010 -0.00012 -0.00002 2.04989 R41 2.64514 0.00003 0.00004 0.00003 0.00007 2.64521 R42 2.04875 -0.00001 0.00008 -0.00007 0.00000 2.04876 R43 2.64311 0.00002 0.00002 0.00002 0.00005 2.64316 R44 2.71833 -0.00006 -0.00000 -0.00012 -0.00012 2.71821 R45 2.62089 -0.00005 -0.00010 -0.00003 -0.00013 2.62076 R46 2.04901 -0.00001 0.00009 -0.00008 0.00001 2.04902 R47 2.04756 -0.00002 0.00004 -0.00008 -0.00004 2.04752 A1 1.55238 0.00002 0.00008 -0.00001 0.00007 1.55246 A2 1.87130 -0.00000 -0.00037 0.00014 -0.00023 1.87107 A3 1.79433 -0.00004 0.00063 -0.00059 0.00004 1.79437 A4 1.79394 -0.00006 0.00035 -0.00042 -0.00008 1.79386 A5 1.91073 0.00002 -0.00020 0.00021 0.00001 1.91074 A6 2.09631 -0.00008 -0.00007 -0.00016 -0.00023 2.09609 A7 2.27611 0.00005 0.00027 -0.00005 0.00022 2.27633 A8 1.95008 -0.00000 0.00011 -0.00008 0.00003 1.95011 A9 2.00020 0.00006 -0.00054 0.00059 0.00006 2.00026 A10 2.15822 -0.00002 0.00025 -0.00022 0.00003 2.15824 A11 2.12477 -0.00004 0.00029 -0.00037 -0.00008 2.12469 A12 1.92554 0.00001 -0.00025 0.00022 -0.00002 1.92552 A13 2.21573 0.00001 0.00004 -0.00001 0.00003 2.21575 A14 2.14188 -0.00002 0.00020 -0.00021 -0.00001 2.14187 A15 1.92707 -0.00005 -0.00030 0.00006 -0.00024 1.92683 A16 1.88660 0.00001 0.00009 -0.00000 0.00008 1.88668 A17 1.90265 0.00003 0.00002 0.00012 0.00013 1.90278 A18 1.95934 0.00003 0.00019 0.00003 0.00022 1.95955 A19 1.87484 -0.00001 -0.00008 -0.00013 -0.00021 1.87463 A20 1.91284 -0.00001 0.00008 -0.00007 0.00002 1.91286 A21 1.97874 -0.00004 -0.00032 0.00007 -0.00026 1.97848 A22 2.01175 -0.00000 -0.00013 0.00004 -0.00009 2.01166 A23 1.99994 0.00001 0.00023 -0.00003 0.00020 2.00014 A24 2.11859 0.00003 0.00016 -0.00016 0.00000 2.11859 A25 2.10454 0.00003 0.00019 0.00009 0.00028 2.10481 A26 2.03762 0.00001 -0.00032 0.00010 -0.00022 2.03740 A27 2.14626 -0.00002 0.00015 -0.00018 -0.00003 2.14623 A28 1.94330 0.00000 0.00021 -0.00005 0.00016 1.94346 A29 2.07696 -0.00000 -0.00018 0.00013 -0.00006 2.07690 A30 2.10532 0.00000 0.00005 0.00003 0.00008 2.10540 A31 2.10085 0.00003 -0.00002 0.00011 0.00008 2.10093 A32 2.08446 -0.00002 0.00010 -0.00012 -0.00002 2.08443 A33 2.09779 -0.00001 -0.00008 0.00002 -0.00006 2.09773 A34 2.11192 0.00002 0.00019 -0.00007 0.00011 2.11203 A35 2.07449 0.00001 -0.00005 0.00005 -0.00001 2.07448 A36 2.07957 -0.00004 -0.00012 -0.00002 -0.00015 2.07942 A37 2.00510 0.00001 0.00053 -0.00016 0.00037 2.00547 A38 2.06966 -0.00002 -0.00028 0.00003 -0.00025 2.06941 A39 2.18546 0.00001 -0.00011 0.00006 -0.00005 2.18541 A40 2.17325 -0.00002 -0.00049 0.00004 -0.00045 2.17280 A41 2.06433 -0.00003 -0.00009 -0.00014 -0.00022 2.06411 A42 2.13749 0.00002 -0.00017 0.00007 -0.00010 2.13739 A43 2.06986 0.00001 0.00031 0.00006 0.00038 2.07024 A44 2.18234 0.00002 -0.00010 0.00024 0.00014 2.18249 A45 2.03534 -0.00002 0.00015 -0.00022 -0.00006 2.03528 A46 2.13596 -0.00002 -0.00013 -0.00010 -0.00024 2.13573 A47 1.93811 0.00001 0.00001 -0.00000 0.00000 1.93812 A48 1.94503 -0.00000 0.00004 0.00001 0.00005 1.94508 A49 1.99340 -0.00002 -0.00008 0.00001 -0.00007 1.99333 A50 2.19275 0.00001 -0.00007 0.00005 -0.00002 2.19273 A51 2.09697 0.00001 0.00015 -0.00006 0.00009 2.09706 A52 1.93289 -0.00001 -0.00010 0.00003 -0.00007 1.93282 A53 2.10167 0.00002 0.00025 -0.00006 0.00019 2.10186 A54 2.24862 -0.00002 -0.00015 0.00003 -0.00012 2.24850 A55 1.99593 0.00001 -0.00001 0.00005 0.00004 1.99597 A56 2.07784 0.00001 -0.00002 0.00003 0.00001 2.07785 A57 2.20939 -0.00002 0.00003 -0.00008 -0.00005 2.20934 A58 2.11774 -0.00002 0.00008 -0.00012 -0.00004 2.11770 A59 2.08674 0.00001 -0.00005 0.00006 0.00001 2.08675 A60 2.07870 0.00001 -0.00002 0.00006 0.00003 2.07873 A61 2.10698 -0.00001 0.00002 -0.00004 -0.00002 2.10696 A62 2.09936 0.00001 -0.00011 0.00011 0.00000 2.09936 A63 2.07681 -0.00000 0.00009 -0.00007 0.00002 2.07682 A64 2.08814 -0.00001 0.00011 -0.00012 -0.00001 2.08814 A65 2.10390 -0.00000 0.00006 -0.00006 -0.00001 2.10390 A66 2.09113 0.00002 -0.00017 0.00018 0.00001 2.09114 A67 2.09773 0.00003 -0.00021 0.00024 0.00002 2.09775 A68 2.09158 -0.00001 0.00007 -0.00010 -0.00002 2.09155 A69 2.09388 -0.00002 0.00014 -0.00014 0.00000 2.09388 A70 2.08927 -0.00001 0.00017 -0.00017 0.00001 2.08928 A71 2.09057 0.00001 -0.00019 0.00018 -0.00001 2.09057 A72 2.10334 0.00000 0.00002 -0.00002 -0.00000 2.10334 A73 2.10552 -0.00000 -0.00007 0.00003 -0.00003 2.10549 A74 2.07595 0.00001 -0.00008 0.00010 0.00002 2.07597 A75 2.10172 -0.00001 0.00015 -0.00014 0.00001 2.10173 A76 3.14115 -0.00001 0.00029 -0.00031 -0.00002 3.14113 A77 3.14187 -0.00001 0.00005 -0.00054 -0.00048 3.14139 D1 0.01097 -0.00001 -0.00005 -0.00030 -0.00035 0.01062 D2 3.14049 -0.00001 -0.00008 -0.00029 -0.00036 3.14012 D3 -0.01229 0.00001 0.00009 0.00026 0.00034 -0.01195 D4 3.12511 0.00000 -0.00002 0.00008 0.00005 3.12517 D5 -0.87682 0.00000 -0.00093 0.00031 -0.00062 -0.87744 D6 1.67549 0.00000 -0.00131 0.00019 -0.00112 1.67437 D7 2.89605 -0.00001 -0.00114 0.00011 -0.00102 2.89503 D8 -0.00783 0.00002 -0.00007 0.00049 0.00042 -0.00741 D9 3.13403 -0.00000 0.00011 -0.00014 -0.00003 3.13400 D10 0.00714 -0.00001 -0.00006 -0.00029 -0.00036 0.00678 D11 -3.12509 -0.00001 0.00062 -0.00071 -0.00009 -3.12519 D12 -0.00038 0.00000 -0.00020 0.00026 0.00006 -0.00032 D13 3.13343 0.00001 0.00009 0.00034 0.00043 3.13386 D14 0.00519 -0.00001 0.00017 -0.00047 -0.00031 0.00489 D15 -3.13666 0.00001 -0.00001 0.00015 0.00014 -3.13652 D16 -0.00452 0.00001 0.00018 0.00002 0.00020 -0.00432 D17 3.12818 0.00000 -0.00047 0.00042 -0.00005 3.12813 D18 -3.13727 0.00000 -0.00015 -0.00006 -0.00021 -3.13748 D19 -0.00457 -0.00000 -0.00080 0.00033 -0.00046 -0.00503 D20 -0.85559 0.00001 0.00053 -0.00010 0.00043 -0.85516 D21 -3.00498 -0.00000 0.00043 -0.00017 0.00026 -3.00472 D22 1.20011 -0.00002 0.00027 -0.00016 0.00012 1.20022 D23 2.27637 0.00002 0.00089 -0.00001 0.00088 2.27725 D24 0.12698 0.00000 0.00079 -0.00008 0.00071 0.12769 D25 -1.95112 -0.00001 0.00063 -0.00006 0.00057 -1.95055 D26 -0.00637 0.00001 0.00001 0.00025 0.00026 -0.00611 D27 -3.13661 0.00001 0.00003 0.00024 0.00027 -3.13634 D28 -0.00351 -0.00000 0.00006 -0.00005 0.00001 -0.00350 D29 -3.13769 -0.00000 -0.00007 0.00001 -0.00006 -3.13775 D30 1.19048 -0.00000 0.00052 0.00003 0.00054 1.19103 D31 -1.32160 0.00001 0.00105 0.00008 0.00112 -1.32048 D32 -2.62416 0.00000 0.00074 0.00020 0.00093 -2.62323 D33 -2.98623 -0.00000 0.00054 0.00008 0.00063 -2.98560 D34 0.78487 0.00001 0.00108 0.00013 0.00121 0.78608 D35 -0.51769 0.00000 0.00076 0.00025 0.00101 -0.51667 D36 -0.88223 -0.00000 0.00071 -0.00007 0.00064 -0.88159 D37 2.88886 0.00001 0.00124 -0.00002 0.00122 2.89009 D38 1.58631 0.00000 0.00093 0.00010 0.00103 1.58734 D39 -0.04396 0.00002 0.00045 -0.00019 0.00026 -0.04369 D40 -2.56357 0.00003 0.00031 0.00006 0.00037 -2.56320 D41 2.45714 -0.00001 -0.00015 -0.00023 -0.00038 2.45675 D42 -0.06248 -0.00000 -0.00029 0.00001 -0.00028 -0.06275 D43 0.07339 -0.00001 0.00005 -0.00022 -0.00017 0.07322 D44 2.66169 -0.00001 0.00028 -0.00016 0.00012 2.66181 D45 -2.38758 -0.00000 0.00003 -0.00042 -0.00040 -2.38798 D46 0.20072 0.00000 0.00026 -0.00037 -0.00011 0.20062 D47 -2.89312 0.00002 0.00063 0.00036 0.00099 -2.89213 D48 0.26319 0.00002 0.00104 0.00015 0.00120 0.26439 D49 -0.30400 0.00000 0.00076 0.00009 0.00085 -0.30315 D50 2.85231 0.00000 0.00117 -0.00012 0.00106 2.85336 D51 2.26769 0.00000 0.00091 0.00025 0.00117 2.26886 D52 -0.85919 0.00000 0.00133 0.00005 0.00138 -0.85781 D53 0.10578 -0.00001 -0.00109 -0.00036 -0.00145 0.10433 D54 3.08911 -0.00001 -0.00075 -0.00034 -0.00109 3.08802 D55 -2.44310 -0.00001 -0.00105 -0.00018 -0.00123 -2.44433 D56 0.54024 -0.00001 -0.00072 -0.00016 -0.00088 0.53936 D57 1.27893 -0.00001 -0.00113 -0.00038 -0.00151 1.27742 D58 -2.02092 -0.00001 -0.00079 -0.00036 -0.00115 -2.02207 D59 -0.19090 -0.00001 -0.00025 -0.00028 -0.00053 -0.19143 D60 -2.54811 -0.00000 -0.00017 -0.00018 -0.00034 -2.54845 D61 2.32704 -0.00001 -0.00004 -0.00012 -0.00016 2.32688 D62 -0.03017 -0.00000 0.00005 -0.00002 0.00003 -0.03015 D63 3.13815 0.00000 -0.00024 0.00014 -0.00010 3.13805 D64 -0.20394 -0.00000 -0.00021 -0.00015 -0.00037 -0.20431 D65 -0.01827 0.00000 -0.00066 0.00035 -0.00031 -0.01858 D66 2.92282 -0.00000 -0.00063 0.00005 -0.00058 2.92225 D67 -2.82278 0.00000 -0.00012 -0.00009 -0.00020 -2.82298 D68 0.53540 0.00000 -0.00074 0.00022 -0.00052 0.53488 D69 0.51498 0.00001 -0.00017 0.00021 0.00004 0.51502 D70 -2.41002 0.00000 -0.00080 0.00052 -0.00027 -2.41030 D71 -0.28029 -0.00002 0.00014 -0.00032 -0.00018 -0.28048 D72 2.62821 -0.00002 0.00079 -0.00066 0.00013 2.62834 D73 2.71887 0.00001 0.00068 0.00029 0.00097 2.71984 D74 -0.25747 0.00002 0.00032 0.00029 0.00060 -0.25686 D75 -0.14440 0.00000 0.00105 -0.00003 0.00102 -0.14338 D76 2.98445 0.00000 0.00102 -0.00001 0.00101 2.98546 D77 1.17174 0.00001 0.00090 0.00009 0.00099 1.17273 D78 -1.98259 0.00001 0.00087 0.00010 0.00097 -1.98162 D79 -2.75692 0.00000 0.00080 -0.00002 0.00078 -2.75614 D80 0.37193 0.00000 0.00077 -0.00000 0.00077 0.37270 D81 0.01171 -0.00001 -0.00010 -0.00018 -0.00028 0.01144 D82 -3.13795 -0.00001 0.00003 -0.00024 -0.00020 -3.13816 D83 -3.12524 0.00000 0.00002 0.00002 0.00004 -3.12520 D84 0.00828 0.00000 0.00016 -0.00004 0.00012 0.00840 D85 -3.01050 0.00000 0.00051 0.00006 0.00058 -3.00992 D86 0.13182 0.00000 0.00057 0.00001 0.00057 0.13239 D87 0.13951 0.00000 0.00037 0.00013 0.00050 0.14001 D88 -3.00136 0.00000 0.00042 0.00007 0.00049 -3.00086 D89 -3.13362 0.00000 0.00003 0.00002 0.00005 -3.13356 D90 0.01794 0.00000 0.00005 -0.00001 0.00004 0.01798 D91 0.00725 0.00000 -0.00002 0.00007 0.00005 0.00731 D92 -3.12438 0.00000 -0.00000 0.00005 0.00005 -3.12433 D93 3.13508 -0.00000 -0.00004 -0.00000 -0.00004 3.13504 D94 -0.00526 -0.00000 -0.00005 0.00001 -0.00004 -0.00531 D95 -0.00580 -0.00000 0.00002 -0.00006 -0.00004 -0.00584 D96 3.13704 -0.00000 0.00000 -0.00004 -0.00004 3.13699 D97 -0.00373 -0.00000 0.00002 -0.00005 -0.00002 -0.00375 D98 -3.14053 -0.00000 0.00002 -0.00003 -0.00001 -3.14055 D99 3.12803 -0.00000 0.00001 -0.00002 -0.00002 3.12801 D100 -0.00878 -0.00000 0.00000 -0.00001 -0.00000 -0.00878 D101 -0.00132 -0.00000 -0.00002 0.00001 -0.00002 -0.00134 D102 -3.14011 0.00000 -0.00002 0.00005 0.00003 -3.14008 D103 3.13552 -0.00000 -0.00002 -0.00001 -0.00003 3.13549 D104 -0.00327 0.00000 -0.00002 0.00003 0.00001 -0.00326 D105 0.00274 0.00000 0.00002 0.00001 0.00003 0.00277 D106 -3.14010 0.00000 -0.00002 0.00003 0.00002 -3.14009 D107 3.14153 -0.00000 0.00002 -0.00003 -0.00001 3.14152 D108 -0.00131 -0.00000 -0.00002 -0.00001 -0.00003 -0.00134 D109 0.00086 0.00000 -0.00002 0.00002 -0.00000 0.00086 D110 3.14119 0.00000 -0.00000 0.00000 0.00000 3.14119 D111 -3.13947 0.00000 0.00002 -0.00001 0.00001 -3.13945 D112 0.00086 0.00000 0.00004 -0.00002 0.00002 0.00088 Item Value Threshold Converged? Maximum Force 0.000097 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.008415 0.000006 NO RMS Displacement 0.001497 0.000004 NO Predicted change in Energy=-3.576636D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.582828 5.331623 7.263823 2 9 0 -1.127731 7.963495 3.823844 3 9 0 3.873904 9.620816 3.827520 4 8 0 3.101120 5.639671 4.899561 5 1 0 3.275505 5.389076 3.970330 6 7 0 5.299402 7.399934 0.961779 7 7 0 4.414990 6.001279 2.488737 8 7 0 4.968505 7.072505 3.097241 9 7 0 2.036934 7.549575 8.474419 10 7 0 -0.334021 9.377335 15.478778 11 6 0 4.635772 6.245513 1.209216 12 6 0 5.486821 7.894932 2.171449 13 6 0 4.926326 7.190754 4.545936 14 6 0 3.519397 6.945217 5.055546 15 6 0 2.406754 8.019869 4.909433 16 6 0 1.047079 7.531334 4.565312 17 6 0 0.102012 8.390993 4.141591 18 6 0 0.337982 9.822869 4.267042 19 6 0 1.626879 10.190874 4.203585 20 6 0 2.654466 9.360393 4.345711 21 6 0 3.043371 7.598523 6.286497 22 6 0 2.260474 6.936327 7.350208 23 6 0 0.956904 5.544946 8.845946 24 6 0 1.298621 6.773758 9.340564 25 6 0 0.947303 7.316537 10.666345 26 6 0 0.335976 6.518229 11.641679 27 6 0 0.002811 7.043849 12.879710 28 6 0 0.284235 8.386003 13.160449 29 6 0 0.899863 9.192001 12.197262 30 6 0 1.227653 8.656531 10.960667 31 6 0 -0.058118 8.935508 14.444923 32 1 0 4.305760 5.567112 0.436073 33 1 0 5.972557 8.826246 2.423986 34 1 0 0.817353 6.478417 4.671378 35 1 0 -0.480151 10.457781 4.601306 36 1 0 3.665627 8.392499 6.687502 37 1 0 0.376254 4.763975 9.314372 38 1 0 0.124710 5.473561 11.439875 39 1 0 -0.469372 6.423162 13.632826 40 1 0 1.116071 10.230410 12.422339 41 1 0 1.704459 9.270518 10.205913 42 1 0 5.295947 8.177354 4.815258 43 1 0 5.571770 6.424697 4.985070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.109534 0.000000 3 F 5.954359 5.269069 0.000000 4 O 2.826630 4.943734 4.194757 0.000000 5 H 3.703451 5.102704 4.276225 0.978099 0.000000 6 N 7.603064 7.058120 3.895745 4.841188 4.146214 7 N 5.592051 6.029475 3.896943 2.769312 1.966809 8 N 5.643924 6.203701 2.867987 2.964540 2.542138 9 N 2.567308 5.640416 5.409083 4.190446 5.146711 10 N 9.355618 11.767175 12.390228 11.734145 12.703514 11 C 6.842071 6.557874 4.339197 4.042382 3.194928 12 C 6.909703 6.818168 2.884917 4.268532 3.795419 13 C 4.692787 6.145742 2.743887 2.421215 2.510492 14 C 3.351190 4.914243 2.965224 1.379760 1.912786 15 C 3.667243 3.697874 2.426128 2.479431 2.925357 16 C 3.522459 2.338020 3.591827 2.812329 3.147882 17 C 4.615289 1.340144 3.979734 4.139920 4.371715 18 C 5.540905 2.408737 3.568859 5.053133 5.326875 19 C 5.742762 3.562765 2.348513 4.834378 5.082287 20 C 5.088691 4.065549 1.350323 3.788142 4.037073 21 C 2.868307 4.857567 3.290293 2.400839 3.209388 22 C 1.744059 4.997024 4.713701 2.897183 3.853291 23 C 1.714759 5.951184 7.092687 4.492281 5.401096 24 C 2.544284 6.143034 6.717997 4.925207 5.887684 25 C 3.990104 7.179425 7.787441 6.380173 7.346581 26 C 4.704073 8.083921 9.121627 7.339894 8.292491 27 C 6.079997 9.172382 10.176850 8.674907 9.634617 28 C 6.766519 9.452214 10.075418 9.149833 10.118673 29 C 6.301411 8.702557 8.892772 8.409579 9.369542 30 C 4.984759 7.547342 7.669047 7.024836 7.983406 31 C 8.200542 10.718965 11.342826 10.580985 11.550208 32 H 7.354453 6.836847 5.302917 4.623759 3.685661 33 H 7.409867 7.288212 2.646808 4.952563 4.634588 34 H 2.936300 2.589811 4.464223 2.443594 2.778605 35 H 6.133708 2.691704 4.500784 6.010711 6.339942 36 H 3.746886 5.600077 3.119558 3.330684 4.068877 37 H 2.445976 6.530299 8.119607 5.261396 6.111889 38 H 4.425570 8.110013 9.444794 7.187650 8.107327 39 H 6.779910 9.950990 11.190759 9.467428 10.414282 40 H 7.129254 9.171023 9.046997 9.033686 9.976879 41 H 4.917884 7.103550 6.746340 6.579596 7.511076 42 H 5.280237 6.503251 2.254200 3.356219 3.545501 43 H 4.722201 6.971345 3.799717 2.593779 2.715702 6 7 8 9 10 6 N 0.000000 7 N 2.251670 0.000000 8 N 2.185612 1.350622 0.000000 9 N 8.191816 6.624256 6.142943 0.000000 10 N 15.696778 14.236995 13.664973 7.617295 0.000000 11 C 1.354370 1.321200 2.087886 7.825454 15.431383 12 C 1.320397 2.198957 1.342434 7.193638 14.600162 13 C 3.609587 2.430716 1.454125 4.889818 12.327994 14 C 4.487105 2.877779 2.439482 3.775135 11.375755 15 C 4.933123 3.737310 3.277820 3.614840 11.002983 16 C 5.575390 4.242177 4.212284 4.032526 11.154322 17 C 6.173027 5.200427 5.148964 4.819265 11.388363 18 C 6.435143 5.864206 5.511323 5.075069 11.240690 19 C 5.637914 5.316669 4.702625 5.038316 11.473315 20 C 4.721237 4.222729 3.485381 4.550455 11.527208 21 C 5.786341 4.342293 3.762206 2.408799 9.953340 22 C 7.089573 5.399089 5.043779 1.299959 8.874884 23 C 9.190123 7.251256 7.174537 2.307171 7.768408 24 C 9.306040 7.566771 7.248198 1.377391 6.864532 25 C 10.636086 8.979312 8.574436 2.458891 5.389637 26 C 11.809880 10.034040 9.735244 3.740116 4.831843 27 C 13.046752 11.336957 10.970672 4.878525 3.509098 28 C 13.226177 11.689118 11.177469 5.072518 2.596080 29 C 12.198505 10.807048 10.191001 4.224932 3.510721 30 C 10.869035 9.433085 8.850795 2.839316 4.834430 31 C 14.589591 13.098427 12.550203 6.477420 1.157666 32 H 2.150100 2.100919 3.128459 8.584448 16.196554 33 H 2.150709 3.226552 2.130023 7.329854 14.508764 34 H 5.890593 4.234924 4.479164 4.134959 11.248524 35 H 7.483303 6.948796 6.588639 5.458423 10.931976 36 H 6.036415 4.889693 4.041020 2.560515 9.708431 37 H 10.047461 8.026930 8.066647 3.350067 7.732237 38 H 11.843937 9.940215 9.778472 4.093942 5.635834 39 H 13.956657 12.174798 11.873951 5.844616 3.486115 40 H 12.524228 11.289148 10.572183 4.860137 3.488886 41 H 10.093399 8.808502 8.125175 2.463789 5.654195 42 H 3.931119 3.305161 2.068694 4.940114 12.118050 43 H 4.148752 2.783721 2.085062 5.092737 12.398159 11 12 13 14 15 11 C 0.000000 12 C 2.090636 0.000000 13 C 3.480173 2.539333 0.000000 14 C 4.065727 3.618111 1.516390 0.000000 15 C 4.669954 4.122981 2.677275 1.553769 0.000000 16 C 5.078921 5.057084 3.894217 2.587706 1.485195 17 C 5.810068 5.755320 4.987792 3.821532 2.457469 18 C 6.373287 5.883791 5.297047 4.361653 2.818385 19 C 5.795305 4.929511 4.472614 3.852499 2.412403 20 C 4.844136 3.859692 3.147820 2.661774 1.475177 21 C 5.490462 4.794990 2.596411 1.472634 1.574522 22 C 6.620503 6.176390 3.877556 2.617335 2.674480 23 C 8.505558 8.401875 6.079069 4.784795 4.870672 24 C 8.805365 8.378202 6.026822 4.829351 4.734520 25 C 10.207311 9.649095 7.301223 6.183415 5.980528 26 C 11.287113 10.867924 8.477804 7.327595 7.201818 27 C 12.581817 12.060911 9.680618 8.578674 8.381938 28 C 12.897657 12.168244 9.858370 8.844862 8.527509 29 C 11.973971 11.101329 8.874694 7.931842 7.533729 30 C 10.607502 9.796474 7.548341 6.561337 6.197827 31 C 14.298693 13.508046 11.219572 10.243060 9.891388 32 H 1.080225 3.134514 4.462319 4.884370 5.443637 33 H 3.150054 1.080305 2.876127 4.059725 4.420705 34 H 5.159568 5.482709 4.172148 2.768851 2.226869 35 H 7.444606 6.933770 6.317161 5.342362 3.791119 36 H 5.963417 4.894799 2.760408 2.186158 2.210236 37 H 9.275344 9.324277 7.023559 5.724925 5.841855 38 H 11.207675 10.978114 8.575002 7.378979 7.371437 39 H 13.432802 13.000212 10.595958 9.473783 9.323045 40 H 12.409748 11.385898 9.262574 8.416538 7.937009 41 H 9.933973 8.986163 6.836753 5.935260 5.487262 42 H 4.143837 2.665694 1.087444 2.175322 2.895013 43 H 3.894262 3.175732 1.093745 2.118523 3.545083 16 17 18 19 20 16 C 0.000000 17 C 1.345996 0.000000 18 C 2.417212 1.456602 0.000000 19 C 2.745936 2.359795 1.341905 0.000000 20 C 2.444867 2.737960 2.363509 1.328847 0.000000 21 C 2.636698 3.725617 4.042900 3.614589 2.649921 22 C 3.095482 4.131615 4.640476 4.571078 3.880506 23 C 4.719925 5.564331 6.296829 6.601896 6.139338 24 C 4.841511 5.574643 5.996710 6.178429 5.785979 25 C 6.105628 6.666438 6.899569 7.105695 6.858730 26 C 7.183803 7.733907 8.081208 8.395236 8.166054 27 C 8.393888 8.841910 9.056122 9.371046 9.231836 28 C 8.671145 9.020700 9.008893 9.235023 9.179708 29 C 7.811924 8.134619 7.975092 8.088583 8.046978 30 C 6.496094 6.916457 6.852479 6.940587 6.803592 31 C 10.039914 10.318953 10.224166 10.454672 10.465788 32 H 5.614961 6.275083 6.966424 6.538327 5.692189 33 H 5.524709 6.132121 6.011534 4.890204 3.871442 34 H 1.082894 2.109582 3.402741 3.828381 3.433196 35 H 3.301185 2.195875 1.088204 2.160787 3.330979 36 H 3.478806 4.379614 4.356352 3.682457 2.728232 37 H 5.537315 6.323617 7.146287 7.558799 7.141772 38 H 7.234971 7.859827 8.391156 8.767750 8.475511 39 H 9.259994 9.709912 9.996387 10.368245 10.229184 40 H 8.307987 8.542983 8.202461 8.234707 8.267739 41 H 5.939132 6.333831 6.119031 6.072974 5.937387 42 H 4.304962 5.241797 5.252588 4.229712 2.932145 43 H 4.676930 5.873332 6.281375 5.509716 4.187809 21 22 23 24 25 21 C 0.000000 22 C 1.477468 0.000000 23 C 3.888612 2.423317 0.000000 24 C 3.612715 2.216553 1.367991 0.000000 25 C 4.863752 3.586885 2.540174 1.475035 0.000000 26 C 6.097130 4.721781 3.024724 2.507411 1.400818 27 C 7.281698 5.973608 4.407750 3.778575 2.421860 28 C 7.448769 6.306027 5.209513 4.268469 2.793558 29 C 6.486212 5.516635 4.953341 3.763991 2.421430 30 C 5.124849 4.130525 3.771911 2.484875 1.400288 31 C 8.829874 7.727067 6.623800 5.706872 4.231972 32 H 6.320421 7.339156 9.052143 9.475698 10.908629 33 H 5.000643 6.451280 8.784377 8.596362 9.770818 34 H 2.969580 3.077078 4.279937 4.703206 6.054665 35 H 4.840499 5.241005 6.649665 6.260721 6.977803 36 H 1.085544 2.129336 4.483818 3.906633 4.937426 37 H 4.931146 3.482432 1.080043 2.211487 2.944402 38 H 6.292165 4.840098 2.725089 2.734170 2.161381 39 H 8.227356 6.869257 5.071465 4.655345 3.406625 40 H 6.949091 6.155254 5.896567 4.634555 3.406267 41 H 4.466550 3.729967 4.035869 2.673452 2.145536 42 H 2.752033 4.144902 6.480996 6.198958 7.340772 43 H 3.076423 4.101259 6.080897 6.111626 7.379564 26 27 28 29 30 26 C 0.000000 27 C 1.385639 0.000000 28 C 2.407886 1.399782 0.000000 29 C 2.788493 2.425901 1.398699 0.000000 30 C 2.414788 2.789930 2.408789 1.386846 0.000000 31 C 3.722462 2.456009 1.438414 2.456724 3.724389 32 H 11.925998 13.249160 13.639228 12.769712 11.392381 33 H 11.048251 12.171153 12.158226 11.017392 9.768205 34 H 6.987017 8.268005 8.717076 8.000580 6.668409 35 H 8.108821 8.967728 8.839427 7.823374 6.826607 36 H 6.256464 7.319735 7.302938 6.216600 4.926802 37 H 2.914685 4.248402 5.283924 5.309674 4.311283 38 H 1.084753 2.133960 3.386464 3.873150 3.402561 39 H 2.149951 1.084156 2.154950 3.406188 3.874051 40 H 3.872759 3.406275 2.153740 1.084297 2.150821 41 H 3.392530 3.873351 3.395392 2.149189 1.083502 42 H 8.599652 9.712749 9.736683 8.651534 7.385572 43 H 8.469517 9.681012 9.931846 9.027757 7.717525 31 32 33 34 35 31 C 0.000000 32 H 15.054481 0.000000 33 H 13.449309 4.165569 0.000000 34 H 10.115628 5.562129 6.094194 0.000000 35 H 9.969564 8.010791 7.002862 4.186140 0.000000 36 H 8.621991 6.890061 4.866994 3.980092 5.079870 37 H 6.626682 9.742189 9.762073 4.969031 7.440823 38 H 4.587899 11.771729 11.257178 6.877648 8.483769 39 H 2.672174 14.060192 13.149576 9.053522 9.891745 40 H 2.673263 13.251077 11.203758 8.616500 7.985497 41 H 4.603055 10.767161 8.886643 6.262098 6.131373 42 H 11.044059 5.193371 2.568472 4.792170 6.213649 43 H 11.291086 4.799126 3.533726 4.765057 7.282773 36 37 38 39 40 36 H 0.000000 37 H 5.557572 0.000000 38 H 6.606311 2.254895 0.000000 39 H 8.319498 4.702875 2.462460 0.000000 40 H 6.539611 6.331564 4.957383 4.298145 0.000000 41 H 4.122659 4.782040 4.293617 4.957490 2.485988 42 H 2.491891 7.489763 8.828235 10.680149 8.919309 43 H 3.225507 6.963780 8.499390 10.548890 9.468351 41 42 43 41 H 0.000000 42 H 6.569090 0.000000 43 H 7.093094 1.782335 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3255993 0.0636711 0.0617323 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.6845450764 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.001122 -0.000242 0.000149 Rot= 1.000000 0.000004 0.000016 -0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 2645 2485. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2143 1805. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487834 A.U. after 8 cycles NFock= 8 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 -0.000001254 -0.000056871 0.000004164 2 9 0.000008033 -0.000009028 0.000002883 3 9 -0.000003308 0.000000332 0.000023239 4 8 0.000022681 -0.000073552 -0.000115991 5 1 -0.000025824 0.000024848 0.000122771 6 7 0.000052592 0.000034385 -0.000073365 7 7 0.000026470 -0.000013262 -0.000006092 8 7 0.000002695 0.000031654 -0.000024422 9 7 0.000011813 0.000022269 0.000005132 10 7 0.000000615 0.000005427 0.000037956 11 6 -0.000034419 -0.000001117 0.000047984 12 6 -0.000038359 -0.000015859 0.000007220 13 6 0.000020093 -0.000017259 0.000005849 14 6 0.000020512 0.000071856 0.000005639 15 6 -0.000024256 -0.000025898 0.000066562 16 6 0.000010528 0.000031457 0.000006048 17 6 -0.000024151 -0.000025596 -0.000033585 18 6 -0.000024352 0.000034057 0.000026903 19 6 0.000028960 -0.000022595 -0.000056798 20 6 -0.000014716 0.000029916 0.000003665 21 6 -0.000008728 -0.000007086 -0.000048969 22 6 -0.000012778 0.000028218 0.000020711 23 6 -0.000004994 -0.000003337 -0.000027018 24 6 0.000004523 -0.000011705 0.000012414 25 6 0.000002673 0.000009560 -0.000008061 26 6 0.000001660 -0.000033643 -0.000021508 27 6 -0.000016505 0.000002783 0.000047665 28 6 0.000007516 -0.000022606 -0.000000419 29 6 0.000005696 0.000039477 0.000012895 30 6 -0.000000416 -0.000001934 -0.000004722 31 6 -0.000005512 -0.000009498 -0.000058790 32 1 0.000003406 0.000007614 0.000011525 33 1 -0.000004196 -0.000013205 0.000009986 34 1 0.000004423 0.000006542 0.000003697 35 1 0.000008637 -0.000014820 0.000013736 36 1 -0.000000227 -0.000008896 -0.000009190 37 1 0.000008113 0.000014010 -0.000006089 38 1 0.000005457 0.000015101 0.000008345 39 1 0.000007374 0.000000734 -0.000011501 40 1 -0.000002041 -0.000013733 -0.000005305 41 1 -0.000004324 -0.000003025 0.000008055 42 1 0.000002410 -0.000014414 0.000003828 43 1 -0.000016521 0.000008699 -0.000007045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122771 RMS 0.000027962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127793 RMS 0.000014376 Search for a local minimum. Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -3.29D-07 DEPred=-3.58D-07 R= 9.21D-01 Trust test= 9.21D-01 RLast= 6.54D-03 DXMaxT set to 1.50D-01 ITU= 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00278 0.00935 0.01052 0.01097 0.01161 Eigenvalues --- 0.01445 0.01554 0.01609 0.01632 0.01723 Eigenvalues --- 0.01787 0.01848 0.01856 0.01922 0.02076 Eigenvalues --- 0.02091 0.02101 0.02147 0.02152 0.02182 Eigenvalues --- 0.02182 0.02206 0.02207 0.02213 0.02247 Eigenvalues --- 0.02334 0.02374 0.02391 0.02509 0.02522 Eigenvalues --- 0.02542 0.02585 0.02630 0.02921 0.03100 Eigenvalues --- 0.03523 0.04758 0.05718 0.05850 0.07046 Eigenvalues --- 0.07976 0.09177 0.09318 0.11282 0.12696 Eigenvalues --- 0.13551 0.15605 0.15804 0.15986 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16022 0.16046 Eigenvalues --- 0.16588 0.17754 0.17903 0.20412 0.21145 Eigenvalues --- 0.21995 0.22225 0.22994 0.23051 0.23277 Eigenvalues --- 0.23921 0.24128 0.24337 0.24600 0.24619 Eigenvalues --- 0.24996 0.25000 0.25190 0.25933 0.26427 Eigenvalues --- 0.29588 0.29947 0.30292 0.31463 0.33194 Eigenvalues --- 0.33395 0.33608 0.34321 0.34408 0.34995 Eigenvalues --- 0.35016 0.35147 0.35233 0.35283 0.35381 Eigenvalues --- 0.35437 0.35526 0.35573 0.35610 0.35671 Eigenvalues --- 0.35912 0.35972 0.36629 0.39787 0.41851 Eigenvalues --- 0.42346 0.42491 0.45096 0.45754 0.46021 Eigenvalues --- 0.46541 0.47458 0.47823 0.48591 0.49227 Eigenvalues --- 0.49968 0.51596 0.51935 0.54153 0.54665 Eigenvalues --- 0.55201 0.56011 0.57137 0.59284 0.60805 Eigenvalues --- 0.63823 0.65006 1.29680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.98658661D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16688 0.35992 -0.25377 -0.33370 -0.03423 RFO-DIIS coefs: 0.04545 0.00986 0.03901 0.00057 Iteration 1 RMS(Cart)= 0.00078921 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29579 0.00004 0.00000 0.00010 0.00010 3.29590 R2 3.24043 -0.00001 0.00004 -0.00005 -0.00002 3.24041 R3 2.53250 -0.00001 -0.00023 0.00013 -0.00010 2.53241 R4 2.55174 -0.00001 0.00021 -0.00013 0.00007 2.55181 R5 1.84834 -0.00013 0.00033 -0.00040 -0.00007 1.84827 R6 2.60737 0.00005 0.00009 0.00001 0.00010 2.60747 R7 2.55939 0.00004 -0.00006 0.00010 0.00004 2.55943 R8 2.49519 0.00002 -0.00012 0.00008 -0.00004 2.49515 R9 2.55231 -0.00002 0.00026 -0.00021 0.00005 2.55236 R10 2.49671 -0.00001 -0.00004 0.00001 -0.00003 2.49667 R11 2.53683 -0.00001 0.00010 -0.00006 0.00003 2.53686 R12 2.74790 0.00002 -0.00004 0.00004 0.00000 2.74790 R13 2.45657 0.00001 -0.00009 0.00007 -0.00002 2.45654 R14 2.60289 0.00000 0.00014 -0.00007 0.00006 2.60296 R15 2.18767 0.00004 -0.00002 0.00003 0.00002 2.18769 R16 2.04133 -0.00001 0.00002 -0.00005 -0.00003 2.04130 R17 2.04148 -0.00001 0.00001 -0.00004 -0.00003 2.04145 R18 2.86556 0.00002 0.00015 -0.00007 0.00008 2.86564 R19 2.05497 -0.00001 0.00001 -0.00004 -0.00003 2.05494 R20 2.06688 -0.00002 -0.00002 -0.00004 -0.00005 2.06683 R21 2.93620 0.00001 -0.00016 0.00019 0.00002 2.93622 R22 2.78287 -0.00001 -0.00010 0.00004 -0.00006 2.78281 R23 2.80661 -0.00002 -0.00010 -0.00000 -0.00010 2.80651 R24 2.78768 0.00001 -0.00000 -0.00002 -0.00002 2.78766 R25 2.97541 -0.00003 0.00001 -0.00006 -0.00005 2.97536 R26 2.54356 -0.00000 0.00009 -0.00005 0.00004 2.54361 R27 2.04637 -0.00001 0.00002 -0.00003 -0.00001 2.04636 R28 2.75258 0.00002 -0.00005 0.00002 -0.00003 2.75255 R29 2.53583 0.00002 0.00000 0.00007 0.00007 2.53590 R30 2.05641 -0.00001 0.00006 -0.00006 0.00000 2.05641 R31 2.51116 -0.00001 -0.00005 0.00005 0.00000 2.51116 R32 2.79201 0.00001 -0.00001 0.00004 0.00003 2.79204 R33 2.05138 -0.00001 0.00000 -0.00003 -0.00003 2.05135 R34 2.58513 0.00001 -0.00002 0.00002 0.00001 2.58514 R35 2.04098 -0.00002 0.00003 -0.00006 -0.00003 2.04096 R36 2.78741 0.00000 -0.00004 0.00004 -0.00000 2.78741 R37 2.64716 0.00001 0.00000 0.00003 0.00003 2.64719 R38 2.64616 0.00001 0.00014 -0.00006 0.00008 2.64624 R39 2.61848 0.00002 -0.00012 0.00010 -0.00003 2.61845 R40 2.04989 -0.00002 0.00003 -0.00006 -0.00003 2.04986 R41 2.64521 -0.00000 0.00008 -0.00005 0.00003 2.64524 R42 2.04876 -0.00001 0.00003 -0.00005 -0.00001 2.04874 R43 2.64316 0.00001 0.00004 -0.00001 0.00003 2.64319 R44 2.71821 -0.00002 -0.00010 0.00001 -0.00009 2.71812 R45 2.62076 0.00000 -0.00015 0.00008 -0.00006 2.62070 R46 2.04902 -0.00001 0.00005 -0.00006 -0.00001 2.04901 R47 2.04752 -0.00001 -0.00002 -0.00001 -0.00003 2.04749 A1 1.55246 -0.00002 0.00014 -0.00013 0.00001 1.55247 A2 1.87107 0.00002 -0.00035 0.00029 -0.00006 1.87101 A3 1.79437 -0.00005 0.00041 -0.00043 -0.00001 1.79436 A4 1.79386 -0.00000 0.00023 -0.00024 -0.00001 1.79385 A5 1.91074 -0.00000 -0.00013 0.00012 -0.00002 1.91072 A6 2.09609 -0.00001 -0.00013 -0.00001 -0.00013 2.09596 A7 2.27633 0.00001 0.00026 -0.00011 0.00015 2.27648 A8 1.95011 -0.00002 0.00007 -0.00008 -0.00001 1.95009 A9 2.00026 0.00003 -0.00034 0.00037 0.00003 2.00028 A10 2.15824 -0.00001 0.00020 -0.00017 0.00003 2.15827 A11 2.12469 -0.00002 0.00014 -0.00020 -0.00005 2.12464 A12 1.92552 0.00003 -0.00016 0.00018 0.00002 1.92554 A13 2.21575 -0.00000 0.00008 -0.00003 0.00005 2.21580 A14 2.14187 -0.00003 0.00008 -0.00015 -0.00007 2.14180 A15 1.92683 0.00003 -0.00011 0.00004 -0.00007 1.92676 A16 1.88668 -0.00001 0.00004 0.00003 0.00007 1.88675 A17 1.90278 -0.00000 0.00009 -0.00004 0.00005 1.90283 A18 1.95955 -0.00001 0.00017 -0.00005 0.00012 1.95967 A19 1.87463 -0.00001 -0.00019 0.00003 -0.00015 1.87448 A20 1.91286 0.00000 0.00001 -0.00002 -0.00001 1.91285 A21 1.97848 -0.00001 -0.00017 0.00002 -0.00015 1.97833 A22 2.01166 0.00000 -0.00006 0.00003 -0.00003 2.01164 A23 2.00014 -0.00001 0.00001 0.00002 0.00003 2.00017 A24 2.11859 0.00002 0.00008 0.00000 0.00009 2.11868 A25 2.10481 0.00001 0.00021 -0.00005 0.00017 2.10498 A26 2.03740 0.00001 -0.00017 0.00003 -0.00013 2.03727 A27 2.14623 -0.00000 -0.00001 -0.00003 -0.00004 2.14619 A28 1.94346 -0.00001 0.00012 -0.00006 0.00006 1.94352 A29 2.07690 0.00000 -0.00010 0.00014 0.00004 2.07694 A30 2.10540 0.00000 0.00007 -0.00003 0.00005 2.10544 A31 2.10093 0.00002 0.00008 0.00003 0.00011 2.10103 A32 2.08443 -0.00001 -0.00002 -0.00004 -0.00006 2.08438 A33 2.09773 -0.00001 -0.00006 0.00001 -0.00005 2.09768 A34 2.11203 -0.00000 0.00020 -0.00015 0.00006 2.11209 A35 2.07448 0.00002 -0.00001 0.00005 0.00004 2.07452 A36 2.07942 -0.00002 -0.00018 0.00005 -0.00013 2.07929 A37 2.00547 -0.00001 0.00022 -0.00011 0.00012 2.00558 A38 2.06941 0.00000 -0.00017 0.00006 -0.00011 2.06929 A39 2.18541 0.00001 0.00003 -0.00003 0.00000 2.18541 A40 2.17280 0.00000 -0.00013 -0.00001 -0.00014 2.17266 A41 2.06411 -0.00001 -0.00013 0.00001 -0.00012 2.06399 A42 2.13739 0.00001 0.00004 -0.00005 -0.00001 2.13738 A43 2.07024 0.00000 0.00011 0.00005 0.00017 2.07041 A44 2.18249 0.00000 -0.00012 0.00019 0.00006 2.18255 A45 2.03528 -0.00001 0.00005 -0.00010 -0.00006 2.03522 A46 2.13573 -0.00001 -0.00008 -0.00000 -0.00009 2.13564 A47 1.93812 -0.00000 0.00010 -0.00010 0.00000 1.93812 A48 1.94508 0.00000 0.00007 -0.00005 0.00002 1.94510 A49 1.99333 0.00002 -0.00011 0.00010 -0.00001 1.99332 A50 2.19273 -0.00001 -0.00012 0.00008 -0.00004 2.19269 A51 2.09706 -0.00001 0.00023 -0.00018 0.00005 2.09711 A52 1.93282 0.00002 -0.00014 0.00013 -0.00001 1.93281 A53 2.10186 -0.00001 0.00026 -0.00016 0.00010 2.10196 A54 2.24850 -0.00001 -0.00012 0.00003 -0.00009 2.24841 A55 1.99597 0.00000 0.00004 -0.00002 0.00002 1.99599 A56 2.07785 -0.00000 0.00001 -0.00001 0.00000 2.07786 A57 2.20934 0.00000 -0.00005 0.00003 -0.00003 2.20931 A58 2.11770 -0.00000 -0.00001 -0.00002 -0.00003 2.11767 A59 2.08675 0.00000 -0.00001 0.00002 0.00001 2.08676 A60 2.07873 0.00000 0.00002 -0.00000 0.00002 2.07875 A61 2.10696 -0.00000 -0.00001 -0.00000 -0.00001 2.10695 A62 2.09936 0.00001 -0.00003 0.00004 0.00002 2.09938 A63 2.07682 -0.00000 0.00004 -0.00004 -0.00001 2.07682 A64 2.08814 -0.00001 0.00003 -0.00006 -0.00002 2.08811 A65 2.10390 -0.00000 0.00001 -0.00002 -0.00001 2.10389 A66 2.09114 0.00001 -0.00004 0.00007 0.00003 2.09118 A67 2.09775 0.00002 -0.00005 0.00010 0.00004 2.09780 A68 2.09155 -0.00001 0.00000 -0.00003 -0.00003 2.09153 A69 2.09388 -0.00001 0.00005 -0.00006 -0.00001 2.09386 A70 2.08928 -0.00001 0.00006 -0.00008 -0.00002 2.08926 A71 2.09057 0.00001 -0.00007 0.00008 0.00002 2.09059 A72 2.10334 0.00000 0.00000 0.00000 0.00000 2.10334 A73 2.10549 0.00001 -0.00006 0.00005 -0.00001 2.10548 A74 2.07597 0.00000 0.00000 0.00002 0.00002 2.07599 A75 2.10173 -0.00001 0.00005 -0.00006 -0.00001 2.10172 A76 3.14113 -0.00001 0.00038 -0.00025 0.00013 3.14125 A77 3.14139 0.00002 -0.00002 0.00053 0.00051 3.14190 D1 0.01062 0.00001 0.00011 0.00008 0.00019 0.01081 D2 3.14012 0.00001 -0.00011 0.00017 0.00006 3.14018 D3 -0.01195 -0.00001 -0.00007 -0.00012 -0.00019 -0.01213 D4 3.12517 -0.00000 -0.00005 -0.00009 -0.00014 3.12503 D5 -0.87744 -0.00000 -0.00045 0.00012 -0.00034 -0.87778 D6 1.67437 0.00001 -0.00065 0.00021 -0.00044 1.67393 D7 2.89503 -0.00001 -0.00060 0.00014 -0.00046 2.89457 D8 -0.00741 -0.00001 -0.00007 -0.00007 -0.00014 -0.00755 D9 3.13400 -0.00000 0.00002 -0.00004 -0.00001 3.13399 D10 0.00678 0.00001 0.00003 0.00002 0.00006 0.00684 D11 -3.12519 -0.00000 0.00018 -0.00023 -0.00005 -3.12524 D12 -0.00032 -0.00001 -0.00006 -0.00007 -0.00012 -0.00044 D13 3.13386 -0.00000 0.00029 -0.00009 0.00020 3.13406 D14 0.00489 0.00001 0.00008 0.00009 0.00017 0.00505 D15 -3.13652 -0.00000 -0.00001 0.00005 0.00004 -3.13648 D16 -0.00432 -0.00000 0.00001 0.00003 0.00004 -0.00428 D17 3.12813 0.00001 -0.00012 0.00027 0.00015 3.12828 D18 -3.13748 -0.00001 -0.00038 0.00006 -0.00032 -3.13780 D19 -0.00503 0.00000 -0.00051 0.00030 -0.00021 -0.00525 D20 -0.85516 -0.00001 -0.00007 -0.00003 -0.00011 -0.85527 D21 -3.00472 -0.00001 -0.00023 -0.00002 -0.00025 -3.00497 D22 1.20022 -0.00001 -0.00031 0.00001 -0.00030 1.19992 D23 2.27725 0.00000 0.00035 -0.00006 0.00029 2.27754 D24 0.12769 -0.00000 0.00019 -0.00005 0.00014 0.12783 D25 -1.95055 0.00000 0.00011 -0.00002 0.00009 -1.95046 D26 -0.00611 -0.00001 -0.00011 -0.00003 -0.00013 -0.00625 D27 -3.13634 -0.00000 0.00010 -0.00011 -0.00001 -3.13635 D28 -0.00350 -0.00000 0.00005 -0.00007 -0.00002 -0.00352 D29 -3.13775 0.00000 -0.00002 0.00010 0.00008 -3.13767 D30 1.19103 0.00001 0.00038 0.00009 0.00047 1.19150 D31 -1.32048 0.00000 0.00066 -0.00002 0.00063 -1.31985 D32 -2.62323 0.00000 0.00044 0.00009 0.00054 -2.62269 D33 -2.98560 0.00001 0.00046 0.00012 0.00059 -2.98502 D34 0.78608 0.00000 0.00074 0.00001 0.00075 0.78682 D35 -0.51667 0.00001 0.00052 0.00013 0.00065 -0.51602 D36 -0.88159 0.00000 0.00045 0.00009 0.00054 -0.88105 D37 2.89009 -0.00000 0.00072 -0.00002 0.00071 2.89079 D38 1.58734 -0.00000 0.00051 0.00010 0.00061 1.58795 D39 -0.04369 -0.00001 0.00008 -0.00017 -0.00008 -0.04378 D40 -2.56320 -0.00000 0.00015 -0.00004 0.00011 -2.56310 D41 2.45675 -0.00001 -0.00023 -0.00006 -0.00029 2.45646 D42 -0.06275 0.00000 -0.00017 0.00007 -0.00010 -0.06285 D43 0.07322 -0.00000 -0.00004 -0.00003 -0.00007 0.07316 D44 2.66181 -0.00000 -0.00003 0.00003 0.00000 2.66182 D45 -2.38798 0.00001 -0.00004 -0.00003 -0.00007 -2.38804 D46 0.20062 0.00000 -0.00003 0.00003 0.00000 0.20062 D47 -2.89213 0.00001 0.00056 0.00013 0.00070 -2.89143 D48 0.26439 0.00001 0.00080 -0.00009 0.00071 0.26510 D49 -0.30315 0.00000 0.00047 0.00003 0.00050 -0.30265 D50 2.85336 -0.00000 0.00071 -0.00020 0.00052 2.85388 D51 2.26886 0.00000 0.00067 0.00009 0.00075 2.26961 D52 -0.85781 0.00000 0.00090 -0.00013 0.00077 -0.85704 D53 0.10433 -0.00001 -0.00092 -0.00016 -0.00108 0.10326 D54 3.08802 -0.00001 -0.00073 -0.00010 -0.00083 3.08719 D55 -2.44433 -0.00001 -0.00077 -0.00006 -0.00084 -2.44517 D56 0.53936 -0.00001 -0.00059 -0.00001 -0.00059 0.53877 D57 1.27742 -0.00001 -0.00090 -0.00019 -0.00109 1.27633 D58 -2.02207 -0.00001 -0.00072 -0.00013 -0.00085 -2.02292 D59 -0.19143 -0.00000 -0.00002 -0.00030 -0.00032 -0.19175 D60 -2.54845 0.00000 -0.00016 -0.00010 -0.00026 -2.54871 D61 2.32688 -0.00000 0.00020 -0.00024 -0.00004 2.32684 D62 -0.03015 0.00000 0.00006 -0.00004 0.00002 -0.03013 D63 3.13805 0.00000 -0.00028 0.00019 -0.00009 3.13796 D64 -0.20431 -0.00000 -0.00019 -0.00010 -0.00028 -0.20459 D65 -0.01858 0.00000 -0.00052 0.00042 -0.00010 -0.01868 D66 2.92225 -0.00000 -0.00042 0.00013 -0.00030 2.92195 D67 -2.82298 0.00000 0.00018 -0.00018 -0.00000 -2.82299 D68 0.53488 0.00000 -0.00020 0.00017 -0.00004 0.53485 D69 0.51502 0.00001 0.00006 0.00012 0.00019 0.51521 D70 -2.41030 0.00001 -0.00032 0.00047 0.00015 -2.41014 D71 -0.28048 -0.00002 -0.00024 -0.00011 -0.00035 -0.28082 D72 2.62834 -0.00002 0.00014 -0.00047 -0.00033 2.62801 D73 2.71984 0.00001 0.00067 0.00012 0.00080 2.72063 D74 -0.25686 0.00001 0.00050 0.00005 0.00055 -0.25631 D75 -0.14338 -0.00000 0.00067 -0.00001 0.00066 -0.14272 D76 2.98546 -0.00000 0.00044 0.00008 0.00052 2.98598 D77 1.17273 0.00001 0.00050 0.00019 0.00068 1.17341 D78 -1.98162 0.00001 0.00027 0.00028 0.00055 -1.98107 D79 -2.75614 0.00001 0.00066 -0.00004 0.00062 -2.75553 D80 0.37270 0.00000 0.00043 0.00005 0.00048 0.37318 D81 0.01144 0.00001 0.00003 0.00013 0.00016 0.01159 D82 -3.13816 0.00000 0.00010 -0.00005 0.00005 -3.13810 D83 -3.12520 0.00000 -0.00000 0.00011 0.00010 -3.12509 D84 0.00840 -0.00000 0.00007 -0.00007 -0.00000 0.00839 D85 -3.00992 0.00000 0.00031 -0.00002 0.00029 -3.00964 D86 0.13239 0.00000 0.00035 -0.00007 0.00028 0.13268 D87 0.14001 0.00000 0.00023 0.00016 0.00040 0.14040 D88 -3.00086 0.00000 0.00027 0.00012 0.00039 -3.00047 D89 -3.13356 0.00000 0.00005 -0.00002 0.00003 -3.13353 D90 0.01798 0.00000 0.00002 0.00001 0.00003 0.01802 D91 0.00731 0.00000 0.00000 0.00003 0.00004 0.00735 D92 -3.12433 0.00000 -0.00002 0.00006 0.00004 -3.12429 D93 3.13504 -0.00000 -0.00005 0.00002 -0.00003 3.13502 D94 -0.00531 -0.00000 -0.00005 0.00003 -0.00003 -0.00533 D95 -0.00584 -0.00000 -0.00000 -0.00003 -0.00003 -0.00588 D96 3.13699 -0.00000 -0.00001 -0.00002 -0.00003 3.13696 D97 -0.00375 -0.00000 0.00002 -0.00003 -0.00001 -0.00377 D98 -3.14055 -0.00000 -0.00001 -0.00000 -0.00001 -3.14056 D99 3.12801 -0.00000 0.00004 -0.00005 -0.00001 3.12800 D100 -0.00878 -0.00000 0.00002 -0.00003 -0.00001 -0.00879 D101 -0.00134 -0.00000 -0.00004 0.00002 -0.00002 -0.00136 D102 -3.14008 -0.00000 -0.00001 -0.00001 -0.00002 -3.14010 D103 3.13549 -0.00000 -0.00001 -0.00001 -0.00002 3.13547 D104 -0.00326 -0.00000 0.00002 -0.00003 -0.00002 -0.00328 D105 0.00277 0.00000 0.00004 -0.00001 0.00003 0.00280 D106 -3.14009 0.00000 0.00000 0.00001 0.00002 -3.14007 D107 3.14152 0.00000 0.00001 0.00001 0.00002 3.14154 D108 -0.00134 0.00000 -0.00002 0.00004 0.00001 -0.00133 D109 0.00086 0.00000 -0.00002 0.00002 0.00000 0.00086 D110 3.14119 0.00000 -0.00001 0.00001 -0.00000 3.14119 D111 -3.13945 0.00000 0.00002 -0.00001 0.00001 -3.13944 D112 0.00088 0.00000 0.00002 -0.00002 0.00001 0.00088 Item Value Threshold Converged? Maximum Force 0.000128 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.003989 0.000006 NO RMS Displacement 0.000789 0.000004 NO Predicted change in Energy=-1.540512D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.583782 5.331134 7.264379 2 9 0 -1.127168 7.963317 3.823792 3 9 0 3.874809 9.620813 3.828940 4 8 0 3.101164 5.639458 4.899541 5 1 0 3.274997 5.389179 3.970160 6 7 0 5.298506 7.400688 0.961414 7 7 0 4.413843 6.001941 2.488173 8 7 0 4.968053 7.072730 3.096876 9 7 0 2.037309 7.549431 8.474622 10 7 0 -0.334883 9.377803 15.478334 11 6 0 4.634276 6.246551 1.208682 12 6 0 5.486527 7.895185 2.171172 13 6 0 4.926569 7.190189 4.545656 14 6 0 3.519684 6.944967 5.055669 15 6 0 2.407145 8.019790 4.909904 16 6 0 1.047493 7.531321 4.565834 17 6 0 0.102502 8.390835 4.141578 18 6 0 0.338544 9.822708 4.266770 19 6 0 1.627463 10.190779 4.203406 20 6 0 2.654961 9.360301 4.346220 21 6 0 3.043973 7.598177 6.286755 22 6 0 2.261055 6.936067 7.350529 23 6 0 0.957458 5.544678 8.846304 24 6 0 1.298981 6.773601 9.340797 25 6 0 0.947341 7.316529 10.666429 26 6 0 0.336306 6.518136 11.641897 27 6 0 0.002793 7.043878 12.879766 28 6 0 0.283586 8.386245 13.160199 29 6 0 0.898953 9.192336 12.196899 30 6 0 1.227085 8.656753 10.960481 31 6 0 -0.059146 8.935863 14.444473 32 1 0 4.303649 5.568573 0.435452 33 1 0 5.972887 8.826098 2.423925 34 1 0 0.817651 6.478483 4.672378 35 1 0 -0.479672 10.457644 4.600793 36 1 0 3.666456 8.391979 6.687714 37 1 0 0.376778 4.763799 9.314814 38 1 0 0.125554 5.473336 11.440325 39 1 0 -0.469164 6.423139 13.632970 40 1 0 1.114671 10.230887 12.421765 41 1 0 1.703681 9.270783 10.205654 42 1 0 5.296868 8.176391 4.815440 43 1 0 5.571683 6.423509 4.984117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.110311 0.000000 3 F 5.954191 5.269449 0.000000 4 O 2.826653 4.943313 4.194747 0.000000 5 H 3.703438 5.101634 4.276266 0.978063 0.000000 6 N 7.603262 7.056845 3.895970 4.841394 4.146482 7 N 5.592081 6.027743 3.896723 2.769335 1.966910 8 N 5.643981 6.202683 2.867722 2.964649 2.542323 9 N 2.567337 5.640517 5.408271 4.190583 5.146721 10 N 9.355526 11.766768 12.389065 11.734244 12.703481 11 C 6.842146 6.555938 4.339146 4.042454 3.195072 12 C 6.909886 6.817386 2.885069 4.268753 3.795693 13 C 4.692735 6.145449 2.743687 2.421178 2.510483 14 C 3.351204 4.914041 2.964984 1.379815 1.912768 15 C 3.667472 3.697864 2.426066 2.479466 2.925133 16 C 3.522864 2.338033 3.592034 2.812129 3.147280 17 C 4.616042 1.340093 3.980061 4.139631 4.370817 18 C 5.541706 2.408708 3.568981 5.052924 5.326059 19 C 5.743484 3.562819 2.348542 4.834348 5.081745 20 C 5.088935 4.065586 1.350361 3.788131 4.036791 21 C 2.868342 4.857770 3.289712 2.400877 3.209308 22 C 1.744113 4.997316 4.713137 2.897295 3.853289 23 C 1.714751 5.951564 7.092232 4.492371 5.401107 24 C 2.544275 6.143205 6.717297 4.925331 5.887699 25 C 3.990087 7.179388 7.786594 6.380322 7.346610 26 C 4.704023 8.084124 9.120850 7.340018 8.292526 27 C 6.079934 9.172396 10.175979 8.675038 9.634647 28 C 6.766454 9.451856 10.074395 9.149975 10.118683 29 C 6.301399 8.701987 8.891684 8.409762 9.369569 30 C 4.984792 7.546900 7.668034 7.025043 7.983457 31 C 8.200429 10.718460 11.341724 10.581095 11.550182 32 H 7.354474 6.834429 5.302859 4.623753 3.685711 33 H 7.410061 7.287990 2.647182 4.952791 4.634853 34 H 2.936296 2.589817 4.464509 2.443357 2.778172 35 H 6.134626 2.691588 4.500838 6.010536 6.339130 36 H 3.746844 5.600413 3.118659 3.330688 4.068801 37 H 2.446020 6.530704 8.119213 5.261529 6.111964 38 H 4.425515 8.110543 9.444134 7.187747 8.107370 39 H 6.779825 9.951136 11.189917 9.467533 10.414304 40 H 7.129255 9.170215 9.045838 9.033893 9.976912 41 H 4.917958 7.102910 6.745280 6.579841 7.511143 42 H 5.280132 6.503615 2.254283 3.356221 3.545562 43 H 4.721888 6.970794 3.799549 2.593329 2.715275 6 7 8 9 10 6 N 0.000000 7 N 2.251692 0.000000 8 N 2.185625 1.350651 0.000000 9 N 8.191815 6.624214 6.143017 0.000000 10 N 15.696657 14.236963 13.665101 7.617232 0.000000 11 C 1.354391 1.321182 2.087883 7.825319 15.431145 12 C 1.320377 2.198980 1.342451 7.193756 14.600257 13 C 3.609632 2.430650 1.454126 4.890159 12.328502 14 C 4.487184 2.877648 2.439460 3.775189 11.375777 15 C 4.932934 3.736755 3.277537 3.614586 11.002483 16 C 5.574947 4.241226 4.211762 4.032206 11.153614 17 C 6.171896 5.198868 5.148047 4.819409 11.388039 18 C 6.433723 5.862570 5.510299 5.075392 11.240578 19 C 5.636637 5.315289 4.701721 5.038649 11.473262 20 C 4.720735 4.221918 3.484859 4.550214 11.526640 21 C 5.786293 4.342090 3.762115 2.408840 9.953334 22 C 7.089625 5.399036 5.043816 1.299948 8.874806 23 C 9.190265 7.251312 7.174659 2.307219 7.768321 24 C 9.306100 7.566788 7.248318 1.377425 6.864455 25 C 10.636120 8.979346 8.574596 2.458921 5.389562 26 C 11.809955 10.034113 9.735401 3.740135 4.831816 27 C 13.046801 11.337028 10.970851 4.878538 3.509101 28 C 13.226152 11.689143 11.177657 5.072517 2.596044 29 C 12.198451 10.807055 10.191208 4.224966 3.510636 30 C 10.869017 9.433105 8.851003 2.839387 4.834320 31 C 14.589520 13.098421 12.550377 6.477379 1.157674 32 H 2.150121 2.100860 3.128434 8.584192 16.196126 33 H 2.150703 3.226547 2.129989 7.330047 14.508961 34 H 5.890652 4.234435 4.478970 4.134193 11.247358 35 H 7.481805 6.947154 6.587649 5.458887 10.931968 36 H 6.036287 4.889479 4.040877 2.560673 9.708634 37 H 10.047681 8.027074 8.066829 3.350080 7.732041 38 H 11.844058 9.940316 9.778599 4.093944 5.635812 39 H 13.956718 12.174879 11.874114 5.844613 3.486178 40 H 12.524143 11.289144 10.572420 4.860185 3.488778 41 H 10.093365 8.808509 8.125410 2.463906 5.654056 42 H 3.931315 3.305168 2.068731 4.940386 12.118470 43 H 4.148692 2.783532 2.085075 5.093440 12.399353 11 12 13 14 15 11 C 0.000000 12 C 2.090625 0.000000 13 C 3.480127 2.539438 0.000000 14 C 4.065638 3.618246 1.516434 0.000000 15 C 4.669426 4.122956 2.677389 1.553781 0.000000 16 C 5.078004 5.056859 3.894100 2.587563 1.485140 17 C 5.808339 5.754640 4.987629 3.821417 2.457514 18 C 6.371351 5.882908 5.296972 4.361583 2.818376 19 C 5.793637 4.928701 4.472670 3.852551 2.412516 20 C 4.843272 3.859426 3.147915 2.661748 1.475168 21 C 5.490245 4.795029 2.596545 1.472602 1.574493 22 C 6.620415 6.176513 3.877738 2.617366 2.674407 23 C 8.505580 8.402067 6.079237 4.784843 4.870628 24 C 8.805297 8.378365 6.027131 4.829410 4.734324 25 C 10.207219 9.649271 7.301649 6.183496 5.980233 26 C 11.287084 10.868102 8.478136 7.327651 7.201602 27 C 12.581755 12.061096 9.681031 8.578741 8.381648 28 C 12.897502 12.168419 9.858914 8.844942 8.527084 29 C 11.973771 11.101515 8.875348 7.931964 7.533247 30 C 10.607338 9.796672 7.548972 6.561480 6.197399 31 C 14.298489 13.508198 11.220129 10.243111 9.890894 32 H 1.080209 3.134493 4.462224 4.884206 5.442969 33 H 3.150041 1.080291 2.876234 4.059918 4.420943 34 H 5.159225 5.482834 4.172024 2.768664 2.226777 35 H 7.442593 6.932877 6.317178 5.342346 3.791093 36 H 5.963164 4.894753 2.760542 2.186081 2.210203 37 H 9.275464 9.324523 7.023733 5.725004 5.841841 38 H 11.207719 10.978278 8.575184 7.379001 7.371329 39 H 13.432767 13.000384 10.596300 9.473822 9.322786 40 H 12.409504 11.386100 9.263342 8.416693 7.936466 41 H 9.933775 8.986384 6.837504 5.935455 5.486785 42 H 4.143913 2.665933 1.087428 2.175430 2.895505 43 H 3.894093 3.175806 1.093718 2.118428 3.545127 16 17 18 19 20 16 C 0.000000 17 C 1.346018 0.000000 18 C 2.417127 1.456588 0.000000 19 C 2.745986 2.359899 1.341940 0.000000 20 C 2.444863 2.738026 2.363455 1.328849 0.000000 21 C 2.636659 3.725901 4.043294 3.615029 2.649923 22 C 3.095413 4.131956 4.640938 4.571540 3.880457 23 C 4.719881 5.564710 6.297358 6.602399 6.139320 24 C 4.841245 5.574843 5.997102 6.178818 5.785801 25 C 6.105196 6.666450 6.899797 7.105952 6.858426 26 C 7.183522 7.734109 8.081627 8.395626 8.165841 27 C 8.393477 8.841954 9.056396 9.371327 9.231534 28 C 8.670498 9.020439 9.008857 9.235069 9.179238 29 C 7.811157 8.134182 7.974858 8.088483 8.046423 30 C 6.495411 6.916129 6.852352 6.940577 6.803106 31 C 10.039168 10.318567 10.224005 10.454613 10.465239 32 H 5.613821 6.272971 6.964102 6.536377 5.691176 33 H 5.524829 6.131982 6.011250 4.889950 3.871592 34 H 1.082887 2.109567 3.402631 3.828429 3.433214 35 H 3.301033 2.195793 1.088206 2.160822 3.330899 36 H 3.478803 4.380019 4.356943 3.683064 2.728253 37 H 5.537314 6.324000 7.146801 7.559287 7.141770 38 H 7.234908 7.860282 8.391799 8.768296 8.475419 39 H 9.259658 9.710054 9.996757 10.368590 10.228920 40 H 8.307094 8.542351 8.202007 8.234439 8.267093 41 H 5.938340 6.333332 6.118706 6.072824 5.936827 42 H 4.305300 5.242281 5.253225 4.230470 2.932829 43 H 4.676592 5.873005 6.281312 5.509874 4.187951 21 22 23 24 25 21 C 0.000000 22 C 1.477486 0.000000 23 C 3.888662 2.423359 0.000000 24 C 3.612768 2.216562 1.367995 0.000000 25 C 4.863818 3.586891 2.540159 1.475033 0.000000 26 C 6.097170 4.721775 3.024696 2.507402 1.400833 27 C 7.281745 5.973594 4.407697 3.778552 2.421853 28 C 7.448826 6.306002 5.209442 4.268428 2.793519 29 C 6.486313 5.516645 4.953313 3.763990 2.421432 30 C 5.124976 4.130570 3.771929 2.484917 1.400330 31 C 8.829899 7.727002 6.623678 5.706785 4.231888 32 H 6.320113 7.338972 9.052072 9.475510 10.908393 33 H 5.000779 6.451461 8.784600 8.596584 9.771069 34 H 2.969248 3.076571 4.279392 4.702436 6.053741 35 H 4.840981 5.241578 6.650334 6.261263 6.978174 36 H 1.085529 2.129356 4.483894 3.906780 4.937646 37 H 4.931203 3.482479 1.080029 2.211433 2.944288 38 H 6.292170 4.840081 2.725087 2.734162 2.161391 39 H 8.227376 6.869226 5.071402 4.655311 3.406611 40 H 6.949224 6.155280 5.896540 4.634562 3.406272 41 H 4.466739 3.730054 4.035906 2.673514 2.145570 42 H 2.752206 4.145026 6.481069 6.199175 7.341104 43 H 3.076691 4.101571 6.081111 6.112218 7.380426 26 27 28 29 30 26 C 0.000000 27 C 1.385625 0.000000 28 C 2.407873 1.399799 0.000000 29 C 2.788538 2.425960 1.398716 0.000000 30 C 2.414850 2.789966 2.408759 1.386812 0.000000 31 C 3.722395 2.455963 1.438369 2.456689 3.724311 32 H 11.925849 13.248956 13.638891 12.769309 11.392030 33 H 11.048472 12.171399 12.158503 11.017711 9.768527 34 H 6.986233 8.267096 8.715955 7.999376 6.667289 35 H 8.109420 8.968164 8.839496 7.823199 6.826556 36 H 6.256605 7.319926 7.303212 6.216974 4.927188 37 H 2.914557 4.248235 5.283727 5.309521 4.311187 38 H 1.084737 2.133931 3.386440 3.873178 3.402612 39 H 2.149926 1.084148 2.154978 3.406244 3.874080 40 H 3.872799 3.406328 2.153763 1.084292 2.150787 41 H 3.392576 3.873371 3.395351 2.149139 1.083485 42 H 8.599854 9.713041 9.737147 8.652152 7.386164 43 H 8.470192 9.681873 9.933006 9.029121 7.718798 31 32 33 34 35 31 C 0.000000 32 H 15.054079 0.000000 33 H 13.449574 4.165554 0.000000 34 H 10.114412 5.561624 6.094529 0.000000 35 H 9.969489 8.008323 7.002586 4.185916 0.000000 36 H 8.622252 6.889732 4.867030 3.979790 5.080609 37 H 6.626428 9.742230 9.762329 4.968574 7.441463 38 H 4.587822 11.771694 11.257344 6.877095 8.484623 39 H 2.672159 14.060032 13.149788 9.052689 9.892299 40 H 2.673254 13.250602 11.204129 8.615204 7.985045 41 H 4.602968 10.766756 8.887023 6.260921 6.131079 42 H 11.044544 5.193408 2.568748 4.792362 6.214387 43 H 11.292320 4.798873 3.533834 4.764559 7.282862 36 37 38 39 40 36 H 0.000000 37 H 5.557637 0.000000 38 H 6.606344 2.254851 0.000000 39 H 8.319632 4.702712 2.462419 0.000000 40 H 6.540071 6.331404 4.957406 4.298198 0.000000 41 H 4.123189 4.781963 4.293659 4.957502 2.485936 42 H 2.492013 7.489822 8.828256 10.680349 8.920084 43 H 3.225989 6.963951 8.499751 10.549621 9.469936 41 42 43 41 H 0.000000 42 H 6.569863 0.000000 43 H 7.094565 1.782293 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256482 0.0636722 0.0617333 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7048827226 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000926 -0.000291 0.000190 Rot= 1.000000 0.000005 0.000007 -0.000022 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1930 39. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 433. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2137 1820. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487849 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010371 -0.000038450 -0.000012283 2 9 -0.000021087 -0.000024907 -0.000002864 3 9 -0.000023211 -0.000002777 0.000025869 4 8 0.000023438 -0.000030718 -0.000078893 5 1 -0.000019532 0.000014573 0.000093301 6 7 0.000025675 0.000025595 -0.000080659 7 7 0.000021490 0.000019785 0.000000911 8 7 0.000010111 -0.000005791 -0.000031070 9 7 -0.000005607 0.000011733 0.000017279 10 7 -0.000013853 -0.000001258 0.000015921 11 6 -0.000011345 -0.000004549 0.000041568 12 6 -0.000035609 -0.000025374 0.000044709 13 6 -0.000013897 -0.000002627 0.000005896 14 6 0.000035827 0.000028011 -0.000012769 15 6 -0.000034497 -0.000004709 0.000065075 16 6 -0.000016447 0.000020470 -0.000002757 17 6 0.000033117 0.000001173 -0.000010216 18 6 -0.000020660 0.000020402 0.000011895 19 6 0.000012338 -0.000019598 -0.000038680 20 6 0.000020369 0.000032088 -0.000011340 21 6 -0.000017264 -0.000015053 -0.000029599 22 6 -0.000002452 -0.000003719 0.000022046 23 6 0.000019754 0.000016177 -0.000016969 24 6 0.000004306 0.000004019 -0.000001721 25 6 0.000005255 0.000027389 0.000001004 26 6 0.000013229 -0.000015914 -0.000038779 27 6 -0.000011697 0.000028150 0.000047728 28 6 -0.000005146 -0.000038978 -0.000024714 29 6 -0.000007954 0.000031120 0.000036852 30 6 -0.000004581 -0.000050135 -0.000024562 31 6 0.000019502 0.000010643 -0.000003225 32 1 0.000002085 0.000003953 -0.000001560 33 1 -0.000001610 -0.000000399 0.000007311 34 1 0.000002186 0.000000146 -0.000001214 35 1 0.000011154 -0.000006218 0.000011859 36 1 0.000003555 0.000003398 -0.000006660 37 1 0.000005842 0.000002049 -0.000007471 38 1 0.000005272 0.000004576 0.000003881 39 1 0.000005031 0.000001590 -0.000005758 40 1 -0.000002988 -0.000010885 -0.000001927 41 1 0.000000967 0.000000816 -0.000003162 42 1 -0.000001665 -0.000003374 0.000003058 43 1 0.000000969 -0.000002425 -0.000007311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093301 RMS 0.000023264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096056 RMS 0.000012761 Search for a local minimum. Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.52D-07 DEPred=-1.54D-07 R= 9.84D-01 Trust test= 9.84D-01 RLast= 4.14D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00230 0.00811 0.01052 0.01098 0.01159 Eigenvalues --- 0.01448 0.01487 0.01612 0.01702 0.01785 Eigenvalues --- 0.01808 0.01856 0.01916 0.01952 0.02061 Eigenvalues --- 0.02092 0.02102 0.02147 0.02153 0.02182 Eigenvalues --- 0.02183 0.02206 0.02210 0.02213 0.02304 Eigenvalues --- 0.02347 0.02368 0.02391 0.02475 0.02523 Eigenvalues --- 0.02557 0.02566 0.02664 0.02929 0.03523 Eigenvalues --- 0.03933 0.04755 0.05725 0.05865 0.07091 Eigenvalues --- 0.08188 0.09190 0.09306 0.11289 0.12901 Eigenvalues --- 0.13679 0.15684 0.15804 0.15959 0.15990 Eigenvalues --- 0.16000 0.16000 0.16002 0.16008 0.16068 Eigenvalues --- 0.16592 0.17713 0.17950 0.20376 0.21109 Eigenvalues --- 0.22017 0.22317 0.22935 0.23113 0.23284 Eigenvalues --- 0.23858 0.24119 0.24374 0.24589 0.24641 Eigenvalues --- 0.24993 0.25000 0.25266 0.25986 0.26749 Eigenvalues --- 0.29813 0.30179 0.30302 0.31730 0.33140 Eigenvalues --- 0.33320 0.33409 0.34230 0.34519 0.34981 Eigenvalues --- 0.35007 0.35121 0.35210 0.35297 0.35351 Eigenvalues --- 0.35431 0.35443 0.35616 0.35633 0.35746 Eigenvalues --- 0.35914 0.35966 0.36606 0.40179 0.41898 Eigenvalues --- 0.42482 0.42525 0.44378 0.45723 0.46339 Eigenvalues --- 0.46698 0.47742 0.47920 0.48953 0.49369 Eigenvalues --- 0.50116 0.51506 0.51816 0.53596 0.54555 Eigenvalues --- 0.55135 0.56922 0.57829 0.60368 0.62009 Eigenvalues --- 0.63942 0.64902 1.29519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.76121500D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40893 0.02006 -0.28657 -0.10929 -0.15632 RFO-DIIS coefs: 0.06597 0.05860 -0.00318 -0.00567 0.00748 Iteration 1 RMS(Cart)= 0.00072643 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29590 0.00002 0.00011 -0.00000 0.00011 3.29600 R2 3.24041 -0.00001 -0.00001 -0.00002 -0.00002 3.24039 R3 2.53241 0.00003 -0.00018 0.00013 -0.00005 2.53236 R4 2.55181 -0.00003 0.00013 -0.00011 0.00002 2.55184 R5 1.84827 -0.00010 0.00002 -0.00017 -0.00015 1.84812 R6 2.60747 0.00001 0.00015 -0.00005 0.00010 2.60757 R7 2.55943 0.00002 0.00002 0.00004 0.00006 2.55949 R8 2.49515 0.00004 -0.00010 0.00011 0.00001 2.49516 R9 2.55236 -0.00003 0.00012 -0.00010 0.00002 2.55238 R10 2.49667 -0.00000 -0.00005 0.00001 -0.00003 2.49664 R11 2.53686 -0.00003 0.00008 -0.00009 -0.00001 2.53686 R12 2.74790 0.00002 0.00001 -0.00000 0.00001 2.74791 R13 2.45654 0.00001 -0.00005 0.00003 -0.00001 2.45653 R14 2.60296 -0.00002 0.00013 -0.00010 0.00003 2.60298 R15 2.18769 0.00002 0.00001 0.00000 0.00002 2.18771 R16 2.04130 -0.00000 -0.00004 0.00002 -0.00002 2.04128 R17 2.04145 -0.00000 -0.00004 0.00002 -0.00002 2.04143 R18 2.86564 -0.00000 0.00015 -0.00010 0.00005 2.86569 R19 2.05494 -0.00000 -0.00002 -0.00001 -0.00003 2.05491 R20 2.06683 0.00000 -0.00007 0.00004 -0.00004 2.06679 R21 2.93622 0.00002 -0.00014 0.00020 0.00006 2.93628 R22 2.78281 -0.00000 -0.00006 0.00001 -0.00004 2.78277 R23 2.80651 -0.00000 -0.00009 0.00002 -0.00007 2.80644 R24 2.78766 0.00002 -0.00000 0.00003 0.00003 2.78769 R25 2.97536 -0.00002 -0.00012 -0.00000 -0.00012 2.97524 R26 2.54361 -0.00001 0.00007 -0.00005 0.00001 2.54362 R27 2.04636 -0.00000 -0.00001 0.00001 -0.00001 2.04635 R28 2.75255 0.00001 0.00002 -0.00001 0.00001 2.75256 R29 2.53590 0.00001 0.00002 0.00002 0.00004 2.53594 R30 2.05641 -0.00001 0.00001 -0.00003 -0.00001 2.05640 R31 2.51116 -0.00001 -0.00005 0.00003 -0.00002 2.51114 R32 2.79204 -0.00000 0.00004 -0.00001 0.00002 2.79207 R33 2.05135 0.00000 -0.00004 0.00002 -0.00002 2.05134 R34 2.58514 0.00000 0.00001 0.00000 0.00001 2.58514 R35 2.04096 -0.00001 -0.00002 -0.00001 -0.00003 2.04093 R36 2.78741 0.00000 -0.00001 0.00001 -0.00000 2.78741 R37 2.64719 -0.00000 0.00004 -0.00002 0.00002 2.64721 R38 2.64624 -0.00003 0.00015 -0.00012 0.00003 2.64627 R39 2.61845 0.00004 -0.00008 0.00011 0.00002 2.61847 R40 2.04986 -0.00001 -0.00003 -0.00000 -0.00003 2.04982 R41 2.64524 -0.00002 0.00007 -0.00007 -0.00000 2.64523 R42 2.04874 -0.00001 -0.00001 -0.00002 -0.00002 2.04872 R43 2.64319 -0.00000 0.00005 -0.00003 0.00002 2.64321 R44 2.71812 0.00001 -0.00014 0.00009 -0.00004 2.71808 R45 2.62070 0.00003 -0.00013 0.00012 -0.00001 2.62068 R46 2.04901 -0.00001 0.00000 -0.00003 -0.00002 2.04899 R47 2.04749 0.00000 -0.00005 0.00003 -0.00002 2.04747 A1 1.55247 -0.00003 0.00007 -0.00012 -0.00005 1.55242 A2 1.87101 0.00002 -0.00021 0.00024 0.00003 1.87104 A3 1.79436 -0.00005 0.00003 -0.00009 -0.00007 1.79429 A4 1.79385 0.00000 -0.00002 0.00002 -0.00000 1.79385 A5 1.91072 -0.00000 -0.00004 0.00002 -0.00002 1.91070 A6 2.09596 0.00002 -0.00021 0.00013 -0.00008 2.09588 A7 2.27648 -0.00002 0.00025 -0.00014 0.00010 2.27659 A8 1.95009 -0.00001 0.00001 -0.00005 -0.00004 1.95006 A9 2.00028 0.00002 0.00003 0.00001 0.00003 2.00032 A10 2.15827 -0.00001 0.00004 -0.00004 0.00000 2.15827 A11 2.12464 -0.00001 -0.00007 0.00003 -0.00004 2.12460 A12 1.92554 0.00003 0.00001 0.00005 0.00005 1.92559 A13 2.21580 -0.00001 0.00004 0.00000 0.00004 2.21585 A14 2.14180 -0.00002 -0.00005 -0.00005 -0.00010 2.14171 A15 1.92676 0.00004 -0.00003 0.00004 0.00001 1.92677 A16 1.88675 -0.00001 0.00004 0.00002 0.00006 1.88681 A17 1.90283 -0.00001 0.00010 -0.00011 -0.00001 1.90282 A18 1.95967 -0.00002 0.00015 -0.00010 0.00005 1.95972 A19 1.87448 -0.00000 -0.00023 0.00013 -0.00010 1.87438 A20 1.91285 0.00001 -0.00002 0.00001 -0.00001 1.91284 A21 1.97833 -0.00000 -0.00016 0.00004 -0.00012 1.97822 A22 2.01164 0.00000 0.00001 0.00000 0.00002 2.01165 A23 2.00017 -0.00001 -0.00004 -0.00001 -0.00005 2.00011 A24 2.11868 0.00000 0.00006 0.00005 0.00011 2.11878 A25 2.10498 0.00001 0.00024 -0.00009 0.00015 2.10513 A26 2.03727 0.00001 -0.00010 -0.00002 -0.00012 2.03714 A27 2.14619 -0.00001 -0.00011 0.00001 -0.00010 2.14609 A28 1.94352 -0.00001 0.00006 -0.00003 0.00004 1.94356 A29 2.07694 0.00001 0.00002 0.00010 0.00012 2.07706 A30 2.10544 0.00000 0.00006 -0.00002 0.00004 2.10548 A31 2.10103 0.00001 0.00015 -0.00004 0.00011 2.10114 A32 2.08438 -0.00001 -0.00009 0.00002 -0.00006 2.08431 A33 2.09768 -0.00000 -0.00006 0.00002 -0.00005 2.09763 A34 2.11209 -0.00002 0.00014 -0.00014 0.00001 2.11209 A35 2.07452 0.00002 0.00003 0.00004 0.00007 2.07459 A36 2.07929 -0.00000 -0.00020 0.00009 -0.00011 2.07918 A37 2.00558 -0.00001 0.00007 -0.00003 0.00004 2.00562 A38 2.06929 0.00001 -0.00013 0.00008 -0.00005 2.06924 A39 2.18541 -0.00000 0.00006 -0.00008 -0.00001 2.18540 A40 2.17266 0.00000 -0.00001 -0.00004 -0.00005 2.17261 A41 2.06399 -0.00001 -0.00017 0.00007 -0.00010 2.06389 A42 2.13738 0.00000 0.00011 -0.00009 0.00002 2.13740 A43 2.07041 0.00000 0.00009 0.00003 0.00012 2.07052 A44 2.18255 0.00000 0.00002 0.00003 0.00005 2.18260 A45 2.03522 -0.00001 -0.00006 -0.00000 -0.00006 2.03516 A46 2.13564 -0.00000 -0.00007 0.00004 -0.00003 2.13561 A47 1.93812 -0.00001 0.00009 -0.00012 -0.00003 1.93809 A48 1.94510 0.00001 0.00003 -0.00002 0.00002 1.94512 A49 1.99332 0.00002 -0.00006 0.00010 0.00003 1.99335 A50 2.19269 -0.00001 -0.00009 0.00004 -0.00005 2.19264 A51 2.09711 -0.00001 0.00015 -0.00013 0.00001 2.09712 A52 1.93281 0.00003 -0.00007 0.00011 0.00005 1.93286 A53 2.10196 -0.00002 0.00019 -0.00016 0.00003 2.10199 A54 2.24841 -0.00001 -0.00012 0.00004 -0.00008 2.24833 A55 1.99599 -0.00001 0.00005 -0.00005 0.00000 1.99599 A56 2.07786 -0.00001 0.00001 -0.00002 -0.00001 2.07785 A57 2.20931 0.00001 -0.00006 0.00006 0.00000 2.20932 A58 2.11767 0.00001 -0.00005 0.00004 -0.00001 2.11766 A59 2.08676 -0.00000 0.00002 -0.00001 0.00000 2.08677 A60 2.07875 -0.00000 0.00003 -0.00003 0.00000 2.07876 A61 2.10695 0.00000 -0.00002 0.00002 -0.00000 2.10695 A62 2.09938 0.00000 0.00002 -0.00000 0.00002 2.09939 A63 2.07682 -0.00000 -0.00000 -0.00001 -0.00001 2.07681 A64 2.08811 -0.00000 -0.00002 -0.00000 -0.00002 2.08809 A65 2.10389 0.00000 -0.00002 0.00001 -0.00001 2.10388 A66 2.09118 0.00000 0.00004 -0.00001 0.00003 2.09121 A67 2.09780 0.00000 0.00005 -0.00001 0.00004 2.09784 A68 2.09153 0.00000 -0.00004 0.00001 -0.00002 2.09150 A69 2.09386 -0.00001 -0.00001 -0.00001 -0.00002 2.09384 A70 2.08926 -0.00001 -0.00001 -0.00001 -0.00003 2.08923 A71 2.09059 0.00000 0.00001 0.00001 0.00002 2.09061 A72 2.10334 0.00000 -0.00000 0.00001 0.00001 2.10335 A73 2.10548 0.00001 -0.00003 0.00004 0.00001 2.10549 A74 2.07599 -0.00001 0.00003 -0.00003 -0.00000 2.07599 A75 2.10172 -0.00000 -0.00000 -0.00001 -0.00001 2.10171 A76 3.14125 -0.00002 0.00017 -0.00017 -0.00000 3.14125 A77 3.14190 -0.00001 0.00003 -0.00034 -0.00031 3.14159 D1 0.01081 -0.00000 0.00006 0.00003 0.00009 0.01090 D2 3.14018 0.00000 -0.00013 0.00021 0.00007 3.14025 D3 -0.01213 0.00000 -0.00006 -0.00003 -0.00008 -0.01222 D4 3.12503 -0.00000 -0.00006 -0.00005 -0.00011 3.12492 D5 -0.87778 -0.00000 -0.00021 -0.00008 -0.00029 -0.87806 D6 1.67393 0.00001 -0.00033 0.00009 -0.00024 1.67369 D7 2.89457 -0.00000 -0.00035 0.00003 -0.00032 2.89425 D8 -0.00755 -0.00000 0.00003 -0.00014 -0.00011 -0.00766 D9 3.13399 -0.00000 -0.00005 0.00003 -0.00002 3.13397 D10 0.00684 0.00000 -0.00003 0.00009 0.00007 0.00690 D11 -3.12524 -0.00000 -0.00013 0.00006 -0.00007 -3.12531 D12 -0.00044 -0.00000 0.00001 -0.00007 -0.00006 -0.00050 D13 3.13406 0.00000 0.00040 -0.00021 0.00019 3.13424 D14 0.00505 0.00000 -0.00003 0.00013 0.00010 0.00516 D15 -3.13648 -0.00000 0.00005 -0.00003 0.00002 -3.13647 D16 -0.00428 -0.00000 0.00001 -0.00002 -0.00001 -0.00428 D17 3.12828 0.00000 0.00011 0.00001 0.00012 3.12840 D18 -3.13780 -0.00000 -0.00043 0.00015 -0.00028 -3.13808 D19 -0.00525 0.00000 -0.00032 0.00017 -0.00015 -0.00540 D20 -0.85527 -0.00001 -0.00032 -0.00007 -0.00038 -0.85565 D21 -3.00497 -0.00001 -0.00051 0.00002 -0.00049 -3.00546 D22 1.19992 0.00000 -0.00056 0.00005 -0.00051 1.19941 D23 2.27754 -0.00001 0.00016 -0.00024 -0.00008 2.27745 D24 0.12783 -0.00001 -0.00003 -0.00016 -0.00019 0.12764 D25 -1.95046 0.00000 -0.00008 -0.00013 -0.00021 -1.95067 D26 -0.00625 0.00000 -0.00005 -0.00002 -0.00007 -0.00632 D27 -3.13635 -0.00000 0.00014 -0.00019 -0.00005 -3.13641 D28 -0.00352 0.00000 0.00000 0.00000 0.00001 -0.00351 D29 -3.13767 0.00000 0.00003 0.00007 0.00009 -3.13758 D30 1.19150 0.00001 0.00040 0.00009 0.00049 1.19198 D31 -1.31985 -0.00000 0.00055 -0.00007 0.00048 -1.31937 D32 -2.62269 0.00001 0.00042 0.00001 0.00043 -2.62226 D33 -2.98502 0.00001 0.00053 0.00008 0.00060 -2.98441 D34 0.78682 -0.00000 0.00068 -0.00009 0.00059 0.78742 D35 -0.51602 0.00001 0.00055 -0.00001 0.00055 -0.51548 D36 -0.88105 0.00001 0.00044 0.00012 0.00056 -0.88049 D37 2.89079 -0.00001 0.00059 -0.00004 0.00055 2.89134 D38 1.58795 0.00000 0.00046 0.00004 0.00050 1.58845 D39 -0.04378 -0.00002 -0.00015 -0.00016 -0.00030 -0.04408 D40 -2.56310 -0.00001 0.00009 -0.00008 0.00001 -2.56308 D41 2.45646 -0.00001 -0.00036 0.00002 -0.00034 2.45612 D42 -0.06285 0.00000 -0.00012 0.00010 -0.00002 -0.06287 D43 0.07316 0.00000 -0.00014 0.00009 -0.00005 0.07311 D44 2.66182 -0.00000 -0.00015 0.00011 -0.00004 2.66178 D45 -2.38804 0.00000 -0.00012 0.00015 0.00003 -2.38801 D46 0.20062 -0.00000 -0.00014 0.00018 0.00004 0.20066 D47 -2.89143 0.00001 0.00072 0.00004 0.00076 -2.89067 D48 0.26510 0.00001 0.00080 -0.00014 0.00066 0.26576 D49 -0.30265 -0.00000 0.00046 -0.00002 0.00044 -0.30221 D50 2.85388 -0.00000 0.00054 -0.00020 0.00034 2.85422 D51 2.26961 0.00000 0.00073 0.00005 0.00078 2.27039 D52 -0.85704 0.00000 0.00081 -0.00013 0.00067 -0.85637 D53 0.10326 -0.00001 -0.00105 -0.00012 -0.00117 0.10208 D54 3.08719 -0.00001 -0.00091 -0.00002 -0.00093 3.08626 D55 -2.44517 -0.00000 -0.00078 -0.00005 -0.00083 -2.44599 D56 0.53877 -0.00000 -0.00063 0.00005 -0.00058 0.53819 D57 1.27633 -0.00001 -0.00103 -0.00016 -0.00120 1.27513 D58 -2.02292 -0.00001 -0.00089 -0.00006 -0.00095 -2.02387 D59 -0.19175 0.00000 -0.00017 -0.00015 -0.00032 -0.19207 D60 -2.54871 0.00000 -0.00024 -0.00002 -0.00027 -2.54898 D61 2.32684 0.00000 0.00012 -0.00007 0.00005 2.32689 D62 -0.03013 0.00001 0.00005 0.00006 0.00010 -0.03002 D63 3.13796 0.00000 -0.00015 0.00007 -0.00008 3.13788 D64 -0.20459 0.00000 -0.00027 -0.00001 -0.00028 -0.20487 D65 -0.01868 0.00000 -0.00023 0.00025 0.00002 -0.01866 D66 2.92195 0.00000 -0.00035 0.00018 -0.00017 2.92178 D67 -2.82299 -0.00000 0.00013 -0.00009 0.00005 -2.82294 D68 0.53485 0.00000 0.00010 0.00007 0.00017 0.53502 D69 0.51521 0.00000 0.00024 0.00001 0.00024 0.51545 D70 -2.41014 0.00001 0.00021 0.00016 0.00037 -2.40977 D71 -0.28082 -0.00001 -0.00049 0.00005 -0.00044 -0.28127 D72 2.62801 -0.00001 -0.00049 -0.00010 -0.00058 2.62743 D73 2.72063 0.00001 0.00080 0.00006 0.00086 2.72149 D74 -0.25631 0.00001 0.00068 -0.00006 0.00062 -0.25569 D75 -0.14272 -0.00001 0.00055 -0.00002 0.00053 -0.14219 D76 2.98598 -0.00000 0.00035 0.00016 0.00051 2.98649 D77 1.17341 0.00001 0.00050 0.00012 0.00061 1.17402 D78 -1.98107 0.00001 0.00029 0.00030 0.00059 -1.98048 D79 -2.75553 0.00000 0.00060 -0.00005 0.00055 -2.75498 D80 0.37318 0.00000 0.00039 0.00014 0.00052 0.37370 D81 0.01159 -0.00000 0.00004 0.00002 0.00006 0.01166 D82 -3.13810 -0.00000 0.00002 -0.00005 -0.00003 -3.13813 D83 -3.12509 0.00000 0.00005 0.00004 0.00009 -3.12500 D84 0.00839 0.00000 0.00003 -0.00002 0.00000 0.00840 D85 -3.00964 0.00000 0.00028 0.00003 0.00031 -3.00932 D86 0.13268 0.00000 0.00028 0.00002 0.00030 0.13298 D87 0.14040 0.00000 0.00030 0.00010 0.00041 0.14081 D88 -3.00047 0.00000 0.00031 0.00009 0.00040 -3.00008 D89 -3.13353 0.00000 0.00004 -0.00001 0.00003 -3.13350 D90 0.01802 0.00000 0.00002 0.00004 0.00005 0.01807 D91 0.00735 0.00000 0.00004 0.00000 0.00004 0.00739 D92 -3.12429 0.00000 0.00001 0.00005 0.00006 -3.12423 D93 3.13502 -0.00000 -0.00004 0.00001 -0.00003 3.13499 D94 -0.00533 0.00000 -0.00004 0.00002 -0.00002 -0.00535 D95 -0.00588 -0.00000 -0.00003 -0.00000 -0.00004 -0.00591 D96 3.13696 -0.00000 -0.00003 0.00000 -0.00003 3.13693 D97 -0.00377 -0.00000 -0.00001 -0.00002 -0.00003 -0.00379 D98 -3.14056 0.00000 -0.00002 0.00002 -0.00000 -3.14056 D99 3.12800 -0.00000 0.00002 -0.00006 -0.00005 3.12795 D100 -0.00879 -0.00000 0.00001 -0.00003 -0.00002 -0.00882 D101 -0.00136 0.00000 -0.00003 0.00003 0.00000 -0.00135 D102 -3.14010 0.00000 0.00000 0.00001 0.00002 -3.14009 D103 3.13547 -0.00000 -0.00002 -0.00000 -0.00002 3.13545 D104 -0.00328 -0.00000 0.00001 -0.00002 -0.00001 -0.00328 D105 0.00280 -0.00000 0.00003 -0.00003 0.00000 0.00280 D106 -3.14007 0.00000 0.00002 -0.00000 0.00001 -3.14006 D107 3.14154 -0.00000 0.00000 -0.00001 -0.00001 3.14153 D108 -0.00133 -0.00000 -0.00001 0.00001 0.00000 -0.00133 D109 0.00086 0.00000 -0.00000 0.00002 0.00001 0.00088 D110 3.14119 0.00000 -0.00000 0.00001 0.00001 3.14120 D111 -3.13944 -0.00000 0.00001 -0.00001 0.00000 -3.13944 D112 0.00088 -0.00000 0.00001 -0.00002 -0.00000 0.00088 Item Value Threshold Converged? Maximum Force 0.000096 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.002903 0.000006 NO RMS Displacement 0.000726 0.000004 NO Predicted change in Energy=-1.110147D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584620 5.330612 7.264855 2 9 0 -1.126682 7.963351 3.823584 3 9 0 3.875711 9.620827 3.830476 4 8 0 3.101047 5.639237 4.899581 5 1 0 3.274351 5.389102 3.970147 6 7 0 5.297682 7.401452 0.961040 7 7 0 4.413098 6.002340 2.487567 8 7 0 4.967615 7.072848 3.096506 9 7 0 2.037677 7.549240 8.474825 10 7 0 -0.336205 9.378373 15.477749 11 6 0 4.633232 6.247363 1.208121 12 6 0 5.486014 7.895498 2.170939 13 6 0 4.926668 7.189592 4.545364 14 6 0 3.519828 6.944713 5.055743 15 6 0 2.407410 8.019765 4.910410 16 6 0 1.047760 7.531449 4.566281 17 6 0 0.102924 8.390881 4.141492 18 6 0 0.339087 9.822752 4.266504 19 6 0 1.628054 10.190749 4.203233 20 6 0 2.655439 9.360273 4.346770 21 6 0 3.044449 7.597817 6.286987 22 6 0 2.261586 6.935745 7.350843 23 6 0 0.958070 5.544364 8.846650 24 6 0 1.299371 6.773396 9.341030 25 6 0 0.947441 7.316478 10.666522 26 6 0 0.336756 6.518018 11.642166 27 6 0 0.002924 7.043910 12.879899 28 6 0 0.283079 8.386481 13.159989 29 6 0 0.898116 9.192652 12.196532 30 6 0 1.226555 8.656914 10.960271 31 6 0 -0.059958 8.936238 14.444097 32 1 0 4.302288 5.569691 0.434774 33 1 0 5.972660 8.826173 2.423975 34 1 0 0.817778 6.478677 4.673124 35 1 0 -0.479102 10.457748 4.600460 36 1 0 3.667175 8.391439 6.687898 37 1 0 0.377389 4.763549 9.315230 38 1 0 0.126547 5.473073 11.440870 39 1 0 -0.468755 6.423126 13.633225 40 1 0 1.113340 10.231347 12.421153 41 1 0 1.702900 9.270978 10.205326 42 1 0 5.297572 8.175430 4.815588 43 1 0 5.571490 6.422340 4.983203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.111245 0.000000 3 F 5.953990 5.269840 0.000000 4 O 2.826539 4.942972 4.194776 0.000000 5 H 3.703203 5.100719 4.276522 0.977982 0.000000 6 N 7.603505 7.055661 3.896318 4.841768 4.147065 7 N 5.592315 6.026581 3.896876 2.769681 1.967447 8 N 5.644039 6.201782 2.867606 2.964861 2.542714 9 N 2.567410 5.640807 5.407386 4.190613 5.146619 10 N 9.355510 11.766338 12.387816 11.734287 12.703358 11 C 6.842404 6.554531 4.339452 4.042806 3.195615 12 C 6.909956 6.816421 2.885116 4.268989 3.796133 13 C 4.692624 6.145138 2.743443 2.421149 2.510536 14 C 3.351197 4.913847 2.964712 1.379867 1.912774 15 C 3.667688 3.697862 2.426018 2.479549 2.925076 16 C 3.523380 2.338020 3.592244 2.812035 3.146861 17 C 4.616933 1.340066 3.980380 4.139443 4.370124 18 C 5.542634 2.408741 3.569118 5.052822 5.325492 19 C 5.744245 3.562866 2.348557 4.834343 5.081381 20 C 5.089208 4.065656 1.350374 3.788175 4.036718 21 C 2.868369 4.858014 3.289075 2.400861 3.209209 22 C 1.744170 4.997788 4.712541 2.897294 3.853168 23 C 1.714739 5.952216 7.091698 4.492294 5.400884 24 C 2.544307 6.143610 6.716517 4.925325 5.887547 25 C 3.990113 7.179571 7.785648 6.380342 7.346477 26 C 4.704035 8.084607 9.119985 7.340028 8.292394 27 C 6.079957 9.172689 10.175020 8.675077 9.634537 28 C 6.766458 9.451716 10.073253 9.150008 10.118557 29 C 6.301435 8.701566 8.890461 8.409825 9.369466 30 C 4.984836 7.546592 7.666885 7.025102 7.983351 31 C 8.200408 10.718195 11.340507 10.581113 11.550040 32 H 7.354786 6.832815 5.303250 4.624101 3.686207 33 H 7.409991 7.287251 2.647058 4.952913 4.635189 34 H 2.936523 2.589769 4.464763 2.443206 2.777787 35 H 6.135591 2.691637 4.500857 6.010407 6.338523 36 H 3.746809 5.600770 3.117650 3.330645 4.068724 37 H 2.446019 6.531397 8.118740 5.261473 6.111761 38 H 4.425537 8.111419 9.443421 7.187749 8.107246 39 H 6.779828 9.951593 11.188993 9.467550 10.414179 40 H 7.129286 9.169498 9.044510 9.033964 9.976814 41 H 4.918013 7.102328 6.744051 6.579916 7.511051 42 H 5.279954 6.503853 2.254175 3.356197 3.545676 43 H 4.721539 6.970290 3.799311 2.592939 2.714905 6 7 8 9 10 6 N 0.000000 7 N 2.251730 0.000000 8 N 2.185667 1.350660 0.000000 9 N 8.191852 6.624408 6.143111 0.000000 10 N 15.696616 14.237216 13.665327 7.617217 0.000000 11 C 1.354424 1.321165 2.087878 7.825393 15.431164 12 C 1.320382 2.198966 1.342447 7.193740 14.600286 13 C 3.609698 2.430607 1.454131 4.890427 12.329056 14 C 4.487313 2.877765 2.439492 3.775227 11.375847 15 C 4.932901 3.736704 3.277431 3.614298 11.001904 16 C 5.574630 4.240840 4.211392 4.031994 11.152876 17 C 6.170880 5.197903 5.147274 4.819690 11.387656 18 C 6.432454 5.861548 5.509460 5.075829 11.240352 19 C 5.635438 5.314391 4.700939 5.039034 11.473142 20 C 4.720338 4.221577 3.484484 4.549979 11.526013 21 C 5.786306 4.342159 3.762092 2.408855 9.953357 22 C 7.089736 5.399232 5.043885 1.299941 8.874771 23 C 9.190422 7.251544 7.174738 2.307235 7.768285 24 C 9.306191 7.567020 7.248433 1.377440 6.864425 25 C 10.636175 8.979591 8.574748 2.458929 5.389533 26 C 11.810068 10.034399 9.735554 3.740134 4.831792 27 C 13.046897 11.337331 10.971043 4.878551 3.509067 28 C 13.226144 11.689388 11.177845 5.072509 2.596031 29 C 12.198396 10.807275 10.191412 4.224986 3.510616 30 C 10.868987 9.433320 8.851192 2.839419 4.834287 31 C 14.589473 13.098649 12.550560 6.477349 1.157684 32 H 2.150143 2.100814 3.128411 8.584258 16.196073 33 H 2.150722 3.226502 2.129921 7.329900 14.508884 34 H 5.890723 4.234369 4.478829 4.133665 11.246326 35 H 7.480479 6.946121 6.586817 5.459332 10.931647 36 H 6.036186 4.889476 4.040783 2.560795 9.708891 37 H 10.047901 8.027362 8.066944 3.350062 7.731912 38 H 11.844245 9.940638 9.778734 4.093936 5.635770 39 H 13.956833 12.175189 11.874288 5.844606 3.486162 40 H 12.524026 11.289333 10.572635 4.860206 3.488772 41 H 10.093286 8.808688 8.125606 2.463959 5.654018 42 H 3.931486 3.305193 2.068769 4.940551 12.118919 43 H 4.148666 2.783248 2.085054 5.094032 12.400584 11 12 13 14 15 11 C 0.000000 12 C 2.090600 0.000000 13 C 3.480099 2.539501 0.000000 14 C 4.065730 3.618283 1.516460 0.000000 15 C 4.669329 4.122856 2.677518 1.553812 0.000000 16 C 5.077570 5.056510 3.893999 2.587460 1.485102 17 C 5.807153 5.753794 4.987456 3.821320 2.457564 18 C 6.369992 5.881884 5.296904 4.361550 2.818393 19 C 5.792416 4.927702 4.472678 3.852574 2.412605 20 C 4.842828 3.859009 3.147979 2.661717 1.475184 21 C 5.490249 4.794967 2.596660 1.472579 1.574428 22 C 6.620544 6.176525 3.877862 2.617391 2.674337 23 C 8.505771 8.402096 6.079276 4.784825 4.870542 24 C 8.805427 8.378383 6.027347 4.829437 4.734087 25 C 10.207321 9.649292 7.301980 6.183544 5.979879 26 C 11.287260 10.868139 8.478378 7.327686 7.201346 27 C 12.581917 12.061148 9.681371 8.578803 8.381325 28 C 12.897550 12.168435 9.859372 8.845001 8.526595 29 C 11.973763 11.101528 8.875914 7.932053 7.532676 30 C 10.607347 9.796688 7.549496 6.561568 6.196870 31 C 14.298501 13.508195 11.220611 10.243155 9.890349 32 H 1.080198 3.134463 4.462161 4.884290 5.442862 33 H 3.150021 1.080281 2.876246 4.059862 4.420821 34 H 5.159209 5.482767 4.171893 2.768512 2.226698 35 H 7.441187 6.931833 6.317137 5.342297 3.791013 36 H 5.963077 4.894594 2.760654 2.186014 2.210116 37 H 9.275728 9.324594 7.023763 5.725000 5.841778 38 H 11.207983 10.978327 8.575290 7.379019 7.371220 39 H 13.432958 13.000429 10.596569 9.473861 9.322504 40 H 12.409426 11.386103 9.264005 8.416793 7.935803 41 H 9.933720 8.986394 6.838130 5.935566 5.486165 42 H 4.143985 2.666090 1.087413 2.175480 2.895904 43 H 3.893865 3.175898 1.093698 2.118361 3.545203 16 17 18 19 20 16 C 0.000000 17 C 1.346026 0.000000 18 C 2.417055 1.456591 0.000000 19 C 2.745983 2.359950 1.341962 0.000000 20 C 2.444875 2.738101 2.363434 1.328839 0.000000 21 C 2.636665 3.726214 4.043720 3.615453 2.649910 22 C 3.095484 4.132454 4.641547 4.572074 3.880452 23 C 4.719969 5.565289 6.298054 6.602961 6.139311 24 C 4.841094 5.575208 5.997627 6.179263 5.785628 25 C 6.104853 6.666602 6.900126 7.106249 6.858107 26 C 7.183364 7.734495 8.082182 8.396078 8.165630 27 C 8.393189 8.842177 9.056796 9.371669 9.231234 28 C 8.669928 9.020298 9.008889 9.235141 9.178737 29 C 7.810424 8.133809 7.974640 8.088376 8.045809 30 C 6.494748 6.915857 6.852247 6.940563 6.802560 31 C 10.038512 10.318315 10.223920 10.454591 10.464665 32 H 5.613358 6.271645 6.962590 6.535058 5.690723 33 H 5.524529 6.131325 6.010427 4.889113 3.871221 34 H 1.082883 2.109543 3.402547 3.828423 3.433234 35 H 3.300864 2.195756 1.088200 2.160830 3.330790 36 H 3.478819 4.380420 4.357520 3.683625 2.728210 37 H 5.537435 6.324590 7.147492 7.559840 7.141778 38 H 7.235021 7.860985 8.392641 8.768944 8.475369 39 H 9.259464 9.710400 9.997276 10.369008 10.228669 40 H 8.306189 8.541724 8.201507 8.234123 8.266348 41 H 5.937508 6.332818 6.118337 6.072619 5.936160 42 H 4.305551 5.242633 5.253736 4.231058 2.933344 43 H 4.676332 5.872721 6.281282 5.509986 4.188060 21 22 23 24 25 21 C 0.000000 22 C 1.477499 0.000000 23 C 3.888639 2.423331 0.000000 24 C 3.612775 2.216543 1.367998 0.000000 25 C 4.863838 3.586874 2.540165 1.475032 0.000000 26 C 6.097172 4.721749 3.024722 2.507403 1.400841 27 C 7.281770 5.973585 4.407726 3.778564 2.421868 28 C 7.448846 6.305974 5.209428 4.268411 2.793503 29 C 6.486368 5.516646 4.953313 3.764000 2.421445 30 C 5.125037 4.130579 3.771929 2.484931 1.400344 31 C 8.829901 7.726952 6.623640 5.706746 4.231849 32 H 6.320115 7.339113 9.052297 9.475643 10.908480 33 H 5.000614 6.451343 8.784483 8.596463 9.770957 34 H 2.969021 3.076308 4.279128 4.701929 6.053061 35 H 4.841383 5.242183 6.651085 6.261823 6.978519 36 H 1.085521 2.129371 4.483893 3.906875 4.937808 37 H 4.931180 3.482449 1.080014 2.211380 2.944214 38 H 6.292154 4.840054 2.725159 2.734170 2.161394 39 H 8.227375 6.869196 5.071425 4.655308 3.406613 40 H 6.949291 6.155283 5.896524 4.634564 3.406276 41 H 4.466834 3.730083 4.035892 2.673529 2.145575 42 H 2.752312 4.145064 6.480991 6.199270 7.341313 43 H 3.076936 4.101801 6.081176 6.112684 7.381154 26 27 28 29 30 26 C 0.000000 27 C 1.385637 0.000000 28 C 2.407867 1.399797 0.000000 29 C 2.788569 2.425995 1.398726 0.000000 30 C 2.414871 2.789987 2.408743 1.386805 0.000000 31 C 3.722364 2.455926 1.438346 2.456665 3.724269 32 H 11.926038 13.249113 13.638894 12.769228 11.391978 33 H 11.048350 12.171301 12.158399 11.017630 9.768445 34 H 6.985734 8.266477 8.715073 7.998361 6.666335 35 H 8.110039 8.968599 8.839492 7.822884 6.826380 36 H 6.256690 7.320071 7.303430 6.217289 4.927502 37 H 2.914522 4.248192 5.283626 5.309427 4.311094 38 H 1.084720 2.133921 3.386417 3.873192 3.402622 39 H 2.149923 1.084137 2.154986 3.406273 3.874089 40 H 3.872818 3.406351 2.153775 1.084280 2.150775 41 H 3.392587 3.873382 3.395329 2.149119 1.083476 42 H 8.599935 9.713226 9.737491 8.652647 7.386619 43 H 8.470737 9.682618 9.934031 9.030347 7.719917 31 32 33 34 35 31 C 0.000000 32 H 15.054034 0.000000 33 H 13.449458 4.165542 0.000000 34 H 10.113453 5.561625 6.094441 0.000000 35 H 9.969347 8.006730 7.001739 4.185712 0.000000 36 H 8.622468 6.889644 4.866754 3.979577 5.081206 37 H 6.626302 9.742546 9.762242 4.968376 7.442214 38 H 4.587774 11.772013 11.257208 6.876876 8.485577 39 H 2.672145 14.060238 13.149667 9.052163 9.892883 40 H 2.673245 13.250422 11.204065 8.614049 7.984383 41 H 4.602922 10.766617 8.886964 6.259844 6.130586 42 H 11.044915 5.193457 2.568856 4.792476 6.214920 43 H 11.293423 4.798550 3.533978 4.764147 7.282903 36 37 38 39 40 36 H 0.000000 37 H 5.557622 0.000000 38 H 6.606334 2.254926 0.000000 39 H 8.319720 4.702684 2.462398 0.000000 40 H 6.540454 6.331287 4.957408 4.298220 0.000000 41 H 4.123623 4.781858 4.293663 4.957503 2.485916 42 H 2.492068 7.489721 8.828171 10.680441 8.920718 43 H 3.226415 6.963960 8.499999 10.550234 9.471364 41 42 43 41 H 0.000000 42 H 6.570478 0.000000 43 H 7.095865 1.782260 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256785 0.0636732 0.0617334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7075729687 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000749 -0.000162 0.000084 Rot= 1.000000 0.000002 0.000009 -0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36310323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2110 391. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 2518 1760. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487861 A.U. after 7 cycles NFock= 7 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 -0.000009683 -0.000006376 -0.000012862 2 9 -0.000035495 -0.000029041 -0.000006699 3 9 -0.000028021 -0.000001419 0.000018959 4 8 0.000015092 0.000017086 -0.000028650 5 1 -0.000005875 0.000000310 0.000033436 6 7 -0.000002161 0.000012960 -0.000053041 7 7 0.000007511 0.000025737 0.000014241 8 7 0.000006476 -0.000032146 -0.000031701 9 7 -0.000015133 -0.000003092 0.000013339 10 7 0.000001915 -0.000013084 -0.000000897 11 6 0.000008042 0.000000940 0.000027969 12 6 -0.000015976 -0.000016502 0.000052178 13 6 -0.000033250 0.000008434 0.000002899 14 6 0.000046409 -0.000012353 -0.000021078 15 6 -0.000042626 0.000012253 0.000047615 16 6 -0.000022284 0.000003971 -0.000006946 17 6 0.000059476 0.000027788 0.000007510 18 6 -0.000012827 -0.000008333 -0.000000278 19 6 -0.000004338 -0.000007728 -0.000017742 20 6 0.000038554 0.000020769 -0.000016203 21 6 -0.000015795 -0.000014609 -0.000010302 22 6 0.000005280 -0.000020675 0.000010994 23 6 0.000024935 0.000024178 -0.000000327 24 6 0.000002667 0.000008002 -0.000009126 25 6 0.000004847 0.000027162 0.000009577 26 6 0.000014606 0.000003618 -0.000033617 27 6 -0.000000434 0.000032173 0.000026661 28 6 0.000006086 -0.000040760 -0.000027964 29 6 -0.000012211 0.000011304 0.000038616 30 6 -0.000008383 -0.000061570 -0.000028210 31 6 -0.000010018 0.000032345 0.000025892 32 1 0.000000956 0.000001169 -0.000010181 33 1 0.000000274 0.000010285 0.000000893 34 1 -0.000001349 -0.000005205 -0.000001667 35 1 0.000007834 0.000003333 0.000006961 36 1 0.000006324 0.000011457 -0.000003561 37 1 0.000001499 -0.000008827 -0.000004269 38 1 0.000003396 -0.000006614 -0.000000907 39 1 0.000002157 -0.000000557 0.000000906 40 1 -0.000002013 -0.000004173 0.000001175 41 1 0.000003867 0.000003908 -0.000009155 42 1 -0.000002018 0.000003808 0.000000648 43 1 0.000011687 -0.000009925 -0.000005087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061570 RMS 0.000019880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042280 RMS 0.000010042 Search for a local minimum. Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.19D-07 DEPred=-1.11D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.12D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00217 0.00696 0.01057 0.01101 0.01168 Eigenvalues --- 0.01444 0.01466 0.01670 0.01727 0.01787 Eigenvalues --- 0.01836 0.01856 0.01910 0.02028 0.02090 Eigenvalues --- 0.02092 0.02143 0.02152 0.02180 0.02182 Eigenvalues --- 0.02194 0.02206 0.02213 0.02228 0.02316 Eigenvalues --- 0.02348 0.02387 0.02445 0.02512 0.02549 Eigenvalues --- 0.02558 0.02613 0.02700 0.02935 0.03530 Eigenvalues --- 0.03681 0.04761 0.05728 0.05911 0.07115 Eigenvalues --- 0.08184 0.09204 0.09240 0.11227 0.12920 Eigenvalues --- 0.13854 0.15686 0.15813 0.15964 0.15988 Eigenvalues --- 0.16000 0.16001 0.16007 0.16022 0.16164 Eigenvalues --- 0.16521 0.17625 0.17874 0.20310 0.21114 Eigenvalues --- 0.22006 0.22454 0.22914 0.23202 0.23290 Eigenvalues --- 0.23771 0.24112 0.24432 0.24598 0.24657 Eigenvalues --- 0.24998 0.25093 0.25568 0.25991 0.26850 Eigenvalues --- 0.29515 0.30228 0.30496 0.31735 0.32590 Eigenvalues --- 0.33282 0.33406 0.34312 0.34495 0.34964 Eigenvalues --- 0.35031 0.35133 0.35210 0.35307 0.35399 Eigenvalues --- 0.35418 0.35446 0.35602 0.35679 0.35756 Eigenvalues --- 0.35918 0.35966 0.37033 0.40484 0.41936 Eigenvalues --- 0.42095 0.42498 0.43865 0.45726 0.46360 Eigenvalues --- 0.46814 0.47713 0.48335 0.48742 0.49636 Eigenvalues --- 0.50308 0.51608 0.51876 0.53113 0.54557 Eigenvalues --- 0.55175 0.56659 0.58183 0.60493 0.61353 Eigenvalues --- 0.64132 0.66674 1.29924 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.57842666D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.67098 -0.42456 -0.15463 -0.10595 0.01415 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00081595 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29600 -0.00000 0.00011 -0.00005 0.00006 3.29606 R2 3.24039 -0.00000 -0.00002 0.00001 -0.00001 3.24037 R3 2.53236 0.00004 -0.00007 0.00008 0.00001 2.53237 R4 2.55184 -0.00003 0.00005 -0.00006 -0.00001 2.55182 R5 1.84812 -0.00003 -0.00011 -0.00003 -0.00015 1.84797 R6 2.60757 -0.00002 0.00010 -0.00006 0.00004 2.60761 R7 2.55949 0.00001 0.00005 0.00001 0.00006 2.55955 R8 2.49516 0.00003 -0.00001 0.00005 0.00003 2.49519 R9 2.55238 -0.00003 0.00003 -0.00005 -0.00002 2.55236 R10 2.49664 0.00000 -0.00003 0.00001 -0.00002 2.49662 R11 2.53686 -0.00002 0.00001 -0.00005 -0.00003 2.53682 R12 2.74791 -0.00000 0.00000 -0.00001 -0.00000 2.74791 R13 2.45653 0.00000 -0.00002 0.00001 -0.00001 2.45652 R14 2.60298 -0.00003 0.00004 -0.00004 0.00000 2.60299 R15 2.18771 -0.00001 0.00002 -0.00001 0.00001 2.18771 R16 2.04128 0.00001 -0.00002 0.00002 -0.00000 2.04128 R17 2.04143 0.00001 -0.00002 0.00002 -0.00000 2.04143 R18 2.86569 -0.00002 0.00006 -0.00007 -0.00001 2.86568 R19 2.05491 0.00000 -0.00003 0.00001 -0.00002 2.05490 R20 2.06679 0.00001 -0.00004 0.00004 -0.00000 2.06679 R21 2.93628 0.00002 0.00005 0.00008 0.00013 2.93641 R22 2.78277 0.00000 -0.00005 0.00002 -0.00004 2.78274 R23 2.80644 0.00000 -0.00009 0.00003 -0.00006 2.80637 R24 2.78769 0.00002 0.00001 0.00003 0.00004 2.78773 R25 2.97524 -0.00001 -0.00009 -0.00005 -0.00013 2.97510 R26 2.54362 -0.00002 0.00003 -0.00003 -0.00000 2.54362 R27 2.04635 0.00000 -0.00001 0.00001 0.00000 2.04635 R28 2.75256 -0.00000 -0.00001 -0.00001 -0.00003 2.75253 R29 2.53594 -0.00000 0.00006 -0.00002 0.00004 2.53598 R30 2.05640 -0.00000 -0.00000 -0.00000 -0.00001 2.05639 R31 2.51114 -0.00000 -0.00000 0.00000 -0.00000 2.51114 R32 2.79207 -0.00000 0.00003 -0.00002 0.00001 2.79208 R33 2.05134 0.00001 -0.00002 0.00003 0.00001 2.05134 R34 2.58514 -0.00001 0.00001 -0.00001 -0.00001 2.58513 R35 2.04093 0.00000 -0.00003 0.00002 -0.00001 2.04092 R36 2.78741 -0.00000 -0.00000 0.00000 -0.00000 2.78741 R37 2.64721 -0.00001 0.00002 -0.00003 -0.00001 2.64720 R38 2.64627 -0.00004 0.00005 -0.00008 -0.00003 2.64623 R39 2.61847 0.00003 0.00000 0.00005 0.00005 2.61852 R40 2.04982 0.00000 -0.00003 0.00002 -0.00001 2.04981 R41 2.64523 -0.00002 0.00001 -0.00004 -0.00003 2.64520 R42 2.04872 -0.00000 -0.00002 0.00000 -0.00001 2.04871 R43 2.64321 -0.00001 0.00002 -0.00002 0.00000 2.64321 R44 2.71808 0.00003 -0.00006 0.00008 0.00002 2.71810 R45 2.62068 0.00004 -0.00003 0.00007 0.00003 2.62071 R46 2.04899 -0.00000 -0.00002 -0.00000 -0.00002 2.04897 R47 2.04747 0.00001 -0.00002 0.00003 0.00001 2.04748 A1 1.55242 -0.00002 -0.00003 -0.00002 -0.00005 1.55237 A2 1.87104 0.00002 -0.00001 0.00006 0.00005 1.87109 A3 1.79429 -0.00003 -0.00005 -0.00004 -0.00009 1.79420 A4 1.79385 -0.00000 -0.00001 -0.00001 -0.00003 1.79382 A5 1.91070 0.00001 -0.00002 0.00004 0.00002 1.91071 A6 2.09588 0.00002 -0.00010 0.00007 -0.00003 2.09584 A7 2.27659 -0.00003 0.00013 -0.00011 0.00002 2.27660 A8 1.95006 -0.00000 -0.00002 0.00001 -0.00002 1.95004 A9 2.00032 0.00001 0.00004 0.00002 0.00006 2.00037 A10 2.15827 -0.00001 0.00001 -0.00005 -0.00004 2.15823 A11 2.12460 0.00000 -0.00005 0.00003 -0.00001 2.12458 A12 1.92559 0.00001 0.00004 0.00000 0.00004 1.92564 A13 2.21585 -0.00001 0.00004 -0.00002 0.00003 2.21587 A14 2.14171 -0.00000 -0.00008 0.00002 -0.00007 2.14164 A15 1.92677 0.00002 -0.00004 0.00005 0.00001 1.92678 A16 1.88681 -0.00000 0.00006 -0.00003 0.00004 1.88685 A17 1.90282 -0.00001 0.00001 -0.00007 -0.00005 1.90276 A18 1.95972 -0.00001 0.00008 -0.00006 0.00002 1.95974 A19 1.87438 0.00001 -0.00012 0.00009 -0.00003 1.87435 A20 1.91284 0.00000 -0.00001 0.00002 0.00001 1.91285 A21 1.97822 -0.00000 -0.00014 0.00005 -0.00009 1.97812 A22 2.01165 0.00000 -0.00000 0.00001 0.00001 2.01166 A23 2.00011 -0.00000 -0.00001 -0.00006 -0.00007 2.00005 A24 2.11878 0.00000 0.00009 -0.00001 0.00008 2.11886 A25 2.10513 0.00001 0.00016 0.00000 0.00017 2.10530 A26 2.03714 0.00001 -0.00013 -0.00000 -0.00014 2.03701 A27 2.14609 -0.00001 -0.00008 -0.00009 -0.00018 2.14591 A28 1.94356 -0.00000 0.00005 0.00001 0.00006 1.94362 A29 2.07706 0.00001 0.00009 0.00008 0.00016 2.07723 A30 2.10548 -0.00000 0.00005 0.00001 0.00005 2.10554 A31 2.10114 -0.00000 0.00011 -0.00003 0.00008 2.10122 A32 2.08431 0.00000 -0.00006 0.00002 -0.00003 2.08428 A33 2.09763 0.00000 -0.00005 0.00001 -0.00004 2.09759 A34 2.11209 -0.00002 0.00003 -0.00008 -0.00005 2.11204 A35 2.07459 0.00001 0.00006 0.00003 0.00009 2.07468 A36 2.07918 0.00001 -0.00012 0.00006 -0.00006 2.07912 A37 2.00562 -0.00000 0.00009 -0.00004 0.00005 2.00567 A38 2.06924 0.00001 -0.00008 0.00008 -0.00001 2.06923 A39 2.18540 -0.00001 -0.00001 -0.00006 -0.00007 2.18533 A40 2.17261 0.00000 -0.00011 0.00005 -0.00006 2.17256 A41 2.06389 0.00000 -0.00012 0.00002 -0.00009 2.06379 A42 2.13740 0.00000 0.00000 0.00001 0.00001 2.13741 A43 2.07052 -0.00000 0.00015 -0.00003 0.00012 2.07064 A44 2.18260 0.00000 0.00006 -0.00001 0.00005 2.18265 A45 2.03516 -0.00001 -0.00006 -0.00002 -0.00008 2.03508 A46 2.13561 -0.00000 -0.00006 0.00003 -0.00004 2.13557 A47 1.93809 -0.00001 -0.00002 -0.00005 -0.00007 1.93802 A48 1.94512 0.00001 0.00002 0.00002 0.00004 1.94515 A49 1.99335 0.00001 0.00002 0.00002 0.00003 1.99339 A50 2.19264 0.00000 -0.00004 0.00001 -0.00003 2.19261 A51 2.09712 -0.00001 0.00003 -0.00003 0.00000 2.09713 A52 1.93286 0.00002 0.00003 0.00003 0.00005 1.93291 A53 2.10199 -0.00002 0.00006 -0.00007 -0.00001 2.10198 A54 2.24833 -0.00000 -0.00009 0.00004 -0.00004 2.24829 A55 1.99599 -0.00001 0.00001 -0.00002 -0.00001 1.99598 A56 2.07785 -0.00000 -0.00000 -0.00001 -0.00001 2.07784 A57 2.20932 0.00001 -0.00001 0.00003 0.00002 2.20934 A58 2.11766 0.00001 -0.00002 0.00002 0.00001 2.11767 A59 2.08677 -0.00000 0.00001 -0.00001 -0.00000 2.08676 A60 2.07876 -0.00000 0.00001 -0.00001 -0.00000 2.07875 A61 2.10695 0.00000 -0.00001 0.00001 -0.00000 2.10694 A62 2.09939 -0.00000 0.00002 -0.00001 0.00001 2.09940 A63 2.07681 -0.00000 -0.00001 0.00000 -0.00001 2.07680 A64 2.08809 0.00000 -0.00002 0.00001 -0.00001 2.08808 A65 2.10388 0.00000 -0.00001 0.00000 -0.00001 2.10387 A66 2.09121 -0.00000 0.00003 -0.00001 0.00002 2.09122 A67 2.09784 -0.00001 0.00004 -0.00002 0.00002 2.09786 A68 2.09150 0.00001 -0.00002 0.00002 -0.00000 2.09150 A69 2.09384 -0.00000 -0.00002 -0.00000 -0.00002 2.09383 A70 2.08923 -0.00000 -0.00002 -0.00000 -0.00002 2.08921 A71 2.09061 -0.00000 0.00002 -0.00000 0.00002 2.09062 A72 2.10335 0.00000 0.00000 0.00000 0.00001 2.10336 A73 2.10549 0.00001 0.00000 0.00002 0.00002 2.10551 A74 2.07599 -0.00001 0.00001 -0.00001 -0.00001 2.07598 A75 2.10171 -0.00000 -0.00001 -0.00000 -0.00001 2.10170 A76 3.14125 -0.00002 -0.00001 -0.00012 -0.00013 3.14112 A77 3.14159 0.00001 -0.00012 0.00056 0.00044 3.14203 D1 0.01090 -0.00001 0.00008 -0.00037 -0.00030 0.01060 D2 3.14025 -0.00000 0.00003 -0.00017 -0.00014 3.14011 D3 -0.01222 0.00001 -0.00007 0.00037 0.00030 -0.01192 D4 3.12492 0.00000 -0.00010 0.00015 0.00005 3.12496 D5 -0.87806 0.00000 -0.00032 0.00010 -0.00023 -0.87829 D6 1.67369 0.00001 -0.00036 0.00017 -0.00020 1.67349 D7 2.89425 -0.00000 -0.00041 0.00010 -0.00031 2.89395 D8 -0.00766 0.00001 -0.00007 0.00026 0.00020 -0.00746 D9 3.13397 0.00000 -0.00002 -0.00000 -0.00002 3.13395 D10 0.00690 -0.00000 0.00002 -0.00014 -0.00011 0.00679 D11 -3.12531 0.00000 -0.00007 0.00001 -0.00006 -3.12537 D12 -0.00050 0.00000 -0.00006 0.00017 0.00011 -0.00039 D13 3.13424 -0.00000 0.00021 -0.00005 0.00016 3.13440 D14 0.00516 -0.00000 0.00008 -0.00027 -0.00019 0.00497 D15 -3.13647 0.00000 0.00003 -0.00001 0.00002 -3.13645 D16 -0.00428 0.00000 0.00002 -0.00002 0.00001 -0.00428 D17 3.12840 -0.00000 0.00011 -0.00016 -0.00005 3.12836 D18 -3.13808 0.00000 -0.00028 0.00023 -0.00005 -3.13813 D19 -0.00540 -0.00000 -0.00019 0.00009 -0.00010 -0.00550 D20 -0.85565 -0.00001 -0.00024 -0.00020 -0.00045 -0.85610 D21 -3.00546 -0.00000 -0.00037 -0.00014 -0.00050 -3.00597 D22 1.19941 0.00000 -0.00040 -0.00010 -0.00051 1.19890 D23 2.27745 -0.00001 0.00009 -0.00048 -0.00039 2.27706 D24 0.12764 -0.00001 -0.00003 -0.00041 -0.00045 0.12719 D25 -1.95067 -0.00000 -0.00007 -0.00038 -0.00045 -1.95112 D26 -0.00632 0.00000 -0.00006 0.00027 0.00021 -0.00611 D27 -3.13641 0.00000 -0.00002 0.00008 0.00006 -3.13635 D28 -0.00351 0.00000 0.00000 0.00003 0.00003 -0.00348 D29 -3.13758 -0.00000 0.00008 -0.00008 -0.00000 -3.13758 D30 1.19198 0.00000 0.00049 -0.00010 0.00039 1.19237 D31 -1.31937 -0.00000 0.00058 -0.00019 0.00039 -1.31898 D32 -2.62226 0.00000 0.00051 -0.00013 0.00037 -2.62189 D33 -2.98441 0.00000 0.00061 -0.00015 0.00046 -2.98396 D34 0.78742 -0.00000 0.00069 -0.00023 0.00046 0.78788 D35 -0.51548 0.00000 0.00062 -0.00018 0.00044 -0.51503 D36 -0.88049 0.00000 0.00057 -0.00011 0.00046 -0.88003 D37 2.89134 -0.00000 0.00065 -0.00019 0.00046 2.89181 D38 1.58845 0.00000 0.00058 -0.00014 0.00045 1.58890 D39 -0.04408 -0.00001 -0.00020 -0.00018 -0.00038 -0.04446 D40 -2.56308 -0.00000 0.00007 -0.00003 0.00004 -2.56304 D41 2.45612 -0.00000 -0.00033 -0.00009 -0.00042 2.45571 D42 -0.06287 0.00000 -0.00006 0.00007 0.00001 -0.06287 D43 0.07311 0.00000 -0.00006 0.00003 -0.00003 0.07308 D44 2.66178 0.00000 -0.00001 0.00001 -0.00000 2.66177 D45 -2.38801 0.00000 -0.00003 0.00002 -0.00001 -2.38802 D46 0.20066 0.00000 0.00002 0.00000 0.00002 0.20068 D47 -2.89067 0.00001 0.00077 0.00014 0.00090 -2.88977 D48 0.26576 0.00000 0.00072 0.00003 0.00075 0.26650 D49 -0.30221 -0.00000 0.00049 -0.00004 0.00045 -0.30176 D50 2.85422 -0.00000 0.00044 -0.00014 0.00030 2.85452 D51 2.27039 0.00000 0.00081 0.00011 0.00092 2.27131 D52 -0.85637 0.00000 0.00076 0.00001 0.00076 -0.85560 D53 0.10208 -0.00000 -0.00117 -0.00015 -0.00133 0.10076 D54 3.08626 -0.00000 -0.00092 -0.00016 -0.00108 3.08518 D55 -2.44599 -0.00000 -0.00086 -0.00001 -0.00087 -2.44686 D56 0.53819 -0.00000 -0.00061 -0.00001 -0.00062 0.53757 D57 1.27513 -0.00001 -0.00120 -0.00018 -0.00138 1.27375 D58 -2.02387 -0.00001 -0.00094 -0.00019 -0.00113 -2.02501 D59 -0.19207 -0.00000 -0.00034 -0.00004 -0.00038 -0.19245 D60 -2.54898 0.00000 -0.00027 -0.00004 -0.00031 -2.54929 D61 2.32689 0.00000 0.00001 0.00013 0.00014 2.32703 D62 -0.03002 0.00001 0.00008 0.00013 0.00021 -0.02982 D63 3.13788 0.00000 -0.00008 -0.00002 -0.00011 3.13777 D64 -0.20487 0.00000 -0.00029 0.00005 -0.00024 -0.20511 D65 -0.01866 0.00000 -0.00004 0.00008 0.00005 -0.01861 D66 2.92178 0.00000 -0.00024 0.00016 -0.00008 2.92169 D67 -2.82294 -0.00000 0.00001 0.00002 0.00003 -2.82291 D68 0.53502 0.00000 0.00006 0.00011 0.00017 0.53519 D69 0.51545 0.00000 0.00021 -0.00004 0.00018 0.51563 D70 -2.40977 0.00001 0.00026 0.00005 0.00032 -2.40946 D71 -0.28127 -0.00000 -0.00040 0.00001 -0.00039 -0.28166 D72 2.62743 -0.00000 -0.00046 -0.00007 -0.00053 2.62690 D73 2.72149 0.00000 0.00085 0.00002 0.00087 2.72237 D74 -0.25569 0.00001 0.00060 0.00002 0.00062 -0.25507 D75 -0.14219 -0.00001 0.00060 -0.00018 0.00042 -0.14177 D76 2.98649 -0.00000 0.00056 0.00003 0.00059 2.98708 D77 1.17402 0.00001 0.00066 -0.00012 0.00054 1.17456 D78 -1.98048 0.00001 0.00062 0.00009 0.00071 -1.97977 D79 -2.75498 -0.00000 0.00058 -0.00015 0.00043 -2.75455 D80 0.37370 0.00000 0.00053 0.00006 0.00060 0.37430 D81 0.01166 -0.00001 0.00006 -0.00031 -0.00025 0.01140 D82 -3.13813 -0.00000 -0.00003 -0.00019 -0.00022 -3.13835 D83 -3.12500 -0.00000 0.00009 -0.00007 0.00003 -3.12497 D84 0.00840 0.00000 0.00001 0.00005 0.00006 0.00846 D85 -3.00932 0.00000 0.00033 0.00014 0.00046 -3.00886 D86 0.13298 0.00000 0.00032 0.00014 0.00046 0.13344 D87 0.14081 0.00000 0.00041 0.00001 0.00043 0.14123 D88 -3.00008 0.00000 0.00040 0.00002 0.00042 -2.99965 D89 -3.13350 -0.00000 0.00003 -0.00000 0.00003 -3.13347 D90 0.01807 0.00000 0.00005 0.00003 0.00007 0.01814 D91 0.00739 0.00000 0.00004 -0.00001 0.00003 0.00742 D92 -3.12423 0.00000 0.00006 0.00002 0.00008 -3.12415 D93 3.13499 0.00000 -0.00003 0.00000 -0.00002 3.13497 D94 -0.00535 0.00000 -0.00002 0.00001 -0.00002 -0.00537 D95 -0.00591 0.00000 -0.00004 0.00001 -0.00003 -0.00594 D96 3.13693 0.00000 -0.00003 0.00001 -0.00002 3.13692 D97 -0.00379 -0.00000 -0.00002 0.00000 -0.00002 -0.00381 D98 -3.14056 0.00000 -0.00001 0.00001 0.00000 -3.14056 D99 3.12795 -0.00000 -0.00004 -0.00002 -0.00006 3.12789 D100 -0.00882 -0.00000 -0.00002 -0.00002 -0.00004 -0.00886 D101 -0.00135 0.00000 -0.00000 -0.00000 -0.00001 -0.00136 D102 -3.14009 -0.00000 0.00001 -0.00003 -0.00002 -3.14011 D103 3.13545 -0.00000 -0.00002 -0.00001 -0.00003 3.13543 D104 -0.00328 -0.00000 -0.00001 -0.00003 -0.00004 -0.00332 D105 0.00280 -0.00000 0.00001 0.00001 0.00002 0.00282 D106 -3.14006 0.00000 0.00001 -0.00000 0.00001 -3.14004 D107 3.14153 0.00000 -0.00000 0.00003 0.00003 3.14156 D108 -0.00133 0.00000 0.00000 0.00002 0.00003 -0.00130 D109 0.00088 -0.00000 0.00001 -0.00001 0.00000 0.00088 D110 3.14120 -0.00000 0.00001 -0.00001 -0.00001 3.14119 D111 -3.13944 -0.00000 0.00001 -0.00000 0.00000 -3.13944 D112 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.003331 0.000006 NO RMS Displacement 0.000816 0.000004 NO Predicted change in Energy=-7.572963D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.585164 5.330155 7.265237 2 9 0 -1.126062 7.963559 3.823017 3 9 0 3.876855 9.620754 3.832237 4 8 0 3.100843 5.639025 4.899626 5 1 0 3.273642 5.389016 3.970147 6 7 0 5.296558 7.402351 0.960750 7 7 0 4.412448 6.002577 2.487029 8 7 0 4.967162 7.072831 3.096209 9 7 0 2.037854 7.549035 8.474991 10 7 0 -0.336969 9.378725 15.477472 11 6 0 4.632300 6.248072 1.207638 12 6 0 5.485259 7.895855 2.170832 13 6 0 4.926717 7.188927 4.545133 14 6 0 3.519945 6.944413 5.055859 15 6 0 2.407675 8.019777 4.910970 16 6 0 1.048031 7.531676 4.566653 17 6 0 0.103483 8.391089 4.141188 18 6 0 0.339836 9.822941 4.265916 19 6 0 1.628883 10.190787 4.202913 20 6 0 2.656087 9.360248 4.347359 21 6 0 3.044876 7.597402 6.287260 22 6 0 2.262009 6.935378 7.351153 23 6 0 0.958750 5.543951 8.847072 24 6 0 1.299657 6.773163 9.341266 25 6 0 0.947474 7.316402 10.666624 26 6 0 0.337395 6.517836 11.642554 27 6 0 0.003278 7.043901 12.880167 28 6 0 0.282562 8.386731 13.159806 29 6 0 0.897017 9.193019 12.196074 30 6 0 1.225729 8.657093 10.959948 31 6 0 -0.060787 8.936680 14.443759 32 1 0 4.301124 5.570709 0.434121 33 1 0 5.971938 8.826432 2.424165 34 1 0 0.817819 6.478980 4.673766 35 1 0 -0.478306 10.458121 4.599622 36 1 0 3.667871 8.390832 6.688144 37 1 0 0.378205 4.763102 9.315755 38 1 0 0.127918 5.472680 11.441623 39 1 0 -0.467927 6.423034 13.633709 40 1 0 1.111577 10.231915 12.420356 41 1 0 1.701625 9.271236 10.204780 42 1 0 5.298171 8.174445 4.815733 43 1 0 5.571315 6.421143 4.982366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112186 0.000000 3 F 5.953703 5.270253 0.000000 4 O 2.826446 4.942598 4.194720 0.000000 5 H 3.702978 5.099737 4.276739 0.977904 0.000000 6 N 7.603618 7.053905 3.896448 4.842027 4.147551 7 N 5.592580 6.025397 3.897133 2.770036 1.967987 8 N 5.644079 6.200728 2.867476 2.965006 2.543032 9 N 2.567462 5.641194 5.406396 4.190623 5.146502 10 N 9.355550 11.766550 12.386540 11.734340 12.703261 11 C 6.842669 6.553002 4.339839 4.043152 3.196152 12 C 6.909886 6.814974 2.884876 4.269079 3.796449 13 C 4.692544 6.144725 2.743031 2.421090 2.510567 14 C 3.351202 4.913648 2.964362 1.379888 1.912772 15 C 3.667856 3.697850 2.425960 2.479635 2.925057 16 C 3.523856 2.337990 3.592473 2.811945 3.146451 17 C 4.617833 1.340074 3.980686 4.139233 4.369394 18 C 5.543635 2.408800 3.569238 5.052712 5.324884 19 C 5.745040 3.562946 2.348557 4.834316 5.080986 20 C 5.089453 4.065751 1.350366 3.788180 4.036626 21 C 2.868380 4.858322 3.288355 2.400812 3.209099 22 C 1.744202 4.998392 4.711872 2.897267 3.853030 23 C 1.714732 5.953325 7.091138 4.492208 5.400661 24 C 2.544343 6.144284 6.715662 4.925312 5.887393 25 C 3.990146 7.180065 7.784610 6.380350 7.346339 26 C 4.704085 8.085604 9.119042 7.340030 8.292263 27 C 6.080027 9.173503 10.173977 8.675115 9.634437 28 C 6.766488 9.451927 10.072005 9.150036 10.118433 29 C 6.301461 8.701294 8.889103 8.409868 9.369347 30 C 4.984837 7.546370 7.665597 7.025119 7.983208 31 C 8.200448 10.718299 11.339197 10.581158 11.549930 32 H 7.355165 6.831156 5.303778 4.624508 3.686761 33 H 7.409704 7.285804 2.646315 4.952843 4.635373 34 H 2.936722 2.589677 4.465044 2.443099 2.777439 35 H 6.136729 2.691754 4.500832 6.010323 6.337916 36 H 3.746792 5.601189 3.116502 3.330579 4.068640 37 H 2.446002 6.532681 8.118270 5.261387 6.111535 38 H 4.425617 8.112960 9.442659 7.187745 8.107129 39 H 6.779896 9.952690 11.188002 9.467576 10.414075 40 H 7.129290 9.168790 9.043012 9.034002 9.976684 41 H 4.917987 7.101601 6.742632 6.579926 7.510894 42 H 5.279817 6.503901 2.253711 3.356134 3.545750 43 H 4.721351 6.969792 3.798882 2.592641 2.714623 6 7 8 9 10 6 N 0.000000 7 N 2.251787 0.000000 8 N 2.185697 1.350648 0.000000 9 N 8.191733 6.624645 6.143200 0.000000 10 N 15.696430 14.237519 13.665527 7.617236 0.000000 11 C 1.354456 1.321153 2.087837 7.825476 15.431228 12 C 1.320399 2.198956 1.342429 7.193560 14.600134 13 C 3.609728 2.430574 1.454130 4.890705 12.329543 14 C 4.487313 2.877933 2.439499 3.775265 11.375926 15 C 4.932657 3.736804 3.277352 3.613947 11.001399 16 C 5.573979 4.240552 4.210977 4.031769 11.152390 17 C 6.169345 5.196961 5.146373 4.820031 11.387746 18 C 6.430589 5.860528 5.508490 5.076439 11.240746 19 C 5.633723 5.313529 4.700058 5.039521 11.473434 20 C 4.719595 4.221325 3.484067 4.549731 11.525543 21 C 5.786176 4.342289 3.762069 2.408859 9.953391 22 C 7.089697 5.399463 5.043936 1.299936 8.874779 23 C 9.190447 7.251794 7.174766 2.307222 7.768306 24 C 9.306135 7.567287 7.248526 1.377441 6.864439 25 C 10.636067 8.979864 8.574871 2.458923 5.389548 26 C 11.810022 10.034699 9.735645 3.740105 4.831775 27 C 13.046831 11.337656 10.971181 4.878548 3.509012 28 C 13.225964 11.689666 11.178004 5.072501 2.596045 29 C 12.198154 10.807531 10.191605 4.225003 3.510667 30 C 10.868762 9.433556 8.851361 2.839428 4.834335 31 C 14.589272 13.098938 12.550741 6.477348 1.157689 32 H 2.150148 2.100794 3.128369 8.584390 16.196151 33 H 2.150751 3.226471 2.129866 7.329478 14.508485 34 H 5.890518 4.234399 4.478659 4.133136 11.245538 35 H 7.478514 6.945098 6.585860 5.460067 10.932186 36 H 6.035956 4.889532 4.040703 2.560938 9.709118 37 H 10.047982 8.027634 8.066978 3.350036 7.731896 38 H 11.844289 9.940963 9.778789 4.093899 5.635724 39 H 13.956799 12.175521 11.874398 5.844586 3.486076 40 H 12.523700 11.289553 10.572845 4.860220 3.488865 41 H 10.092986 8.808880 8.125792 2.463980 5.654087 42 H 3.931543 3.305204 2.068787 4.940746 12.119314 43 H 4.148694 2.782961 2.085015 5.094695 12.401708 11 12 13 14 15 11 C 0.000000 12 C 2.090567 0.000000 13 C 3.480052 2.539493 0.000000 14 C 4.065837 3.618160 1.516455 0.000000 15 C 4.669322 4.122528 2.677634 1.553881 0.000000 16 C 5.077165 5.055846 3.893860 2.587385 1.485069 17 C 5.805895 5.752484 4.987179 3.821218 2.457587 18 C 6.368517 5.880342 5.296742 4.361539 2.818412 19 C 5.791131 4.926226 4.472582 3.852607 2.412705 20 C 4.842408 3.858229 3.147938 2.661669 1.475204 21 C 5.490279 4.794739 2.596764 1.472561 1.574357 22 C 6.620683 6.176373 3.877976 2.617414 2.674254 23 C 8.505981 8.401960 6.079259 4.784800 4.870524 24 C 8.805574 8.378235 6.027546 4.829463 4.733843 25 C 10.207434 9.649132 7.302279 6.183581 5.979505 26 C 11.287447 10.867979 8.478539 7.327697 7.201119 27 C 12.582095 12.061003 9.681635 8.578848 8.381024 28 C 12.897612 12.168260 9.859791 8.845048 8.526080 29 C 11.973754 11.101355 8.876472 7.932128 7.532020 30 C 10.607340 9.796512 7.550012 6.561629 6.196233 31 C 14.298552 13.508023 11.221080 10.243214 9.889797 32 H 1.080197 3.134429 4.462109 4.884441 5.442909 33 H 3.150001 1.080281 2.876180 4.059566 4.420278 34 H 5.159228 5.482446 4.171764 2.768412 2.226648 35 H 7.439648 6.930248 6.317030 5.342312 3.790955 36 H 5.963010 4.894283 2.760754 2.185948 2.210006 37 H 9.275992 9.324488 7.023704 5.724977 5.841816 38 H 11.208263 10.978181 8.575287 7.379013 7.371189 39 H 13.433174 13.000276 10.596744 9.473883 9.322277 40 H 12.409333 11.385913 9.264675 8.416871 7.935005 41 H 9.933627 8.986205 6.838774 5.935637 5.485352 42 H 4.143989 2.666105 1.087404 2.175483 2.896197 43 H 3.893620 3.175989 1.093696 2.118332 3.545328 16 17 18 19 20 16 C 0.000000 17 C 1.346025 0.000000 18 C 2.416998 1.456578 0.000000 19 C 2.746010 2.359992 1.341984 0.000000 20 C 2.444916 2.738167 2.363416 1.328837 0.000000 21 C 2.636703 3.726574 4.044267 3.615963 2.649905 22 C 3.095602 4.133062 4.642354 4.572740 3.880472 23 C 4.720277 5.566240 6.299190 6.603816 6.139421 24 C 4.841032 5.575780 5.998464 6.179904 5.785500 25 C 6.104597 6.666978 6.900799 7.106755 6.857826 26 C 7.183402 7.735263 8.083224 8.396831 8.165507 27 C 8.393089 8.842777 9.057684 9.372311 9.231016 28 C 8.669449 9.020397 9.009287 9.235428 9.178266 29 C 7.809670 8.133510 7.974626 8.088374 8.045161 30 C 6.494026 6.915612 6.852304 6.940625 6.801962 31 C 10.037965 10.318315 10.224209 10.454793 10.464134 32 H 5.613005 6.270333 6.961029 6.533742 5.690359 33 H 5.523722 6.129963 6.008797 4.887488 3.870207 34 H 1.082884 2.109521 3.402482 3.828451 3.433289 35 H 3.300738 2.195736 1.088195 2.160807 3.330672 36 H 3.478856 4.380850 4.358204 3.684248 2.728140 37 H 5.537837 6.325655 7.148728 7.560762 7.141951 38 H 7.235419 7.862192 8.394072 8.769969 8.475459 39 H 9.259520 9.711215 9.998369 10.369787 10.228537 40 H 8.305178 8.541049 8.201081 8.233812 8.265506 41 H 5.936475 6.332130 6.117921 6.072337 5.935343 42 H 4.305680 5.242778 5.254038 4.231413 2.933617 43 H 4.676131 5.872432 6.281234 5.510039 4.188093 21 22 23 24 25 21 C 0.000000 22 C 1.477506 0.000000 23 C 3.888602 2.423289 0.000000 24 C 3.612770 2.216525 1.367994 0.000000 25 C 4.863835 3.586856 2.540173 1.475031 0.000000 26 C 6.097138 4.721717 3.024773 2.507403 1.400837 27 C 7.281765 5.973578 4.407792 3.778587 2.421886 28 C 7.448846 6.305956 5.209443 4.268411 2.793504 29 C 6.486399 5.516648 4.953314 3.764008 2.421457 30 C 5.125062 4.130567 3.771893 2.484913 1.400327 31 C 8.829909 7.726944 6.623667 5.706755 4.231860 32 H 6.320196 7.339321 9.052620 9.475860 10.908645 33 H 5.000170 6.450958 8.784103 8.596069 9.770545 34 H 2.968840 3.076098 4.279092 4.701517 6.052474 35 H 4.841967 5.243087 6.652445 6.262846 6.979381 36 H 1.085524 2.129408 4.483865 3.906961 4.937942 37 H 4.931143 3.482408 1.080010 2.211351 2.944191 38 H 6.292102 4.840019 2.725263 2.734178 2.161390 39 H 8.227347 6.869174 5.071497 4.655321 3.406620 40 H 6.949328 6.155280 5.896500 4.634558 3.406276 41 H 4.466879 3.730074 4.035825 2.673500 2.145558 42 H 2.752400 4.145107 6.480877 6.199366 7.341507 43 H 3.077211 4.102084 6.081215 6.113181 7.381882 26 27 28 29 30 26 C 0.000000 27 C 1.385663 0.000000 28 C 2.407868 1.399782 0.000000 29 C 2.788578 2.425997 1.398726 0.000000 30 C 2.414852 2.789984 2.408741 1.386822 0.000000 31 C 3.722379 2.455918 1.438356 2.456662 3.724276 32 H 11.926323 13.249371 13.638983 12.769206 11.391965 33 H 11.047913 12.170878 12.157973 11.017232 9.768048 34 H 6.985437 8.266053 8.714292 7.997337 6.665332 35 H 8.111357 8.969740 8.840040 7.822920 6.826506 36 H 6.256706 7.320151 7.303611 6.217590 4.927805 37 H 2.914576 4.248252 5.283612 5.309385 4.311014 38 H 1.084714 2.133935 3.386408 3.873194 3.402600 39 H 2.149936 1.084129 2.154977 3.406272 3.874079 40 H 3.872817 3.406344 2.153777 1.084270 2.150787 41 H 3.392570 3.873383 3.395330 2.149131 1.083479 42 H 8.599949 9.713347 9.737810 8.653154 7.387091 43 H 8.471209 9.683291 9.935037 9.031608 7.721080 31 32 33 34 35 31 C 0.000000 32 H 15.054102 0.000000 33 H 13.449036 4.165528 0.000000 34 H 10.112616 5.561741 6.093945 0.000000 35 H 9.969761 8.005069 7.000047 4.185570 0.000000 36 H 8.622668 6.889623 4.866208 3.979409 5.081967 37 H 6.626303 9.742944 9.761891 4.968457 7.443706 38 H 4.587779 11.772441 11.256765 6.876954 8.487350 39 H 2.672145 14.060563 13.149222 9.051897 9.894279 40 H 2.673244 13.250278 11.203674 8.612808 7.983907 41 H 4.602930 10.766479 8.886585 6.258588 6.130138 42 H 11.045285 5.193464 2.568783 4.792526 6.215268 43 H 11.294532 4.798245 3.534162 4.763854 7.282966 36 37 38 39 40 36 H 0.000000 37 H 5.557578 0.000000 38 H 6.606243 2.255097 0.000000 39 H 8.319731 4.702769 2.462405 0.000000 40 H 6.540832 6.331216 4.957400 4.298213 0.000000 41 H 4.124071 4.781745 4.293642 4.957496 2.485928 42 H 2.492112 7.489561 8.827993 10.680450 8.921381 43 H 3.226833 6.963889 8.500127 10.550743 9.472852 41 42 43 41 H 0.000000 42 H 6.571143 0.000000 43 H 7.097263 1.782257 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257081 0.0636740 0.0617334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7172888483 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000204 0.000189 -0.000141 Rot= 1.000000 -0.000005 0.000011 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36372972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2151. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1938 29. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2457. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2495 1722. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487868 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018328 0.000004878 0.000003977 2 9 -0.000030318 -0.000020288 -0.000005428 3 9 -0.000021714 0.000009076 0.000005503 4 8 0.000000327 0.000044991 0.000013681 5 1 0.000007552 -0.000014987 -0.000022704 6 7 0.000004063 -0.000019423 -0.000009645 7 7 0.000021766 0.000010134 0.000016124 8 7 -0.000001933 -0.000032378 -0.000011697 9 7 -0.000004699 -0.000013501 0.000011488 10 7 -0.000008120 -0.000008808 -0.000019041 11 6 -0.000017781 0.000021735 -0.000004482 12 6 -0.000008863 0.000007993 0.000034332 13 6 -0.000026700 0.000014060 0.000004864 14 6 0.000040314 -0.000037694 -0.000016531 15 6 -0.000041795 0.000021842 0.000023174 16 6 -0.000010958 -0.000009802 -0.000005705 17 6 0.000051731 0.000037922 0.000011224 18 6 -0.000007930 -0.000027159 -0.000006787 19 6 -0.000011893 -0.000000102 0.000001316 20 6 0.000030337 0.000005382 -0.000012752 21 6 -0.000009950 -0.000001546 0.000000781 22 6 -0.000009706 -0.000019056 -0.000006254 23 6 -0.000003676 0.000026153 0.000001439 24 6 0.000013333 0.000003542 -0.000008483 25 6 0.000003335 0.000014216 0.000011173 26 6 0.000009966 0.000011904 -0.000011529 27 6 0.000005408 0.000017744 -0.000000594 28 6 -0.000005540 -0.000016774 -0.000024153 29 6 -0.000011941 -0.000006297 0.000021053 30 6 -0.000005108 -0.000038889 -0.000017008 31 6 0.000013184 0.000016499 0.000046889 32 1 0.000001822 -0.000000665 -0.000011229 33 1 0.000000997 0.000011463 -0.000004654 34 1 -0.000003609 -0.000005262 -0.000000585 35 1 0.000002179 0.000007841 0.000001606 36 1 0.000003897 0.000011749 0.000000101 37 1 -0.000002707 -0.000010972 -0.000002793 38 1 0.000001752 -0.000010847 -0.000003038 39 1 -0.000000352 -0.000002784 0.000004448 40 1 -0.000001266 0.000001698 0.000002116 41 1 0.000003837 0.000003668 -0.000007527 42 1 0.000000992 0.000002511 -0.000000491 43 1 0.000011439 -0.000009767 -0.000002179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051731 RMS 0.000016282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034461 RMS 0.000008111 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= -6.81D-08 DEPred=-7.57D-08 R= 9.00D-01 Trust test= 9.00D-01 RLast= 4.43D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00158 0.00659 0.01057 0.01101 0.01172 Eigenvalues --- 0.01448 0.01465 0.01664 0.01720 0.01787 Eigenvalues --- 0.01849 0.01857 0.01936 0.02041 0.02092 Eigenvalues --- 0.02094 0.02146 0.02152 0.02181 0.02182 Eigenvalues --- 0.02206 0.02211 0.02213 0.02289 0.02341 Eigenvalues --- 0.02383 0.02429 0.02439 0.02528 0.02547 Eigenvalues --- 0.02569 0.02656 0.02923 0.03150 0.03586 Eigenvalues --- 0.04352 0.04811 0.05736 0.05918 0.07138 Eigenvalues --- 0.08175 0.09169 0.09213 0.11259 0.12851 Eigenvalues --- 0.13732 0.15561 0.15812 0.15971 0.15989 Eigenvalues --- 0.16000 0.16001 0.16008 0.16047 0.16231 Eigenvalues --- 0.16366 0.17670 0.17905 0.20306 0.21126 Eigenvalues --- 0.21976 0.22385 0.22930 0.23201 0.23294 Eigenvalues --- 0.23666 0.24090 0.24328 0.24603 0.24637 Eigenvalues --- 0.24999 0.25087 0.25596 0.26030 0.26710 Eigenvalues --- 0.29243 0.30200 0.30457 0.31486 0.32910 Eigenvalues --- 0.33403 0.33452 0.34365 0.34466 0.34969 Eigenvalues --- 0.35044 0.35149 0.35231 0.35298 0.35397 Eigenvalues --- 0.35436 0.35521 0.35587 0.35694 0.35855 Eigenvalues --- 0.35916 0.36015 0.37531 0.40279 0.41955 Eigenvalues --- 0.42478 0.43485 0.44053 0.45735 0.46362 Eigenvalues --- 0.46924 0.47756 0.48250 0.48654 0.49796 Eigenvalues --- 0.50807 0.51641 0.51994 0.52632 0.54623 Eigenvalues --- 0.55219 0.56029 0.58430 0.59298 0.60901 Eigenvalues --- 0.64204 0.68347 1.30275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-8.35131760D-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: 0.93123 0.56877 -0.57685 0.07684 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029696 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29606 -0.00002 0.00004 -0.00006 -0.00002 3.29605 R2 3.24037 0.00000 -0.00001 0.00001 0.00000 3.24038 R3 2.53237 0.00003 -0.00002 0.00006 0.00005 2.53242 R4 2.55182 -0.00002 0.00001 -0.00004 -0.00003 2.55179 R5 1.84797 0.00003 -0.00006 0.00005 -0.00002 1.84796 R6 2.60761 -0.00003 0.00004 -0.00007 -0.00003 2.60758 R7 2.55955 -0.00001 0.00002 -0.00002 0.00001 2.55956 R8 2.49519 0.00001 0.00001 0.00001 0.00002 2.49521 R9 2.55236 -0.00001 0.00001 -0.00004 -0.00004 2.55232 R10 2.49662 0.00001 -0.00001 0.00002 0.00001 2.49662 R11 2.53682 -0.00001 -0.00000 -0.00001 -0.00002 2.53681 R12 2.74791 -0.00001 0.00001 -0.00001 -0.00001 2.74790 R13 2.45652 -0.00000 -0.00000 0.00000 0.00000 2.45652 R14 2.60299 -0.00002 0.00001 -0.00003 -0.00002 2.60297 R15 2.18771 -0.00002 0.00001 -0.00001 -0.00001 2.18771 R16 2.04128 0.00001 -0.00001 0.00002 0.00001 2.04129 R17 2.04143 0.00001 -0.00001 0.00002 0.00001 2.04144 R18 2.86568 -0.00002 0.00002 -0.00006 -0.00004 2.86565 R19 2.05490 0.00000 -0.00001 0.00000 -0.00001 2.05489 R20 2.06679 0.00001 -0.00001 0.00003 0.00002 2.06681 R21 2.93641 0.00003 0.00002 0.00011 0.00013 2.93654 R22 2.78274 0.00001 -0.00001 0.00001 0.00000 2.78274 R23 2.80637 0.00000 -0.00002 0.00001 -0.00001 2.80636 R24 2.78773 0.00002 0.00001 0.00001 0.00003 2.78776 R25 2.97510 0.00000 -0.00005 0.00001 -0.00004 2.97506 R26 2.54362 -0.00001 0.00000 -0.00001 -0.00001 2.54361 R27 2.04635 0.00001 -0.00000 0.00001 0.00001 2.04636 R28 2.75253 -0.00002 0.00001 -0.00005 -0.00005 2.75249 R29 2.53598 -0.00001 0.00001 -0.00000 0.00001 2.53599 R30 2.05639 0.00000 -0.00001 0.00001 0.00000 2.05639 R31 2.51114 0.00000 -0.00001 0.00002 0.00001 2.51115 R32 2.79208 -0.00000 0.00001 -0.00000 0.00001 2.79209 R33 2.05134 0.00001 -0.00001 0.00002 0.00002 2.05136 R34 2.58513 -0.00001 0.00000 -0.00001 -0.00001 2.58512 R35 2.04092 0.00001 -0.00001 0.00002 0.00001 2.04093 R36 2.78741 -0.00000 -0.00000 0.00000 0.00000 2.78741 R37 2.64720 -0.00001 0.00001 -0.00002 -0.00001 2.64718 R38 2.64623 -0.00003 0.00001 -0.00005 -0.00004 2.64619 R39 2.61852 0.00001 0.00001 0.00001 0.00002 2.61855 R40 2.04981 0.00001 -0.00001 0.00002 0.00001 2.04982 R41 2.64520 -0.00001 -0.00000 -0.00002 -0.00002 2.64518 R42 2.04871 0.00000 -0.00001 0.00001 0.00000 2.04871 R43 2.64321 -0.00001 0.00001 -0.00002 -0.00001 2.64320 R44 2.71810 0.00003 -0.00002 0.00006 0.00004 2.71814 R45 2.62071 0.00002 -0.00000 0.00004 0.00003 2.62075 R46 2.04897 0.00000 -0.00001 0.00001 -0.00000 2.04897 R47 2.04748 0.00001 -0.00001 0.00002 0.00002 2.04749 A1 1.55237 -0.00000 -0.00002 0.00001 -0.00001 1.55236 A2 1.87109 0.00002 0.00002 0.00005 0.00006 1.87115 A3 1.79420 0.00000 -0.00003 -0.00002 -0.00004 1.79416 A4 1.79382 0.00000 0.00000 -0.00004 -0.00003 1.79379 A5 1.91071 0.00001 -0.00001 0.00004 0.00003 1.91074 A6 2.09584 0.00001 -0.00003 0.00005 0.00002 2.09586 A7 2.27660 -0.00002 0.00004 -0.00009 -0.00005 2.27655 A8 1.95004 0.00001 -0.00002 0.00002 0.00001 1.95005 A9 2.00037 -0.00000 0.00001 0.00003 0.00004 2.00041 A10 2.15823 -0.00000 0.00000 -0.00005 -0.00005 2.15818 A11 2.12458 0.00001 -0.00001 0.00002 0.00001 2.12459 A12 1.92564 -0.00001 0.00002 -0.00002 0.00001 1.92564 A13 2.21587 -0.00000 0.00002 -0.00004 -0.00002 2.21585 A14 2.14164 0.00001 -0.00004 0.00005 0.00001 2.14165 A15 1.92678 -0.00001 0.00001 -0.00002 -0.00001 1.92677 A16 1.88685 0.00000 0.00002 -0.00002 0.00000 1.88685 A17 1.90276 -0.00000 -0.00001 -0.00003 -0.00004 1.90272 A18 1.95974 0.00000 0.00002 -0.00000 0.00001 1.95976 A19 1.87435 0.00001 -0.00004 0.00006 0.00002 1.87437 A20 1.91285 -0.00000 -0.00000 0.00001 0.00001 1.91286 A21 1.97812 -0.00001 -0.00004 0.00001 -0.00003 1.97809 A22 2.01166 -0.00001 0.00001 -0.00005 -0.00004 2.01163 A23 2.00005 0.00001 -0.00002 0.00003 0.00000 2.00005 A24 2.11886 0.00001 0.00004 0.00003 0.00007 2.11894 A25 2.10530 0.00000 0.00005 -0.00001 0.00004 2.10534 A26 2.03701 -0.00000 -0.00004 -0.00004 -0.00008 2.03693 A27 2.14591 0.00000 -0.00003 -0.00000 -0.00004 2.14588 A28 1.94362 -0.00000 0.00001 0.00001 0.00002 1.94364 A29 2.07723 0.00000 0.00005 0.00002 0.00007 2.07730 A30 2.10554 -0.00000 0.00001 0.00001 0.00002 2.10555 A31 2.10122 -0.00001 0.00004 -0.00004 0.00001 2.10123 A32 2.08428 0.00001 -0.00002 0.00003 0.00001 2.08429 A33 2.09759 -0.00000 -0.00002 0.00000 -0.00001 2.09758 A34 2.11204 -0.00002 0.00000 -0.00006 -0.00006 2.11199 A35 2.07468 0.00000 0.00003 0.00000 0.00003 2.07471 A36 2.07912 0.00001 -0.00004 0.00006 0.00002 2.07913 A37 2.00567 -0.00000 0.00001 0.00001 0.00002 2.00569 A38 2.06923 0.00001 -0.00002 0.00005 0.00003 2.06927 A39 2.18533 -0.00001 -0.00000 -0.00006 -0.00006 2.18527 A40 2.17256 0.00000 -0.00001 -0.00000 -0.00001 2.17254 A41 2.06379 0.00002 -0.00003 0.00005 0.00001 2.06381 A42 2.13741 -0.00001 0.00001 -0.00004 -0.00003 2.13738 A43 2.07064 -0.00001 0.00004 -0.00001 0.00003 2.07067 A44 2.18265 -0.00001 0.00002 0.00001 0.00003 2.18268 A45 2.03508 0.00000 -0.00002 -0.00001 -0.00004 2.03505 A46 2.13557 -0.00001 -0.00001 -0.00000 -0.00001 2.13556 A47 1.93802 0.00000 -0.00001 -0.00004 -0.00005 1.93797 A48 1.94515 0.00000 0.00000 0.00000 0.00001 1.94516 A49 1.99339 0.00000 0.00002 -0.00001 0.00000 1.99339 A50 2.19261 0.00001 -0.00002 0.00004 0.00002 2.19263 A51 2.09713 -0.00001 0.00000 -0.00003 -0.00002 2.09710 A52 1.93291 0.00000 0.00002 -0.00001 0.00001 1.93292 A53 2.10198 -0.00001 0.00001 -0.00004 -0.00003 2.10194 A54 2.24829 0.00001 -0.00003 0.00005 0.00002 2.24831 A55 1.99598 -0.00000 -0.00000 -0.00001 -0.00001 1.99597 A56 2.07784 -0.00000 -0.00000 -0.00000 -0.00000 2.07784 A57 2.20934 0.00001 0.00000 0.00001 0.00002 2.20935 A58 2.11767 0.00001 -0.00000 0.00001 0.00001 2.11768 A59 2.08676 -0.00000 0.00000 -0.00001 -0.00001 2.08676 A60 2.07875 -0.00000 0.00000 -0.00000 -0.00000 2.07875 A61 2.10694 0.00000 -0.00000 0.00000 0.00000 2.10694 A62 2.09940 -0.00000 0.00001 -0.00001 -0.00000 2.09940 A63 2.07680 0.00000 -0.00001 0.00001 0.00000 2.07680 A64 2.08808 0.00000 -0.00001 0.00001 0.00000 2.08808 A65 2.10387 0.00000 -0.00000 0.00000 -0.00000 2.10387 A66 2.09122 -0.00000 0.00001 -0.00001 -0.00000 2.09122 A67 2.09786 -0.00001 0.00002 -0.00002 -0.00001 2.09785 A68 2.09150 0.00001 -0.00001 0.00002 0.00001 2.09151 A69 2.09383 0.00000 -0.00001 0.00000 -0.00000 2.09382 A70 2.08921 0.00000 -0.00001 0.00001 -0.00000 2.08920 A71 2.09062 -0.00000 0.00001 -0.00001 0.00000 2.09063 A72 2.10336 0.00000 0.00000 -0.00000 0.00000 2.10336 A73 2.10551 0.00000 0.00000 0.00000 0.00001 2.10551 A74 2.07598 -0.00000 -0.00000 -0.00000 -0.00000 2.07598 A75 2.10170 0.00000 -0.00000 0.00000 -0.00000 2.10170 A76 3.14112 -0.00001 -0.00000 -0.00007 -0.00007 3.14105 A77 3.14203 -0.00002 -0.00022 -0.00003 -0.00025 3.14178 D1 0.01060 0.00001 0.00005 0.00007 0.00013 0.01073 D2 3.14011 0.00001 0.00004 0.00007 0.00011 3.14022 D3 -0.01192 -0.00001 -0.00005 -0.00009 -0.00014 -0.01206 D4 3.12496 -0.00000 -0.00005 -0.00001 -0.00006 3.12490 D5 -0.87829 0.00000 -0.00010 0.00013 0.00003 -0.87826 D6 1.67349 0.00001 -0.00007 0.00014 0.00007 1.67356 D7 2.89395 -0.00000 -0.00010 0.00010 0.00000 2.89395 D8 -0.00746 -0.00001 -0.00006 -0.00010 -0.00016 -0.00762 D9 3.13395 0.00000 -0.00001 0.00003 0.00002 3.13397 D10 0.00679 0.00001 0.00004 0.00005 0.00009 0.00688 D11 -3.12537 0.00001 -0.00003 0.00014 0.00011 -3.12527 D12 -0.00039 -0.00001 -0.00003 -0.00006 -0.00009 -0.00048 D13 3.13440 -0.00001 0.00007 -0.00025 -0.00018 3.13422 D14 0.00497 0.00001 0.00005 0.00010 0.00016 0.00512 D15 -3.13645 -0.00000 0.00000 -0.00003 -0.00002 -3.13647 D16 -0.00428 -0.00000 -0.00001 0.00001 -0.00000 -0.00428 D17 3.12836 -0.00000 0.00005 -0.00007 -0.00002 3.12834 D18 -3.13813 0.00000 -0.00011 0.00021 0.00010 -3.13803 D19 -0.00550 0.00000 -0.00005 0.00013 0.00008 -0.00541 D20 -0.85610 -0.00000 -0.00015 0.00002 -0.00013 -0.85623 D21 -3.00597 -0.00000 -0.00019 0.00005 -0.00014 -3.00611 D22 1.19890 0.00000 -0.00020 0.00006 -0.00013 1.19877 D23 2.27706 -0.00000 -0.00004 -0.00020 -0.00024 2.27682 D24 0.12719 -0.00000 -0.00008 -0.00018 -0.00026 0.12694 D25 -1.95112 -0.00000 -0.00008 -0.00016 -0.00024 -1.95137 D26 -0.00611 -0.00000 -0.00004 -0.00003 -0.00007 -0.00618 D27 -3.13635 -0.00000 -0.00003 -0.00003 -0.00006 -3.13641 D28 -0.00348 -0.00000 0.00000 -0.00004 -0.00004 -0.00352 D29 -3.13758 0.00000 0.00004 -0.00002 0.00002 -3.13756 D30 1.19237 -0.00000 0.00018 -0.00006 0.00012 1.19249 D31 -1.31898 -0.00000 0.00016 -0.00003 0.00013 -1.31885 D32 -2.62189 0.00000 0.00015 -0.00001 0.00014 -2.62175 D33 -2.98396 -0.00000 0.00022 -0.00009 0.00013 -2.98383 D34 0.78788 -0.00000 0.00021 -0.00007 0.00014 0.78802 D35 -0.51503 0.00000 0.00019 -0.00005 0.00015 -0.51489 D36 -0.88003 0.00000 0.00021 -0.00004 0.00016 -0.87987 D37 2.89181 0.00000 0.00019 -0.00002 0.00017 2.89198 D38 1.58890 0.00000 0.00017 0.00000 0.00018 1.58907 D39 -0.04446 -0.00000 -0.00012 -0.00001 -0.00013 -0.04459 D40 -2.56304 0.00000 -0.00000 0.00004 0.00004 -2.56300 D41 2.45571 -0.00000 -0.00012 -0.00001 -0.00013 2.45558 D42 -0.06287 0.00000 -0.00000 0.00004 0.00003 -0.06284 D43 0.07308 0.00001 -0.00002 0.00009 0.00007 0.07315 D44 2.66177 0.00000 -0.00002 0.00010 0.00008 2.66185 D45 -2.38802 0.00001 0.00002 0.00005 0.00007 -2.38795 D46 0.20068 0.00001 0.00002 0.00006 0.00007 0.20075 D47 -2.88977 -0.00000 0.00027 0.00006 0.00032 -2.88945 D48 0.26650 -0.00000 0.00022 0.00003 0.00026 0.26676 D49 -0.30176 -0.00000 0.00015 0.00001 0.00016 -0.30159 D50 2.85452 -0.00000 0.00011 -0.00001 0.00010 2.85461 D51 2.27131 0.00000 0.00027 0.00008 0.00035 2.27166 D52 -0.85560 0.00000 0.00023 0.00006 0.00029 -0.85532 D53 0.10076 -0.00000 -0.00041 -0.00005 -0.00046 0.10030 D54 3.08518 -0.00000 -0.00033 -0.00006 -0.00039 3.08480 D55 -2.44686 0.00000 -0.00029 0.00002 -0.00027 -2.44713 D56 0.53757 -0.00000 -0.00020 0.00000 -0.00020 0.53737 D57 1.27375 -0.00000 -0.00042 -0.00006 -0.00048 1.27327 D58 -2.02501 -0.00001 -0.00033 -0.00008 -0.00041 -2.02542 D59 -0.19245 -0.00001 -0.00011 -0.00011 -0.00022 -0.19266 D60 -2.54929 -0.00000 -0.00009 -0.00006 -0.00016 -2.54945 D61 2.32703 -0.00000 0.00002 -0.00002 -0.00001 2.32702 D62 -0.02982 -0.00000 0.00004 0.00002 0.00005 -0.02976 D63 3.13777 0.00000 -0.00003 0.00000 -0.00002 3.13775 D64 -0.20511 -0.00000 -0.00010 0.00003 -0.00007 -0.20518 D65 -0.01861 0.00000 0.00001 0.00003 0.00004 -0.01857 D66 2.92169 -0.00000 -0.00006 0.00005 -0.00001 2.92169 D67 -2.82291 -0.00000 0.00002 -0.00007 -0.00005 -2.82296 D68 0.53519 0.00000 0.00008 -0.00006 0.00001 0.53521 D69 0.51563 0.00000 0.00010 -0.00009 0.00001 0.51564 D70 -2.40946 0.00000 0.00015 -0.00008 0.00007 -2.40938 D71 -0.28166 0.00000 -0.00017 0.00012 -0.00005 -0.28170 D72 2.62690 0.00000 -0.00023 0.00013 -0.00010 2.62680 D73 2.72237 0.00000 0.00031 -0.00008 0.00023 2.72260 D74 -0.25507 -0.00000 0.00022 -0.00007 0.00015 -0.25492 D75 -0.14177 -0.00000 0.00019 -0.00005 0.00014 -0.14163 D76 2.98708 -0.00000 0.00017 -0.00005 0.00012 2.98720 D77 1.17456 0.00000 0.00022 0.00001 0.00023 1.17479 D78 -1.97977 0.00000 0.00021 0.00001 0.00021 -1.97956 D79 -2.75455 0.00000 0.00020 -0.00005 0.00015 -2.75441 D80 0.37430 -0.00000 0.00018 -0.00005 0.00013 0.37443 D81 0.01140 0.00001 0.00004 0.00010 0.00013 0.01153 D82 -3.13835 0.00000 -0.00000 0.00007 0.00007 -3.13828 D83 -3.12497 0.00000 0.00004 0.00001 0.00005 -3.12493 D84 0.00846 -0.00000 -0.00000 -0.00002 -0.00002 0.00844 D85 -3.00886 0.00000 0.00010 0.00005 0.00016 -3.00871 D86 0.13344 0.00000 0.00010 0.00007 0.00016 0.13360 D87 0.14123 0.00000 0.00014 0.00008 0.00022 0.14146 D88 -2.99965 0.00000 0.00014 0.00009 0.00023 -2.99942 D89 -3.13347 0.00000 0.00001 0.00000 0.00001 -3.13346 D90 0.01814 0.00000 0.00002 0.00002 0.00004 0.01818 D91 0.00742 -0.00000 0.00002 -0.00001 0.00000 0.00743 D92 -3.12415 0.00000 0.00002 0.00000 0.00003 -3.12412 D93 3.13497 -0.00000 -0.00001 -0.00000 -0.00001 3.13496 D94 -0.00537 -0.00000 -0.00001 -0.00001 -0.00001 -0.00538 D95 -0.00594 0.00000 -0.00001 0.00001 -0.00000 -0.00594 D96 3.13692 -0.00000 -0.00001 0.00001 -0.00000 3.13691 D97 -0.00381 -0.00000 -0.00001 0.00001 -0.00001 -0.00382 D98 -3.14056 0.00000 -0.00000 0.00001 0.00001 -3.14055 D99 3.12789 -0.00000 -0.00002 -0.00001 -0.00003 3.12786 D100 -0.00886 -0.00000 -0.00001 -0.00001 -0.00002 -0.00887 D101 -0.00136 0.00000 0.00000 0.00000 0.00001 -0.00135 D102 -3.14011 0.00000 0.00001 -0.00000 0.00001 -3.14010 D103 3.13543 0.00000 -0.00001 -0.00000 -0.00001 3.13542 D104 -0.00332 0.00000 -0.00000 -0.00001 -0.00001 -0.00333 D105 0.00282 -0.00000 -0.00000 -0.00000 -0.00000 0.00281 D106 -3.14004 -0.00000 0.00000 -0.00000 0.00000 -3.14004 D107 3.14156 -0.00000 -0.00001 0.00000 -0.00001 3.14155 D108 -0.00130 -0.00000 -0.00000 0.00000 0.00000 -0.00130 D109 0.00088 0.00000 0.00001 -0.00000 0.00000 0.00088 D110 3.14119 0.00000 0.00000 0.00000 0.00000 3.14120 D111 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D112 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.001440 0.000006 NO RMS Displacement 0.000297 0.000004 NO Predicted change in Energy=-3.473881D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.585366 5.329903 7.265416 2 9 0 -1.125852 7.963415 3.822730 3 9 0 3.877128 9.620838 3.832913 4 8 0 3.100770 5.638921 4.899539 5 1 0 3.273518 5.388923 3.970056 6 7 0 5.296212 7.402901 0.960765 7 7 0 4.412299 6.002709 2.486826 8 7 0 4.967087 7.072800 3.096182 9 7 0 2.037977 7.548853 8.475058 10 7 0 -0.337340 9.379055 15.477268 11 6 0 4.631890 6.248615 1.207465 12 6 0 5.485059 7.896074 2.170971 13 6 0 4.926761 7.188616 4.545127 14 6 0 3.519998 6.944238 5.055883 15 6 0 2.407729 8.019726 4.911167 16 6 0 1.048118 7.531637 4.566726 17 6 0 0.103659 8.391026 4.141028 18 6 0 0.339978 9.822865 4.265683 19 6 0 1.629033 10.190738 4.202877 20 6 0 2.656224 9.360224 4.347620 21 6 0 3.045003 7.597170 6.287343 22 6 0 2.262147 6.935147 7.351249 23 6 0 0.958778 5.543851 8.847164 24 6 0 1.299740 6.773048 9.341341 25 6 0 0.947519 7.316372 10.666656 26 6 0 0.337561 6.517839 11.642677 27 6 0 0.003393 7.044001 12.880248 28 6 0 0.282510 8.386884 13.159740 29 6 0 0.896843 9.193140 12.195914 30 6 0 1.225605 8.657109 10.959828 31 6 0 -0.060885 8.936943 14.443660 32 1 0 4.300612 5.571472 0.433793 33 1 0 5.971753 8.826598 2.424485 34 1 0 0.817859 6.478952 4.673878 35 1 0 -0.478186 10.458089 4.599254 36 1 0 3.668073 8.390555 6.688224 37 1 0 0.378158 4.763034 9.315821 38 1 0 0.128235 5.472623 11.441868 39 1 0 -0.467715 6.423152 13.633868 40 1 0 1.111281 10.232086 12.420078 41 1 0 1.701418 9.271233 10.204580 42 1 0 5.298410 8.174010 4.815900 43 1 0 5.571274 6.420614 4.982128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112551 0.000000 3 F 5.953686 5.270386 0.000000 4 O 2.826538 4.942380 4.194769 0.000000 5 H 3.703071 5.099428 4.276945 0.977896 0.000000 6 N 7.603704 7.053221 3.896444 4.842058 4.147678 7 N 5.592776 6.024959 3.897334 2.770133 1.968128 8 N 5.644134 6.200401 2.867626 2.965003 2.543084 9 N 2.567457 5.641438 5.406026 4.190669 5.146543 10 N 9.355584 11.766649 12.385928 11.734460 12.703361 11 C 6.842815 6.552232 4.339876 4.043200 3.196272 12 C 6.909864 6.814470 2.884840 4.269035 3.796503 13 C 4.692516 6.144615 2.743115 2.421034 2.510541 14 C 3.351256 4.913584 2.964352 1.379872 1.912793 15 C 3.667959 3.697845 2.425969 2.479652 2.925134 16 C 3.524088 2.337971 3.592567 2.811853 3.146370 17 C 4.618196 1.340098 3.980759 4.139094 4.369195 18 C 5.544015 2.408821 3.569249 5.052637 5.324744 19 C 5.745326 3.562986 2.348530 4.834292 5.080941 20 C 5.089574 4.065795 1.350352 3.788183 4.036687 21 C 2.868391 4.858444 3.288145 2.400801 3.209111 22 C 1.744193 4.998631 4.711665 2.897304 3.853070 23 C 1.714734 5.953562 7.090931 4.492317 5.400760 24 C 2.544350 6.144553 6.715327 4.925399 5.887470 25 C 3.990156 7.180309 7.784164 6.380436 7.346413 26 C 4.704107 8.085965 9.118638 7.340145 8.292370 27 C 6.080058 9.173829 10.173504 8.675235 9.634548 28 C 6.766508 9.452119 10.071426 9.150126 10.118507 29 C 6.301466 8.701363 8.888465 8.409926 9.369386 30 C 4.984818 7.546437 7.665003 7.025155 7.983226 31 C 8.200492 10.718491 11.338590 10.581269 11.550024 32 H 7.355405 6.830285 5.303840 4.624614 3.686923 33 H 7.409581 7.285340 2.646118 4.952749 4.635394 34 H 2.936912 2.589613 4.465176 2.443002 2.777371 35 H 6.137179 2.691813 4.500781 6.010281 6.337793 36 H 3.746786 5.601359 3.116104 3.330572 4.068649 37 H 2.445987 6.532880 8.118087 5.261496 6.111632 38 H 4.425647 8.113448 9.442356 7.187885 8.107267 39 H 6.779935 9.953089 11.187564 9.467713 10.414207 40 H 7.129284 9.168752 9.042286 9.034032 9.976691 41 H 4.917950 7.101538 6.741964 6.579918 7.510866 42 H 5.279751 6.503990 2.253801 3.356082 3.545751 43 H 4.721283 6.969644 3.798981 2.592538 2.714472 6 7 8 9 10 6 N 0.000000 7 N 2.251821 0.000000 8 N 2.185702 1.350629 0.000000 9 N 8.191581 6.624718 6.143177 0.000000 10 N 15.696208 14.237639 13.665543 7.617264 0.000000 11 C 1.354459 1.321156 2.087795 7.825402 15.431143 12 C 1.320409 2.198957 1.342420 7.193362 14.599901 13 C 3.609717 2.430566 1.454126 4.890726 12.329659 14 C 4.487237 2.877974 2.439472 3.775276 11.375969 15 C 4.932492 3.736856 3.277370 3.613829 11.001167 16 C 5.573672 4.240438 4.210861 4.031771 11.152236 17 C 6.168717 5.196616 5.146101 4.820234 11.387757 18 C 6.429850 5.860182 5.508242 5.076728 11.240790 19 C 5.633074 5.313284 4.699884 5.039674 11.473332 20 C 4.719262 4.221287 3.484034 4.549620 11.525227 21 C 5.786028 4.342319 3.762032 2.408844 9.953395 22 C 7.089614 5.399557 5.043932 1.299936 8.874807 23 C 9.190467 7.251984 7.174819 2.307199 7.768332 24 C 9.306049 7.567419 7.248538 1.377430 6.864466 25 C 10.635926 8.979979 8.574866 2.458912 5.389575 26 C 11.809945 10.034862 9.735660 3.740082 4.831784 27 C 13.046716 11.337812 10.971191 4.878535 3.509001 28 C 13.225748 11.689763 11.177982 5.072495 2.596065 29 C 12.197867 10.807575 10.191558 4.225001 3.510706 30 C 10.868493 9.433590 8.851308 2.839412 4.834384 31 C 14.589045 13.099045 12.550729 6.477362 1.157686 32 H 2.150129 2.100805 3.128336 8.584375 16.196124 33 H 2.150755 3.226474 2.129869 7.329166 14.508102 34 H 5.890376 4.234383 4.478601 4.133080 11.245369 35 H 7.477730 6.944754 6.585621 5.460457 10.932307 36 H 6.035734 4.889522 4.040629 2.560947 9.709158 37 H 10.048040 8.027843 8.067044 3.350025 7.731948 38 H 11.844301 9.941176 9.778831 4.093874 5.635727 39 H 13.956729 12.175708 11.874424 5.844571 3.486042 40 H 12.523329 11.289546 10.572765 4.860214 3.488922 41 H 10.092637 8.808851 8.125701 2.463962 5.654149 42 H 3.931497 3.305196 2.068784 4.940717 12.119348 43 H 4.148723 2.782876 2.084990 5.094867 12.402099 11 12 13 14 15 11 C 0.000000 12 C 2.090541 0.000000 13 C 3.480020 2.539451 0.000000 14 C 4.065773 3.618035 1.516435 0.000000 15 C 4.669168 4.122369 2.677733 1.553950 0.000000 16 C 5.076829 5.055581 3.893841 2.587374 1.485062 17 C 5.805221 5.752006 4.987123 3.821194 2.457583 18 C 6.367768 5.879814 5.296786 4.361587 2.818431 19 C 5.790507 4.925755 4.472681 3.852678 2.412744 20 C 4.842100 3.857959 3.148052 2.661716 1.475219 21 C 5.490171 4.794554 2.596777 1.472561 1.574336 22 C 6.620656 6.176231 3.877981 2.617438 2.674230 23 C 8.506083 8.401889 6.079282 4.784846 4.870471 24 C 8.805578 8.378084 6.027574 4.829493 4.733740 25 C 10.207398 9.648937 7.302315 6.183600 5.979345 26 C 11.287488 10.867819 8.478556 7.327727 7.201006 27 C 12.582110 12.060817 9.681669 8.578879 8.380879 28 C 12.897526 12.168010 9.859841 8.845059 8.525862 29 C 11.973588 11.101063 8.876536 7.932121 7.531747 30 C 10.607177 9.796231 7.550061 6.561611 6.195964 31 C 14.298465 13.507768 11.221150 10.243240 9.889579 32 H 1.080202 3.134403 4.462094 4.884420 5.442778 33 H 3.149979 1.080285 2.876129 4.059389 4.420057 34 H 5.159060 5.482293 4.171723 2.768388 2.226651 35 H 7.438869 6.929703 6.317107 5.342391 3.790964 36 H 5.962849 4.894030 2.760764 2.185931 2.209958 37 H 9.276132 9.324445 7.023728 5.725023 5.841762 38 H 11.208393 10.978079 8.575285 7.379059 7.371152 39 H 13.433239 13.000116 10.596769 9.473923 9.322164 40 H 12.409086 11.385565 9.264742 8.416842 7.934674 41 H 9.933376 8.985871 6.838826 5.935589 5.485013 42 H 4.143934 2.666033 1.087401 2.175472 2.896363 43 H 3.893598 3.176007 1.093706 2.118337 3.545450 16 17 18 19 20 16 C 0.000000 17 C 1.346021 0.000000 18 C 2.416985 1.456554 0.000000 19 C 2.746027 2.359990 1.341991 0.000000 20 C 2.444942 2.738177 2.363419 1.328843 0.000000 21 C 2.636734 3.726711 4.044501 3.616153 2.649913 22 C 3.095680 4.133300 4.642668 4.572958 3.880475 23 C 4.720321 5.566449 6.299432 6.603953 6.139375 24 C 4.841046 5.575995 5.998736 6.180036 5.785394 25 C 6.104556 6.667143 6.901019 7.106819 6.857639 26 C 7.183437 7.735521 8.083517 8.396947 8.165367 27 C 8.393086 8.842991 9.057930 9.372376 9.230826 28 C 8.669342 9.020486 9.009417 9.235389 9.177983 29 C 7.809481 8.133493 7.974660 8.088259 8.044816 30 C 6.493839 6.915605 6.852364 6.940544 6.801642 31 C 10.037858 10.318397 10.224322 10.454734 10.463837 32 H 5.612672 6.269600 6.960198 6.533065 5.690052 33 H 5.523432 6.129500 6.008283 4.887001 3.869876 34 H 1.082888 2.109511 3.402462 3.828472 3.433331 35 H 3.300725 2.195738 1.088196 2.160779 3.330639 36 H 3.478887 4.381010 4.358490 3.684467 2.728099 37 H 5.537862 6.325832 7.148933 7.560876 7.141902 38 H 7.235558 7.862566 8.394466 8.770176 8.475407 39 H 9.259565 9.711488 9.998665 10.369891 10.228382 40 H 8.304911 8.540929 8.201007 8.233600 8.265081 41 H 5.936193 6.332002 6.117868 6.072163 5.934943 42 H 4.305776 5.242899 5.254286 4.231704 2.933861 43 H 4.676095 5.872375 6.281327 5.510202 4.188248 21 22 23 24 25 21 C 0.000000 22 C 1.477509 0.000000 23 C 3.888590 2.423270 0.000000 24 C 3.612758 2.216522 1.367988 0.000000 25 C 4.863811 3.586851 2.540179 1.475032 0.000000 26 C 6.097114 4.721708 3.024806 2.507402 1.400829 27 C 7.281743 5.973579 4.407831 3.778597 2.421890 28 C 7.448815 6.305955 5.209461 4.268418 2.793511 29 C 6.486364 5.516644 4.953309 3.764008 2.421458 30 C 5.125016 4.130546 3.771859 2.484890 1.400306 31 C 8.829894 7.726963 6.623711 5.706785 4.231889 32 H 6.320131 7.339356 9.052813 9.475939 10.908684 33 H 4.999904 6.450719 8.783915 8.595794 9.770215 34 H 2.968813 3.076101 4.279088 4.701481 6.052394 35 H 4.842248 5.243474 6.652769 6.263221 6.979712 36 H 1.085533 2.129422 4.483862 3.906962 4.937935 37 H 4.931132 3.482389 1.080016 2.211362 2.944225 38 H 6.292087 4.840012 2.725319 2.734180 2.161386 39 H 8.227328 6.869176 5.071546 4.655331 3.406623 40 H 6.949280 6.155268 5.896483 4.634553 3.406273 41 H 4.466816 3.730041 4.035773 2.673472 2.145543 42 H 2.752406 4.145078 6.480836 6.199329 7.341468 43 H 3.077323 4.102170 6.081310 6.113342 7.382096 26 27 28 29 30 26 C 0.000000 27 C 1.385676 0.000000 28 C 2.407871 1.399770 0.000000 29 C 2.788567 2.425977 1.398719 0.000000 30 C 2.414826 2.789970 2.408747 1.386839 0.000000 31 C 3.722409 2.455935 1.438379 2.456673 3.724305 32 H 11.926460 13.249478 13.638967 12.769088 11.391849 33 H 11.047604 12.170537 12.157572 11.016801 9.767637 34 H 6.985440 8.266024 8.714165 7.997130 6.665118 35 H 8.111771 8.970105 8.840276 7.823046 6.826663 36 H 6.256674 7.320126 7.303599 6.217596 4.927809 37 H 2.914661 4.248341 5.283668 5.309408 4.311003 38 H 1.084720 2.133952 3.386414 3.873189 3.402577 39 H 2.149948 1.084131 2.154966 3.406254 3.874066 40 H 3.872806 3.406326 2.153771 1.084270 2.150803 41 H 3.392552 3.873377 3.395341 2.149151 1.083487 42 H 8.599873 9.713282 9.737774 8.653152 7.387082 43 H 8.471370 9.683502 9.935320 9.031938 7.721376 31 32 33 34 35 31 C 0.000000 32 H 15.054083 0.000000 33 H 13.448624 4.165503 0.000000 34 H 10.112495 5.561600 6.093754 0.000000 35 H 9.969973 8.004186 6.999507 4.185551 0.000000 36 H 8.622671 6.889502 4.865856 3.979389 5.082318 37 H 6.626387 9.743184 9.761731 4.968435 7.443989 38 H 4.587813 11.772689 11.256512 6.877062 8.487873 39 H 2.672156 14.060735 13.148900 9.051919 9.894700 40 H 2.673248 13.250063 11.203190 8.612533 7.983907 41 H 4.602962 10.766258 8.886132 6.258288 6.130170 42 H 11.045265 5.193425 2.568682 4.792570 6.215547 43 H 11.294853 4.798226 3.534216 4.763756 7.283115 36 37 38 39 40 36 H 0.000000 37 H 5.557581 0.000000 38 H 6.606202 2.255228 0.000000 39 H 8.319698 4.702873 2.462422 0.000000 40 H 6.540838 6.331225 4.957394 4.298197 0.000000 41 H 4.124085 4.781711 4.293625 4.957491 2.485947 42 H 2.492086 7.489521 8.827891 10.680368 8.921393 43 H 3.227012 6.963973 8.500212 10.550924 9.473223 41 42 43 41 H 0.000000 42 H 6.571159 0.000000 43 H 7.097592 1.782269 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257090 0.0636747 0.0617343 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7186811774 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000318 -0.000116 0.000074 Rot= 1.000000 0.000002 0.000003 -0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3330 326. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2115 1816. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487872 A.U. after 6 cycles NFock= 6 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 0.000007503 0.000011829 -0.000003139 2 9 -0.000016297 -0.000010474 -0.000003244 3 9 -0.000007241 0.000002765 0.000002608 4 8 -0.000005836 0.000031392 0.000021716 5 1 0.000008527 -0.000010922 -0.000027710 6 7 -0.000016569 -0.000016906 0.000009994 7 7 0.000003677 0.000017763 0.000002287 8 7 0.000008736 -0.000015955 0.000005575 9 7 -0.000002283 -0.000006957 0.000006153 10 7 -0.000000009 -0.000006412 -0.000011313 11 6 0.000001896 -0.000003721 -0.000023928 12 6 -0.000000304 0.000016397 0.000020937 13 6 -0.000015713 0.000014034 -0.000000067 14 6 0.000024948 -0.000028485 -0.000007291 15 6 -0.000027328 0.000020798 0.000012423 16 6 0.000000428 -0.000012653 -0.000002696 17 6 0.000026769 0.000025709 0.000007439 18 6 -0.000005923 -0.000019970 -0.000004079 19 6 -0.000008813 -0.000001805 0.000005554 20 6 0.000014342 0.000000474 -0.000009184 21 6 -0.000006728 -0.000000411 0.000001067 22 6 -0.000000265 -0.000015977 -0.000003184 23 6 0.000001237 0.000007525 0.000008112 24 6 0.000005072 0.000004494 -0.000009164 25 6 0.000000495 0.000004306 0.000005694 26 6 0.000003872 0.000006777 0.000000770 27 6 0.000005133 0.000003339 -0.000007493 28 6 0.000000270 -0.000004338 -0.000008647 29 6 -0.000005338 -0.000008657 0.000006842 30 6 -0.000002271 -0.000013356 -0.000006394 31 6 -0.000000455 0.000007031 0.000023744 32 1 0.000000503 -0.000000183 -0.000007161 33 1 0.000001088 0.000007054 -0.000003516 34 1 -0.000002508 -0.000002432 0.000000538 35 1 -0.000001035 0.000005093 -0.000000665 36 1 0.000001373 0.000006718 -0.000000282 37 1 -0.000000048 -0.000007309 -0.000001481 38 1 0.000001835 -0.000007206 -0.000002166 39 1 0.000000098 -0.000003037 0.000003416 40 1 -0.000000885 0.000001872 0.000001419 41 1 0.000001182 0.000001414 -0.000003005 42 1 0.000001987 0.000003967 -0.000000857 43 1 0.000004877 -0.000003586 0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031392 RMS 0.000010421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030415 RMS 0.000005001 Search for a local minimum. Step number 13 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -3.69D-08 DEPred=-3.47D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.64D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00195 0.00592 0.01057 0.01098 0.01169 Eigenvalues --- 0.01448 0.01471 0.01604 0.01719 0.01787 Eigenvalues --- 0.01843 0.01858 0.01928 0.02050 0.02092 Eigenvalues --- 0.02094 0.02146 0.02152 0.02181 0.02182 Eigenvalues --- 0.02206 0.02212 0.02213 0.02289 0.02342 Eigenvalues --- 0.02380 0.02422 0.02458 0.02528 0.02556 Eigenvalues --- 0.02572 0.02637 0.02912 0.03183 0.03585 Eigenvalues --- 0.04651 0.05579 0.05894 0.05956 0.07126 Eigenvalues --- 0.08263 0.09090 0.09206 0.11243 0.12752 Eigenvalues --- 0.13315 0.15335 0.15801 0.15978 0.15990 Eigenvalues --- 0.16000 0.16001 0.16007 0.16025 0.16067 Eigenvalues --- 0.16325 0.17652 0.17887 0.20348 0.21147 Eigenvalues --- 0.21972 0.22216 0.22942 0.23054 0.23292 Eigenvalues --- 0.23669 0.24046 0.24214 0.24610 0.24682 Eigenvalues --- 0.24999 0.25102 0.25930 0.26091 0.26575 Eigenvalues --- 0.29089 0.30027 0.30455 0.31672 0.33141 Eigenvalues --- 0.33389 0.34120 0.34416 0.34504 0.34941 Eigenvalues --- 0.35050 0.35185 0.35272 0.35296 0.35391 Eigenvalues --- 0.35438 0.35545 0.35631 0.35765 0.35828 Eigenvalues --- 0.35931 0.36022 0.38608 0.39987 0.41940 Eigenvalues --- 0.42490 0.43509 0.45197 0.45760 0.46208 Eigenvalues --- 0.46658 0.47523 0.47876 0.48847 0.49758 Eigenvalues --- 0.49988 0.51625 0.52039 0.52967 0.54540 Eigenvalues --- 0.54996 0.55349 0.57745 0.58720 0.60854 Eigenvalues --- 0.64336 0.68562 1.29879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.11071572D-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: 1.95502 -0.95502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028179 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29605 -0.00001 -0.00002 -0.00002 -0.00003 3.29601 R2 3.24038 0.00000 0.00000 0.00001 0.00001 3.24039 R3 2.53242 0.00002 0.00004 0.00000 0.00005 2.53247 R4 2.55179 -0.00001 -0.00003 0.00001 -0.00002 2.55177 R5 1.84796 0.00003 -0.00002 0.00004 0.00003 1.84798 R6 2.60758 -0.00002 -0.00003 -0.00001 -0.00004 2.60754 R7 2.55956 -0.00001 0.00001 -0.00002 -0.00002 2.55954 R8 2.49521 0.00001 0.00002 0.00001 0.00003 2.49524 R9 2.55232 0.00000 -0.00003 0.00001 -0.00002 2.55230 R10 2.49662 0.00001 0.00001 0.00001 0.00002 2.49664 R11 2.53681 -0.00001 -0.00002 0.00000 -0.00001 2.53679 R12 2.74790 -0.00001 -0.00001 0.00000 -0.00000 2.74790 R13 2.45652 -0.00000 0.00000 0.00000 0.00000 2.45652 R14 2.60297 -0.00001 -0.00002 -0.00001 -0.00003 2.60294 R15 2.18771 -0.00001 -0.00001 -0.00000 -0.00001 2.18770 R16 2.04129 0.00001 0.00001 0.00000 0.00001 2.04130 R17 2.04144 0.00000 0.00001 -0.00000 0.00001 2.04145 R18 2.86565 -0.00001 -0.00004 0.00000 -0.00004 2.86561 R19 2.05489 0.00000 -0.00001 0.00000 -0.00000 2.05489 R20 2.06681 0.00001 0.00002 0.00000 0.00002 2.06683 R21 2.93654 0.00001 0.00012 0.00004 0.00016 2.93670 R22 2.78274 0.00000 0.00000 -0.00000 -0.00000 2.78273 R23 2.80636 0.00000 -0.00001 -0.00001 -0.00002 2.80634 R24 2.78776 0.00000 0.00003 -0.00002 0.00001 2.78777 R25 2.97506 0.00000 -0.00004 0.00000 -0.00004 2.97503 R26 2.54361 0.00000 -0.00001 0.00001 0.00000 2.54361 R27 2.04636 0.00000 0.00001 -0.00000 0.00000 2.04637 R28 2.75249 -0.00001 -0.00004 -0.00002 -0.00006 2.75242 R29 2.53599 -0.00000 0.00001 0.00000 0.00002 2.53601 R30 2.05639 0.00000 0.00000 0.00000 0.00001 2.05640 R31 2.51115 0.00000 0.00001 0.00000 0.00001 2.51116 R32 2.79209 -0.00000 0.00000 -0.00001 -0.00000 2.79208 R33 2.05136 0.00001 0.00002 0.00000 0.00002 2.05138 R34 2.58512 -0.00000 -0.00001 0.00001 -0.00000 2.58512 R35 2.04093 0.00000 0.00001 -0.00000 0.00001 2.04094 R36 2.78741 -0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64718 -0.00000 -0.00001 0.00000 -0.00001 2.64717 R38 2.64619 -0.00001 -0.00004 0.00001 -0.00003 2.64616 R39 2.61855 -0.00000 0.00002 -0.00001 0.00001 2.61856 R40 2.04982 0.00001 0.00001 0.00000 0.00001 2.04984 R41 2.64518 -0.00000 -0.00002 0.00001 -0.00001 2.64517 R42 2.04871 0.00000 0.00000 0.00000 0.00001 2.04872 R43 2.64320 -0.00001 -0.00001 -0.00000 -0.00001 2.64318 R44 2.71814 0.00001 0.00004 -0.00000 0.00004 2.71818 R45 2.62075 0.00001 0.00003 -0.00000 0.00003 2.62077 R46 2.04897 0.00000 -0.00000 0.00000 0.00000 2.04898 R47 2.04749 0.00000 0.00001 -0.00000 0.00001 2.04751 A1 1.55236 0.00000 -0.00001 -0.00001 -0.00002 1.55234 A2 1.87115 0.00001 0.00006 0.00001 0.00007 1.87122 A3 1.79416 0.00002 -0.00004 0.00006 0.00001 1.79417 A4 1.79379 0.00001 -0.00003 0.00006 0.00002 1.79381 A5 1.91074 -0.00000 0.00003 -0.00003 -0.00000 1.91074 A6 2.09586 0.00001 0.00002 0.00002 0.00004 2.09590 A7 2.27655 -0.00000 -0.00005 0.00001 -0.00004 2.27652 A8 1.95005 0.00000 0.00001 -0.00001 -0.00000 1.95004 A9 2.00041 -0.00002 0.00004 -0.00006 -0.00003 2.00038 A10 2.15818 0.00001 -0.00004 0.00003 -0.00002 2.15817 A11 2.12459 0.00001 0.00001 0.00004 0.00004 2.12463 A12 1.92564 -0.00001 0.00001 -0.00001 -0.00001 1.92563 A13 2.21585 0.00000 -0.00002 -0.00001 -0.00002 2.21583 A14 2.14165 0.00001 0.00001 0.00002 0.00003 2.14168 A15 1.92677 -0.00001 -0.00001 -0.00001 -0.00002 1.92676 A16 1.88685 0.00000 0.00000 0.00001 0.00001 1.88686 A17 1.90272 -0.00000 -0.00004 0.00000 -0.00003 1.90269 A18 1.95976 0.00000 0.00001 0.00002 0.00003 1.95979 A19 1.87437 0.00000 0.00002 -0.00001 0.00001 1.87438 A20 1.91286 -0.00000 0.00001 -0.00000 0.00000 1.91286 A21 1.97809 -0.00000 -0.00003 0.00001 -0.00002 1.97808 A22 2.01163 -0.00000 -0.00004 -0.00001 -0.00004 2.01158 A23 2.00005 0.00000 0.00000 -0.00000 0.00000 2.00005 A24 2.11894 0.00000 0.00007 -0.00002 0.00005 2.11899 A25 2.10534 0.00000 0.00004 0.00001 0.00005 2.10539 A26 2.03693 -0.00000 -0.00008 -0.00002 -0.00010 2.03683 A27 2.14588 -0.00000 -0.00004 -0.00003 -0.00007 2.14581 A28 1.94364 0.00000 0.00002 0.00001 0.00003 1.94368 A29 2.07730 0.00000 0.00007 0.00002 0.00008 2.07738 A30 2.10555 -0.00000 0.00002 0.00002 0.00003 2.10559 A31 2.10123 -0.00001 0.00001 -0.00002 -0.00001 2.10122 A32 2.08429 0.00001 0.00001 0.00002 0.00003 2.08431 A33 2.09758 0.00000 -0.00001 -0.00000 -0.00001 2.09756 A34 2.11199 -0.00001 -0.00005 -0.00001 -0.00006 2.11193 A35 2.07471 0.00000 0.00003 -0.00001 0.00002 2.07473 A36 2.07913 0.00001 0.00002 0.00002 0.00003 2.07916 A37 2.00569 -0.00000 0.00002 0.00000 0.00002 2.00571 A38 2.06927 0.00001 0.00003 0.00001 0.00004 2.06931 A39 2.18527 -0.00001 -0.00006 -0.00001 -0.00007 2.18520 A40 2.17254 0.00000 -0.00001 -0.00000 -0.00002 2.17252 A41 2.06381 0.00001 0.00001 -0.00001 0.00001 2.06381 A42 2.13738 -0.00000 -0.00003 0.00001 -0.00002 2.13736 A43 2.07067 -0.00000 0.00003 -0.00000 0.00003 2.07070 A44 2.18268 -0.00000 0.00003 -0.00003 -0.00000 2.18268 A45 2.03505 0.00000 -0.00003 0.00001 -0.00003 2.03502 A46 2.13556 -0.00000 -0.00001 0.00001 0.00000 2.13557 A47 1.93797 0.00000 -0.00005 -0.00001 -0.00005 1.93792 A48 1.94516 0.00000 0.00001 0.00001 0.00002 1.94518 A49 1.99339 0.00000 0.00000 0.00002 0.00002 1.99341 A50 2.19263 0.00000 0.00002 -0.00001 0.00001 2.19264 A51 2.09710 -0.00000 -0.00002 -0.00000 -0.00003 2.09707 A52 1.93292 -0.00000 0.00001 -0.00000 0.00001 1.93293 A53 2.10194 -0.00000 -0.00003 -0.00001 -0.00004 2.10190 A54 2.24831 0.00001 0.00002 0.00001 0.00003 2.24834 A55 1.99597 -0.00000 -0.00001 0.00001 -0.00001 1.99596 A56 2.07784 -0.00000 -0.00000 -0.00000 -0.00001 2.07783 A57 2.20935 0.00000 0.00001 -0.00000 0.00001 2.20936 A58 2.11768 0.00000 0.00001 -0.00000 0.00000 2.11768 A59 2.08676 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-0.87984 D37 2.89198 0.00000 0.00016 -0.00010 0.00006 2.89204 D38 1.58907 0.00000 0.00017 -0.00009 0.00008 1.58915 D39 -0.04459 -0.00000 -0.00012 -0.00003 -0.00015 -0.04473 D40 -2.56300 0.00000 0.00004 0.00003 0.00007 -2.56293 D41 2.45558 -0.00000 -0.00013 -0.00004 -0.00017 2.45541 D42 -0.06284 -0.00000 0.00003 0.00002 0.00005 -0.06279 D43 0.07315 0.00000 0.00007 0.00004 0.00011 0.07326 D44 2.66185 0.00000 0.00007 0.00002 0.00009 2.66194 D45 -2.38795 0.00000 0.00007 0.00000 0.00007 -2.38788 D46 0.20075 0.00000 0.00007 -0.00002 0.00005 0.20080 D47 -2.88945 0.00000 0.00031 0.00007 0.00038 -2.88906 D48 0.26676 0.00000 0.00025 0.00009 0.00034 0.26710 D49 -0.30159 -0.00000 0.00015 0.00001 0.00016 -0.30143 D50 2.85461 -0.00000 0.00009 0.00002 0.00012 2.85473 D51 2.27166 0.00000 0.00033 0.00009 0.00042 2.27208 D52 -0.85532 0.00000 0.00027 0.00010 0.00037 -0.85494 D53 0.10030 -0.00000 -0.00044 -0.00007 -0.00051 0.09979 D54 3.08480 -0.00000 -0.00037 -0.00005 -0.00042 3.08438 D55 -2.44713 0.00000 -0.00026 -0.00001 -0.00027 -2.44740 D56 0.53737 0.00000 -0.00019 0.00001 -0.00018 0.53719 D57 1.27327 -0.00000 -0.00046 -0.00009 -0.00055 1.27272 D58 -2.02542 -0.00000 -0.00039 -0.00007 -0.00046 -2.02588 D59 -0.19266 -0.00000 -0.00021 -0.00000 -0.00021 -0.19287 D60 -2.54945 -0.00000 -0.00015 -0.00002 -0.00017 -2.54961 D61 2.32702 0.00000 -0.00000 0.00008 0.00008 2.32710 D62 -0.02976 0.00000 0.00005 0.00007 0.00012 -0.02964 D63 3.13775 -0.00000 -0.00002 0.00000 -0.00002 3.13773 D64 -0.20518 -0.00000 -0.00007 -0.00000 -0.00007 -0.20525 D65 -0.01857 -0.00000 0.00004 -0.00001 0.00003 -0.01854 D66 2.92169 -0.00000 -0.00001 -0.00002 -0.00002 2.92166 D67 -2.82296 -0.00000 -0.00005 -0.00004 -0.00008 -2.82304 D68 0.53521 -0.00000 0.00001 -0.00006 -0.00004 0.53516 D69 0.51564 -0.00000 0.00001 -0.00003 -0.00002 0.51561 D70 -2.40938 0.00000 0.00007 -0.00005 0.00002 -2.40937 D71 -0.28170 0.00000 -0.00004 0.00006 0.00001 -0.28169 D72 2.62680 0.00000 -0.00010 0.00008 -0.00001 2.62679 D73 2.72260 -0.00000 0.00022 -0.00003 0.00020 2.72280 D74 -0.25492 -0.00000 0.00014 -0.00004 0.00010 -0.25482 D75 -0.14163 -0.00000 0.00013 -0.00010 0.00003 -0.14160 D76 2.98720 -0.00000 0.00012 -0.00004 0.00008 2.98728 D77 1.17479 0.00000 0.00022 -0.00009 0.00013 1.17492 D78 -1.97956 0.00000 0.00020 -0.00003 0.00018 -1.97938 D79 -2.75441 -0.00000 0.00014 -0.00008 0.00006 -2.75435 D80 0.37443 0.00000 0.00012 -0.00001 0.00011 0.37454 D81 0.01153 -0.00000 0.00013 -0.00014 -0.00001 0.01152 D82 -3.13828 0.00000 0.00006 -0.00008 -0.00002 -3.13830 D83 -3.12493 -0.00000 0.00004 -0.00002 0.00002 -3.12490 D84 0.00844 0.00000 -0.00002 0.00003 0.00002 0.00845 D85 -3.00871 0.00000 0.00015 0.00011 0.00026 -3.00845 D86 0.13360 0.00000 0.00016 0.00010 0.00025 0.13385 D87 0.14146 0.00000 0.00021 0.00005 0.00027 0.14172 D88 -2.99942 0.00000 0.00022 0.00004 0.00026 -2.99916 D89 -3.13346 0.00000 0.00001 -0.00001 0.00001 -3.13345 D90 0.01818 0.00000 0.00003 -0.00000 0.00003 0.01821 D91 0.00743 -0.00000 0.00000 0.00001 0.00001 0.00744 D92 -3.12412 0.00000 0.00003 0.00001 0.00004 -3.12409 D93 3.13496 -0.00000 -0.00001 0.00001 -0.00000 3.13495 D94 -0.00538 -0.00000 -0.00001 0.00001 -0.00001 -0.00538 D95 -0.00594 0.00000 -0.00000 -0.00000 -0.00001 -0.00595 D96 3.13691 -0.00000 -0.00000 -0.00001 -0.00001 3.13690 D97 -0.00382 -0.00000 -0.00001 -0.00000 -0.00001 -0.00382 D98 -3.14055 0.00000 0.00001 0.00000 0.00001 -3.14054 D99 3.12786 -0.00000 -0.00003 -0.00001 -0.00003 3.12783 D100 -0.00887 -0.00000 -0.00001 -0.00000 -0.00002 -0.00889 D101 -0.00135 0.00000 0.00001 -0.00000 0.00000 -0.00135 D102 -3.14010 0.00000 0.00001 -0.00000 0.00001 -3.14009 D103 3.13542 -0.00000 -0.00001 -0.00001 -0.00001 3.13541 D104 -0.00333 0.00000 -0.00001 -0.00000 -0.00001 -0.00334 D105 0.00281 -0.00000 -0.00000 0.00000 -0.00000 0.00281 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14155 -0.00000 -0.00001 0.00000 -0.00000 3.14155 D108 -0.00130 -0.00000 0.00000 -0.00000 0.00000 -0.00130 D109 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14120 0.00000 0.00000 0.00000 0.00001 3.14120 D111 -3.13944 -0.00000 -0.00000 0.00000 -0.00000 -3.13944 D112 0.00087 0.00000 -0.00000 0.00000 0.00000 0.00088 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.001324 0.000006 NO RMS Displacement 0.000282 0.000004 NO Predicted change in Energy=-1.555377D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.585455 5.329793 7.265497 2 9 0 -1.125585 7.963433 3.822261 3 9 0 3.877494 9.620949 3.833613 4 8 0 3.100656 5.638930 4.899495 5 1 0 3.273419 5.388902 3.970006 6 7 0 5.295710 7.403167 0.960782 7 7 0 4.412209 6.002670 2.486773 8 7 0 4.967014 7.072694 3.096206 9 7 0 2.038067 7.548741 8.475145 10 7 0 -0.337549 9.379167 15.477210 11 6 0 4.631584 6.248762 1.207401 12 6 0 5.484710 7.896184 2.171043 13 6 0 4.926785 7.188409 4.545160 14 6 0 3.520031 6.944165 5.055949 15 6 0 2.407771 8.019804 4.911374 16 6 0 1.048211 7.531731 4.566758 17 6 0 0.103887 8.391107 4.140731 18 6 0 0.340186 9.822927 4.265250 19 6 0 1.629264 10.190801 4.202733 20 6 0 2.656413 9.360288 4.347849 21 6 0 3.045089 7.597058 6.287449 22 6 0 2.262246 6.935013 7.351348 23 6 0 0.958841 5.543773 8.847237 24 6 0 1.299803 6.772970 9.341410 25 6 0 0.947546 7.316333 10.666701 26 6 0 0.337828 6.517759 11.642830 27 6 0 0.003618 7.043965 12.880378 28 6 0 0.282459 8.386925 13.159736 29 6 0 0.896557 9.193218 12.195801 30 6 0 1.225362 8.657139 10.959732 31 6 0 -0.060975 8.937040 14.443645 32 1 0 4.300266 5.571710 0.433657 33 1 0 5.971316 8.826749 2.424590 34 1 0 0.817863 6.479072 4.673998 35 1 0 -0.478019 10.458242 4.598554 36 1 0 3.668226 8.390398 6.688339 37 1 0 0.378180 4.762952 9.315850 38 1 0 0.128745 5.472467 11.442131 39 1 0 -0.467301 6.423080 13.634091 40 1 0 1.110789 10.232232 12.419857 41 1 0 1.701004 9.271299 10.204396 42 1 0 5.298600 8.173722 4.815994 43 1 0 5.571225 6.420261 4.982039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112893 0.000000 3 F 5.953595 5.270511 0.000000 4 O 2.826547 4.942151 4.194765 0.000000 5 H 3.703104 5.099145 4.277118 0.977911 0.000000 6 N 7.603572 7.052304 3.896544 4.841926 4.147572 7 N 5.592809 6.024557 3.897672 2.770145 1.968130 8 N 5.644080 6.200027 2.867826 2.964932 2.543020 9 N 2.567457 5.641807 5.405678 4.190674 5.146579 10 N 9.355619 11.767036 12.385410 11.734508 12.703427 11 C 6.842801 6.551532 4.340194 4.043166 3.196241 12 C 6.909704 6.813739 2.884805 4.268882 3.796385 13 C 4.692459 6.144463 2.743094 2.420988 2.510507 14 C 3.351251 4.913516 2.964297 1.379852 1.912834 15 C 3.668005 3.697830 2.425968 2.479675 2.925263 16 C 3.524252 2.337955 3.592656 2.811750 3.146328 17 C 4.618533 1.340124 3.980821 4.138940 4.369018 18 C 5.544405 2.408826 3.569264 5.052552 5.324622 19 C 5.745593 3.563021 2.348514 4.834253 5.080910 20 C 5.089648 4.065828 1.350341 3.788162 4.036753 21 C 2.868379 4.858591 3.287909 2.400785 3.209148 22 C 1.744175 4.998950 4.711448 2.897300 3.853103 23 C 1.714740 5.953988 7.090721 4.492338 5.400800 24 C 2.544360 6.144975 6.715005 4.925416 5.887510 25 C 3.990170 7.180736 7.783761 6.380457 7.346454 26 C 4.704134 8.086585 9.118272 7.340172 8.292420 27 C 6.080089 9.174421 10.173087 8.675267 9.634602 28 C 6.766529 9.452533 10.070931 9.150153 10.118553 29 C 6.301470 8.701586 8.887920 8.409940 9.369418 30 C 4.984803 7.546633 7.664483 7.025153 7.983243 31 C 8.200534 10.718913 11.338079 10.581315 11.550090 32 H 7.355458 6.829556 5.304222 4.624639 3.686950 33 H 7.409376 7.284559 2.645787 4.952578 4.635273 34 H 2.936990 2.589551 4.465309 2.442915 2.777378 35 H 6.137711 2.691848 4.500742 6.010261 6.337710 36 H 3.746778 5.601547 3.115687 3.330566 4.068683 37 H 2.445969 6.533292 8.117896 5.261502 6.111650 38 H 4.425679 8.114227 9.442064 7.187911 8.107318 39 H 6.779975 9.953794 11.187178 9.467754 10.414271 40 H 7.129280 9.168831 9.041675 9.034037 9.976712 41 H 4.917920 7.101532 6.741382 6.579901 7.510866 42 H 5.279720 6.503990 2.253682 3.356054 3.545741 43 H 4.721193 6.969486 3.798949 2.592490 2.714374 6 7 8 9 10 6 N 0.000000 7 N 2.251802 0.000000 8 N 2.185701 1.350619 0.000000 9 N 8.191403 6.624763 6.143153 0.000000 10 N 15.696014 14.237710 13.665558 7.617279 0.000000 11 C 1.354450 1.321165 2.087813 7.825367 15.431110 12 C 1.320424 2.198940 1.342412 7.193174 14.599726 13 C 3.609708 2.430581 1.454124 4.890737 12.329734 14 C 4.487105 2.878031 2.439441 3.775265 11.375976 15 C 4.932303 3.737016 3.277435 3.613730 11.000979 16 C 5.573225 4.240383 4.210731 4.031822 11.152189 17 C 6.167911 5.196330 5.145799 4.820557 11.388015 18 C 6.428994 5.859924 5.507992 5.077197 11.241187 19 C 5.632404 5.313167 4.699741 5.039951 11.473489 20 C 4.718944 4.221377 3.484046 4.549575 11.525053 21 C 5.785869 4.342377 3.762019 2.408825 9.953384 22 C 7.089458 5.399602 5.043904 1.299937 8.874821 23 C 9.190319 7.252024 7.174776 2.307180 7.768360 24 C 9.305877 7.567462 7.248506 1.377414 6.864491 25 C 10.635738 8.980023 8.574840 2.458896 5.389597 26 C 11.809771 10.034903 9.735610 3.740049 4.831797 27 C 13.046533 11.337857 10.971150 4.878510 3.509003 28 C 13.225542 11.689810 11.177965 5.072486 2.596081 29 C 12.197642 10.807619 10.191559 4.225001 3.510732 30 C 10.868264 9.433622 8.851297 2.839403 4.834421 31 C 14.588846 13.099110 12.550730 6.477372 1.157682 32 H 2.150117 2.100843 3.128366 8.584388 16.196127 33 H 2.150759 3.226470 2.129882 7.328913 14.507854 34 H 5.890079 4.234411 4.478534 4.133014 11.245218 35 H 7.476818 6.944499 6.585390 5.461120 10.932945 36 H 6.035581 4.889572 4.040620 2.560953 9.709179 37 H 10.047885 8.027863 8.066987 3.350019 7.732016 38 H 11.844147 9.941209 9.778755 4.093829 5.635743 39 H 13.956562 12.175757 11.874375 5.844545 3.486026 40 H 12.523081 11.289585 10.572777 4.860218 3.488956 41 H 10.092384 8.808874 8.125703 2.463965 5.654194 42 H 3.931466 3.305212 2.068788 4.940755 12.119439 43 H 4.148797 2.782814 2.084971 5.094945 12.402313 11 12 13 14 15 11 C 0.000000 12 C 2.090557 0.000000 13 C 3.480045 2.539421 0.000000 14 C 4.065766 3.617870 1.516416 0.000000 15 C 4.669191 4.122165 2.677828 1.554034 0.000000 16 C 5.076597 5.055175 3.893799 2.587360 1.485051 17 C 5.804662 5.751336 4.987022 3.821165 2.457566 18 C 6.367196 5.879129 5.296784 4.361638 2.818445 19 C 5.790130 4.925189 4.472724 3.852742 2.412773 20 C 4.842035 3.857635 3.148108 2.661746 1.475223 21 C 5.490151 4.794374 2.596795 1.472560 1.574317 22 C 6.620633 6.176057 3.877972 2.617435 2.674215 23 C 8.506065 8.401720 6.079249 4.784836 4.870436 24 C 8.805546 8.377900 6.027570 4.829482 4.733646 25 C 10.207359 9.648745 7.302326 6.183585 5.979207 26 C 11.287465 10.867621 8.478515 7.327704 7.200924 27 C 12.582082 12.060617 9.681647 8.578858 8.380766 28 C 12.897478 12.167810 9.859874 8.845044 8.525680 29 C 11.973519 11.100865 8.876615 7.932108 7.531504 30 C 10.607100 9.796027 7.550127 6.561588 6.195718 31 C 14.298429 13.507581 11.221205 10.243241 9.889399 32 H 1.080209 3.134421 4.462141 4.884463 5.442853 33 H 3.149992 1.080289 2.876112 4.059183 4.419741 34 H 5.158953 5.482011 4.171690 2.768377 2.226658 35 H 7.438257 6.929003 6.317164 5.342504 3.790992 36 H 5.962829 4.893855 2.760790 2.185920 2.209908 37 H 9.276099 9.324272 7.023683 5.725004 5.841723 38 H 11.208385 10.977880 8.575188 7.379027 7.371138 39 H 13.433228 12.999920 10.596723 9.473904 9.322089 40 H 12.408996 11.385362 9.264854 8.416826 7.934376 41 H 9.933274 8.985662 6.838935 5.935563 5.484692 42 H 4.143950 2.665976 1.087400 2.175476 2.896495 43 H 3.893613 3.176087 1.093717 2.118333 3.545557 16 17 18 19 20 16 C 0.000000 17 C 1.346022 0.000000 18 C 2.416979 1.456520 0.000000 19 C 2.746050 2.359982 1.341999 0.000000 20 C 2.444966 2.738174 2.363421 1.328851 0.000000 21 C 2.636772 3.726872 4.044784 3.616366 2.649925 22 C 3.095787 4.133616 4.643098 4.573249 3.880508 23 C 4.720430 5.566817 6.299880 6.604222 6.139384 24 C 4.841107 5.576346 5.999208 6.180300 5.785349 25 C 6.104575 6.667472 6.901483 7.107052 6.857541 26 C 7.183563 7.735997 8.084109 8.397267 8.165327 27 C 8.393174 8.843431 9.058495 9.372664 9.230749 28 C 8.669314 9.020773 9.009845 9.235570 9.177824 29 C 7.809343 8.133625 7.974943 8.088335 8.044586 30 C 6.493692 6.915724 6.852640 6.940626 6.801421 31 C 10.037832 10.318684 10.224746 10.454908 10.463672 32 H 5.612491 6.269050 6.959610 6.532701 5.690033 33 H 5.522944 6.128755 6.007497 4.886291 3.869389 34 H 1.082890 2.109505 3.402443 3.828498 3.433373 35 H 3.300736 2.195738 1.088199 2.160750 3.330618 36 H 3.478921 4.381189 4.358824 3.684706 2.728067 37 H 5.537955 6.326183 7.149359 7.561132 7.141910 38 H 7.235796 7.863175 8.395167 8.770583 8.475442 39 H 9.259719 9.712016 9.999308 10.370237 10.228346 40 H 8.304684 8.540931 8.201156 8.233569 8.264778 41 H 5.935924 6.331946 6.117971 6.072116 5.934633 42 H 4.305819 5.242927 5.254433 4.231870 2.933983 43 H 4.676054 5.872292 6.281376 5.510295 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888563 2.423241 0.000000 24 C 3.612730 2.216506 1.367986 0.000000 25 C 4.863778 3.586837 2.540186 1.475034 0.000000 26 C 6.097069 4.721684 3.024838 2.507402 1.400823 27 C 7.281700 5.973561 4.407862 3.778601 2.421890 28 C 7.448781 6.305947 5.209477 4.268426 2.793516 29 C 6.486334 5.516640 4.953303 3.764008 2.421455 30 C 5.124978 4.130530 3.771831 2.484874 1.400289 31 C 8.829876 7.726974 6.623750 5.706813 4.231916 32 H 6.320157 7.339385 9.052858 9.475962 10.908695 33 H 4.999663 6.450489 8.783691 8.595547 9.769954 34 H 2.968780 3.076090 4.279087 4.701423 6.052299 35 H 4.842626 5.244051 6.653411 6.263909 6.980418 36 H 1.085541 2.129439 4.483847 3.906954 4.937923 37 H 4.931102 3.482357 1.080021 2.211382 2.944270 38 H 6.292034 4.839976 2.725366 2.734176 2.161382 39 H 8.227286 6.869159 5.071590 4.655340 3.406625 40 H 6.949250 6.155264 5.896469 4.634550 3.406269 41 H 4.466779 3.730027 4.035732 2.673453 2.145534 42 H 2.752460 4.145102 6.480823 6.199344 7.341495 43 H 3.077388 4.102188 6.081290 6.113393 7.382191 26 27 28 29 30 26 C 0.000000 27 C 1.385681 0.000000 28 C 2.407873 1.399763 0.000000 29 C 2.788555 2.425959 1.398712 0.000000 30 C 2.414806 2.789959 2.408755 1.386853 0.000000 31 C 3.722436 2.455954 1.438400 2.456684 3.724333 32 H 11.926503 13.249512 13.638962 12.769048 11.391802 33 H 11.047333 12.170260 12.157298 11.016534 9.767368 34 H 6.985453 8.266001 8.714030 7.996894 6.664869 35 H 8.112634 8.970945 8.840957 7.823548 6.827156 36 H 6.256621 7.320081 7.303589 6.217621 4.927833 37 H 2.914757 4.248432 5.283730 5.309434 4.311003 38 H 1.084726 2.133967 3.386423 3.873183 3.402560 39 H 2.149957 1.084134 2.154957 3.406237 3.874058 40 H 3.872796 3.406311 2.153766 1.084272 2.150816 41 H 3.392539 3.873373 3.395353 2.149169 1.083494 42 H 8.599835 9.713262 9.737821 8.653260 7.387183 43 H 8.471369 9.683544 9.935470 9.032175 7.721591 31 32 33 34 35 31 C 0.000000 32 H 15.054090 0.000000 33 H 13.448359 4.165514 0.000000 34 H 10.112367 5.561557 6.093398 0.000000 35 H 9.970646 8.003534 6.998700 4.185546 0.000000 36 H 8.622675 6.889522 4.865611 3.979360 5.082768 37 H 6.626473 9.743213 9.761509 4.968418 7.444614 38 H 4.587847 11.772763 11.256238 6.877192 8.488855 39 H 2.672167 14.060795 13.148624 9.051964 9.895633 40 H 2.673251 13.249989 11.202922 8.612221 7.984244 41 H 4.602992 10.766171 8.885863 6.257937 6.130451 42 H 11.045332 5.193459 2.568619 4.792599 6.215757 43 H 11.295036 4.798245 3.534374 4.763696 7.283248 36 37 38 39 40 36 H 0.000000 37 H 5.557569 0.000000 38 H 6.606118 2.255372 0.000000 39 H 8.319639 4.702985 2.462442 0.000000 40 H 6.540882 6.331239 4.957390 4.298182 0.000000 41 H 4.124149 4.781690 4.293613 4.957490 2.485963 42 H 2.492136 7.489498 8.827790 10.680318 8.921544 43 H 3.227120 6.963929 8.500101 10.550915 9.473529 41 42 43 41 H 0.000000 42 H 6.571320 0.000000 43 H 7.097890 1.782279 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257095 0.0636751 0.0617345 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7201039616 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000020 0.000124 -0.000084 Rot= 1.000000 -0.000003 0.000004 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1322. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2229 2145. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1322. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2010 1918. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487874 A.U. after 6 cycles NFock= 6 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 0.000004921 0.000011693 0.000001228 2 9 -0.000002246 -0.000001599 -0.000001409 3 9 0.000002906 0.000000709 -0.000001663 4 8 -0.000007196 0.000014076 0.000014213 5 1 0.000007762 -0.000001876 -0.000015617 6 7 -0.000005944 -0.000007709 0.000016398 7 7 0.000003333 -0.000003593 0.000001195 8 7 0.000003453 0.000000339 0.000000776 9 7 0.000001094 -0.000002148 -0.000000487 10 7 0.000001450 -0.000002285 -0.000002698 11 6 -0.000003708 0.000004184 -0.000013554 12 6 0.000002512 0.000017006 -0.000001387 13 6 -0.000004457 0.000007176 -0.000002283 14 6 0.000007362 -0.000013714 -0.000000908 15 6 -0.000009739 0.000010095 0.000001038 16 6 0.000007587 -0.000007955 0.000000580 17 6 0.000000502 0.000007299 0.000003961 18 6 -0.000003025 -0.000007390 -0.000000352 19 6 -0.000003720 -0.000001980 0.000004982 20 6 -0.000002021 -0.000002652 -0.000001758 21 6 -0.000001393 0.000001132 -0.000002632 22 6 0.000003291 -0.000004468 -0.000006440 23 6 -0.000004095 -0.000003798 0.000007773 24 6 0.000001178 -0.000001749 -0.000002060 25 6 -0.000000136 -0.000004707 0.000001142 26 6 -0.000000491 0.000000396 0.000007500 27 6 0.000002947 -0.000007057 -0.000007928 28 6 0.000001015 0.000004764 0.000002978 29 6 0.000000099 -0.000006492 -0.000003988 30 6 -0.000000208 0.000005672 0.000002230 31 6 -0.000002185 -0.000004095 0.000002140 32 1 0.000000391 0.000000626 -0.000000287 33 1 0.000000383 0.000002991 -0.000002101 34 1 -0.000001018 -0.000000499 0.000000958 35 1 -0.000003331 0.000000350 -0.000002197 36 1 -0.000000712 0.000001551 -0.000000341 37 1 0.000001341 -0.000002799 0.000000446 38 1 0.000001953 -0.000002956 -0.000000945 39 1 0.000000979 -0.000002744 0.000001289 40 1 -0.000000839 0.000000565 0.000000436 41 1 -0.000000910 -0.000000460 0.000000768 42 1 0.000001458 0.000002296 -0.000001481 43 1 -0.000000544 0.000001808 0.000000488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017006 RMS 0.000005081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016471 RMS 0.000002694 Search for a local minimum. Step number 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.91D-08 DEPred=-1.56D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.75D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00210 0.00510 0.01058 0.01068 0.01149 Eigenvalues --- 0.01450 0.01486 0.01532 0.01724 0.01788 Eigenvalues --- 0.01837 0.01858 0.01918 0.02047 0.02092 Eigenvalues --- 0.02094 0.02146 0.02152 0.02182 0.02182 Eigenvalues --- 0.02206 0.02212 0.02213 0.02300 0.02340 Eigenvalues --- 0.02376 0.02448 0.02473 0.02527 0.02559 Eigenvalues --- 0.02579 0.02668 0.02946 0.03261 0.03627 Eigenvalues --- 0.04664 0.05642 0.05900 0.06035 0.07125 Eigenvalues --- 0.08345 0.09062 0.09208 0.11267 0.12799 Eigenvalues --- 0.13169 0.15561 0.15816 0.15931 0.15989 Eigenvalues --- 0.15999 0.16001 0.16008 0.16032 0.16091 Eigenvalues --- 0.16450 0.17646 0.17906 0.20360 0.21140 Eigenvalues --- 0.21997 0.22145 0.22929 0.23061 0.23403 Eigenvalues --- 0.23726 0.23957 0.24229 0.24620 0.24688 Eigenvalues --- 0.25000 0.25114 0.25991 0.26163 0.27350 Eigenvalues --- 0.29610 0.29851 0.30590 0.31969 0.33150 Eigenvalues --- 0.33358 0.33998 0.34258 0.34491 0.34871 Eigenvalues --- 0.34997 0.35124 0.35206 0.35317 0.35369 Eigenvalues --- 0.35429 0.35445 0.35636 0.35681 0.35838 Eigenvalues --- 0.35948 0.35998 0.37331 0.40283 0.41920 Eigenvalues --- 0.42478 0.42768 0.44809 0.45737 0.46451 Eigenvalues --- 0.46517 0.47497 0.47897 0.48857 0.49533 Eigenvalues --- 0.50226 0.51651 0.52020 0.53838 0.54227 Eigenvalues --- 0.55248 0.56554 0.58024 0.60347 0.60869 Eigenvalues --- 0.64261 0.66349 1.29630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.95786145D-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: 1.50198 -0.50198 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020930 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 3.29601 -0.00001 -0.00002 -0.00001 -0.00003 3.29598 R2 3.24039 0.00000 0.00001 0.00001 0.00001 3.24040 R3 2.53247 0.00000 0.00002 -0.00000 0.00002 2.53249 R4 2.55177 0.00000 -0.00001 0.00001 -0.00000 2.55177 R5 1.84798 0.00002 0.00001 0.00002 0.00003 1.84802 R6 2.60754 -0.00001 -0.00002 -0.00001 -0.00003 2.60751 R7 2.55954 -0.00000 -0.00001 -0.00000 -0.00001 2.55953 R8 2.49524 -0.00000 0.00001 -0.00001 0.00000 2.49524 R9 2.55230 0.00001 -0.00001 0.00001 -0.00000 2.55230 R10 2.49664 0.00000 0.00001 -0.00000 0.00001 2.49665 R11 2.53679 0.00000 -0.00001 0.00001 0.00000 2.53679 R12 2.74790 -0.00000 -0.00000 -0.00001 -0.00001 2.74789 R13 2.45652 0.00000 0.00000 0.00000 0.00000 2.45653 R14 2.60294 0.00001 -0.00002 0.00001 -0.00000 2.60293 R15 2.18770 -0.00000 -0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00001 -0.00000 0.00001 2.04130 R17 2.04145 0.00000 0.00000 -0.00000 0.00000 2.04145 R18 2.86561 -0.00000 -0.00002 0.00000 -0.00002 2.86559 R19 2.05489 0.00000 -0.00000 0.00000 -0.00000 2.05489 R20 2.06683 0.00000 0.00001 -0.00000 0.00001 2.06683 R21 2.93670 0.00000 0.00008 -0.00001 0.00007 2.93677 R22 2.78273 0.00000 -0.00000 0.00000 0.00000 2.78274 R23 2.80634 -0.00000 -0.00001 0.00000 -0.00001 2.80633 R24 2.78777 -0.00000 0.00000 -0.00000 0.00000 2.78777 R25 2.97503 -0.00000 -0.00002 -0.00001 -0.00003 2.97500 R26 2.54361 0.00000 0.00000 0.00000 0.00001 2.54362 R27 2.04637 0.00000 0.00000 -0.00000 0.00000 2.04637 R28 2.75242 -0.00001 -0.00003 0.00001 -0.00003 2.75240 R29 2.53601 -0.00000 0.00001 -0.00001 -0.00000 2.53601 R30 2.05640 0.00000 0.00000 -0.00000 0.00000 2.05640 R31 2.51116 -0.00000 0.00001 -0.00001 -0.00000 2.51116 R32 2.79208 0.00000 -0.00000 0.00000 0.00000 2.79209 R33 2.05138 0.00000 0.00001 -0.00000 0.00001 2.05138 R34 2.58512 -0.00000 -0.00000 -0.00000 -0.00000 2.58512 R35 2.04094 0.00000 0.00000 0.00000 0.00001 2.04095 R36 2.78741 -0.00000 0.00000 -0.00000 0.00000 2.78741 R37 2.64717 0.00000 -0.00001 0.00000 -0.00000 2.64717 R38 2.64616 0.00000 -0.00002 0.00001 -0.00001 2.64615 R39 2.61856 -0.00001 0.00001 -0.00001 -0.00000 2.61856 R40 2.04984 0.00000 0.00001 0.00000 0.00001 2.04984 R41 2.64517 0.00000 -0.00001 0.00001 -0.00000 2.64517 R42 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 -0.00001 0.00000 -0.00001 2.64318 R44 2.71818 -0.00000 0.00002 -0.00001 0.00001 2.71819 R45 2.62077 -0.00000 0.00001 -0.00001 0.00001 2.62078 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00001 -0.00000 0.00000 2.04751 A1 1.55234 0.00001 -0.00001 0.00002 0.00001 1.55236 A2 1.87122 -0.00000 0.00004 -0.00003 0.00001 1.87123 A3 1.79417 0.00001 0.00001 0.00002 0.00003 1.79420 A4 1.79381 0.00000 0.00001 -0.00001 0.00000 1.79381 A5 1.91074 0.00000 -0.00000 0.00002 0.00002 1.91076 A6 2.09590 -0.00000 0.00002 -0.00002 -0.00001 2.09589 A7 2.27652 0.00000 -0.00002 0.00001 -0.00001 2.27651 A8 1.95004 0.00000 -0.00000 0.00001 0.00001 1.95005 A9 2.00038 -0.00001 -0.00001 -0.00000 -0.00002 2.00037 A10 2.15817 0.00000 -0.00001 0.00001 0.00000 2.15817 A11 2.12463 0.00000 0.00002 -0.00001 0.00001 2.12465 A12 1.92563 -0.00001 -0.00000 -0.00002 -0.00003 1.92560 A13 2.21583 0.00000 -0.00001 0.00001 -0.00001 2.21582 A14 2.14168 0.00001 0.00002 0.00002 0.00004 2.14172 A15 1.92676 -0.00001 -0.00001 -0.00001 -0.00002 1.92674 A16 1.88686 0.00000 0.00000 -0.00000 0.00000 1.88686 A17 1.90269 0.00000 -0.00002 -0.00000 -0.00002 1.90267 A18 1.95979 0.00000 0.00002 0.00001 0.00002 1.95981 A19 1.87438 0.00000 0.00000 -0.00000 0.00000 1.87438 A20 1.91286 -0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97808 0.00000 -0.00001 0.00001 0.00000 1.97808 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-0.00008 -0.87992 D37 2.89204 0.00000 0.00003 -0.00008 -0.00005 2.89199 D38 1.58915 0.00000 0.00004 -0.00007 -0.00003 1.58912 D39 -0.04473 0.00000 -0.00007 0.00002 -0.00005 -0.04479 D40 -2.56293 0.00000 0.00003 0.00005 0.00008 -2.56285 D41 2.45541 0.00000 -0.00008 0.00001 -0.00007 2.45534 D42 -0.06279 0.00000 0.00002 0.00004 0.00006 -0.06273 D43 0.07326 0.00000 0.00006 0.00004 0.00010 0.07336 D44 2.66194 0.00000 0.00005 0.00000 0.00005 2.66199 D45 -2.38788 -0.00000 0.00003 0.00002 0.00005 -2.38783 D46 0.20080 -0.00000 0.00002 -0.00002 0.00000 0.20080 D47 -2.88906 0.00000 0.00019 -0.00000 0.00019 -2.88888 D48 0.26710 0.00000 0.00017 -0.00001 0.00016 0.26726 D49 -0.30143 -0.00000 0.00008 -0.00004 0.00004 -0.30139 D50 2.85473 -0.00000 0.00006 -0.00004 0.00002 2.85475 D51 2.27208 0.00000 0.00021 -0.00001 0.00020 2.27228 D52 -0.85494 0.00000 0.00019 -0.00001 0.00017 -0.85477 D53 0.09979 -0.00000 -0.00026 0.00006 -0.00019 0.09959 D54 3.08438 -0.00000 -0.00021 0.00001 -0.00021 3.08417 D55 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2.72280 -0.00000 0.00010 -0.00008 0.00001 2.72281 D74 -0.25482 -0.00000 0.00005 -0.00002 0.00003 -0.25479 D75 -0.14160 -0.00000 0.00001 -0.00015 -0.00013 -0.14173 D76 2.98728 -0.00000 0.00004 -0.00014 -0.00010 2.98718 D77 1.17492 -0.00000 0.00006 -0.00014 -0.00008 1.17484 D78 -1.97938 -0.00000 0.00009 -0.00014 -0.00005 -1.97943 D79 -2.75435 -0.00000 0.00003 -0.00011 -0.00008 -2.75443 D80 0.37454 -0.00000 0.00006 -0.00011 -0.00005 0.37449 D81 0.01152 0.00000 -0.00001 -0.00000 -0.00001 0.01151 D82 -3.13830 0.00000 -0.00001 0.00000 -0.00001 -3.13831 D83 -3.12490 -0.00000 0.00001 -0.00000 0.00001 -3.12489 D84 0.00845 0.00000 0.00001 0.00000 0.00001 0.00847 D85 -3.00845 0.00000 0.00013 0.00003 0.00016 -3.00829 D86 0.13385 0.00000 0.00013 0.00004 0.00016 0.13402 D87 0.14172 0.00000 0.00013 0.00002 0.00015 0.14188 D88 -2.99916 0.00000 0.00013 0.00003 0.00016 -2.99900 D89 -3.13345 0.00000 0.00000 0.00001 0.00001 -3.13344 D90 0.01821 0.00000 0.00002 0.00000 0.00002 0.01823 D91 0.00744 -0.00000 0.00000 -0.00000 0.00000 0.00744 D92 -3.12409 -0.00000 0.00002 -0.00001 0.00001 -3.12407 D93 3.13495 -0.00000 -0.00000 -0.00001 -0.00001 3.13494 D94 -0.00538 -0.00000 -0.00000 -0.00000 -0.00001 -0.00539 D95 -0.00595 0.00000 -0.00000 0.00000 -0.00000 -0.00595 D96 3.13690 0.00000 -0.00000 0.00000 -0.00000 3.13690 D97 -0.00382 0.00000 -0.00000 0.00000 -0.00000 -0.00382 D98 -3.14054 -0.00000 0.00000 -0.00000 0.00000 -3.14054 D99 3.12783 0.00000 -0.00002 0.00001 -0.00001 3.12782 D100 -0.00889 0.00000 -0.00001 0.00000 -0.00001 -0.00890 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14009 -0.00000 0.00000 -0.00001 -0.00000 -3.14010 D103 3.13541 -0.00000 -0.00001 0.00000 -0.00001 3.13540 D104 -0.00334 0.00000 -0.00000 -0.00000 -0.00001 -0.00334 D105 0.00281 0.00000 -0.00000 0.00000 0.00000 0.00281 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14155 0.00000 -0.00000 0.00001 0.00000 3.14155 D108 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D111 -3.13944 0.00000 -0.00000 0.00000 0.00000 -3.13944 D112 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001351 0.000006 NO RMS Displacement 0.000209 0.000004 NO Predicted change in Energy=-6.130800D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.585251 5.329923 7.265441 2 9 0 -1.125445 7.963461 3.821746 3 9 0 3.877655 9.620977 3.833775 4 8 0 3.100576 5.639033 4.899485 5 1 0 3.273525 5.388959 3.970026 6 7 0 5.295480 7.403096 0.960876 7 7 0 4.412427 6.002446 2.486963 8 7 0 4.967046 7.072611 3.096318 9 7 0 2.038014 7.548767 8.475181 10 7 0 -0.337327 9.378997 15.477398 11 6 0 4.631558 6.248595 1.207557 12 6 0 5.484502 7.896194 2.171103 13 6 0 4.926772 7.188428 4.545258 14 6 0 3.520002 6.944229 5.055996 15 6 0 2.407739 8.019915 4.911401 16 6 0 1.048224 7.531825 4.566651 17 6 0 0.103979 8.391177 4.140390 18 6 0 0.340261 9.822997 4.264775 19 6 0 1.629355 10.190844 4.202442 20 6 0 2.656485 9.360357 4.347814 21 6 0 3.045009 7.597134 6.287471 22 6 0 2.262150 6.935077 7.351354 23 6 0 0.958693 5.543841 8.847218 24 6 0 1.299735 6.772998 9.341431 25 6 0 0.947543 7.316316 10.666758 26 6 0 0.337981 6.517676 11.642929 27 6 0 0.003821 7.043840 12.880506 28 6 0 0.282555 8.386824 13.159857 29 6 0 0.896499 9.193177 12.195878 30 6 0 1.225257 8.657141 10.959774 31 6 0 -0.060831 8.936901 14.443801 32 1 0 4.300318 5.571460 0.433848 33 1 0 5.970952 8.826866 2.424564 34 1 0 0.817833 6.479181 4.673953 35 1 0 -0.477984 10.458388 4.597840 36 1 0 3.668152 8.390465 6.688379 37 1 0 0.378000 4.763018 9.315792 38 1 0 0.128993 5.472361 11.442233 39 1 0 -0.466977 6.422905 13.634256 40 1 0 1.110650 10.232212 12.419925 41 1 0 1.700781 9.271354 10.204404 42 1 0 5.298607 8.173747 4.816039 43 1 0 5.571187 6.420285 4.982195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112967 0.000000 3 F 5.953536 5.270533 0.000000 4 O 2.826572 4.942038 4.194695 0.000000 5 H 3.703177 5.099116 4.277091 0.977928 0.000000 6 N 7.603380 7.051728 3.896507 4.841711 4.147292 7 N 5.592769 6.024554 3.897903 2.770070 1.967979 8 N 5.644031 6.199864 2.867888 2.964839 2.542845 9 N 2.567438 5.642155 5.405644 4.190671 5.146619 10 N 9.355616 11.767715 12.385419 11.734511 12.703475 11 C 6.842654 6.551171 4.340317 4.042995 3.196007 12 C 6.909572 6.813263 2.884668 4.268717 3.796151 13 C 4.692462 6.144387 2.743019 2.420970 2.510419 14 C 3.351252 4.913490 2.964240 1.379837 1.912837 15 C 3.667976 3.697827 2.425970 2.479670 2.925355 16 C 3.524236 2.337955 3.592679 2.811687 3.146395 17 C 4.618591 1.340135 3.980836 4.138854 4.369022 18 C 5.544521 2.408827 3.569276 5.052499 5.324623 19 C 5.745648 3.563017 2.348515 4.834185 5.080887 20 C 5.089645 4.065841 1.350340 3.788114 4.036764 21 C 2.868373 4.858671 3.287836 2.400782 3.209176 22 C 1.744160 4.999151 4.711399 2.897300 3.853147 23 C 1.714746 5.954290 7.090698 4.492362 5.400874 24 C 2.544350 6.145374 6.714978 4.925422 5.887563 25 C 3.990161 7.181245 7.783745 6.380460 7.346504 26 C 4.704130 8.087201 9.118259 7.340162 8.292458 27 C 6.080081 9.175080 10.173081 8.675256 9.634638 28 C 6.766520 9.453149 10.070933 9.150155 10.118601 29 C 6.301454 8.702101 8.887918 8.409949 9.369470 30 C 4.984784 7.547082 7.664468 7.025162 7.983295 31 C 8.200532 10.719564 11.338090 10.581323 11.550142 32 H 7.355310 6.829233 5.304407 4.624485 3.686755 33 H 7.409256 7.283985 2.645444 4.952431 4.635058 34 H 2.936926 2.589531 4.465344 2.442873 2.777503 35 H 6.137930 2.691874 4.500739 6.010263 6.337750 36 H 3.746785 5.601651 3.115576 3.330564 4.068686 37 H 2.445972 6.533585 8.117874 5.261520 6.111717 38 H 4.425672 8.114865 9.442040 7.187881 8.107338 39 H 6.779975 9.954510 11.187177 9.467741 10.414305 40 H 7.129263 9.169299 9.041676 9.034053 9.976769 41 H 4.917899 7.101864 6.741360 6.579919 7.510924 42 H 5.279765 6.503944 2.253535 3.356051 3.545665 43 H 4.721207 6.969428 3.798861 2.592511 2.714290 6 7 8 9 10 6 N 0.000000 7 N 2.251787 0.000000 8 N 2.185681 1.350618 0.000000 9 N 8.191281 6.624780 6.143137 0.000000 10 N 15.695927 14.237720 13.665538 7.617285 0.000000 11 C 1.354443 1.321169 2.087815 7.825298 15.431060 12 C 1.320426 2.198952 1.342412 7.193079 14.599653 13 C 3.609685 2.430573 1.454120 4.890712 12.329680 14 C 4.486969 2.878074 2.439417 3.775259 11.375970 15 C 4.932156 3.737225 3.277493 3.613753 11.001036 16 C 5.572913 4.240514 4.210691 4.031945 11.152408 17 C 6.167438 5.196401 5.145689 4.820846 11.388515 18 C 6.428519 5.860014 5.507908 5.077599 11.241850 19 C 5.632030 5.313289 4.699688 5.040226 11.473952 20 C 4.718741 4.221571 3.484066 4.549673 11.525229 21 C 5.785749 4.342433 3.762022 2.408828 9.953391 22 C 7.089312 5.399610 5.043878 1.299939 8.874831 23 C 9.190155 7.251996 7.174739 2.307179 7.768357 24 C 9.305735 7.567452 7.248474 1.377411 6.864495 25 C 10.635611 8.980018 8.574810 2.458896 5.389601 26 C 11.809615 10.034853 9.735541 3.740038 4.831806 27 C 13.046390 11.337815 10.971088 4.878502 3.509015 28 C 13.225440 11.689814 11.177944 5.072490 2.596085 29 C 12.197569 10.807662 10.191573 4.225012 3.510731 30 C 10.868179 9.433663 8.851309 2.839413 4.834425 31 C 14.588759 13.099124 12.550717 6.477383 1.157680 32 H 2.150116 2.100857 3.128374 8.584335 16.196095 33 H 2.150759 3.226490 2.129904 7.328814 14.507781 34 H 5.889812 4.234538 4.478511 4.133061 11.245344 35 H 7.476309 6.944591 6.585317 5.461677 10.933877 36 H 6.035510 4.889629 4.040639 2.560951 9.709167 37 H 10.047699 8.027808 8.066934 3.350026 7.732034 38 H 11.843951 9.941110 9.778643 4.093803 5.635762 39 H 13.956405 12.175694 11.874294 5.844536 3.486038 40 H 12.523039 11.289658 10.572820 4.860235 3.488947 41 H 10.092326 8.808954 8.125752 2.463989 5.654197 42 H 3.931437 3.305217 2.068786 4.940789 12.119445 43 H 4.148848 2.782714 2.084958 5.094874 12.402170 11 12 13 14 15 11 C 0.000000 12 C 2.090578 0.000000 13 C 3.480041 2.539411 0.000000 14 C 4.065704 3.617748 1.516407 0.000000 15 C 4.669198 4.122015 2.677865 1.554071 0.000000 16 C 5.076463 5.054896 3.893779 2.587356 1.485047 17 C 5.804407 5.750924 4.986969 3.821152 2.457560 18 C 6.366959 5.878711 5.296764 4.361661 2.818456 19 C 5.789982 4.924827 4.472694 3.852741 2.412766 20 C 4.842024 3.857399 3.148089 2.661739 1.475225 21 C 5.490103 4.794273 2.596802 1.472561 1.574302 22 C 6.620543 6.175945 3.877960 2.617430 2.674218 23 C 8.505942 8.401608 6.079241 4.784846 4.870455 24 C 8.805450 8.377795 6.027541 4.829478 4.733671 25 C 10.207276 9.648648 7.302286 6.183578 5.979244 26 C 11.287347 10.867496 8.478434 7.327679 7.200978 27 C 12.581976 12.060501 9.681566 8.578835 8.380822 28 C 12.897415 12.167731 9.859828 8.845038 8.525729 29 C 11.973489 11.100813 8.876604 7.932115 7.531534 30 C 10.607060 9.795966 7.550123 6.561594 6.195736 31 C 14.298380 13.507513 11.221163 10.243241 9.889457 32 H 1.080212 3.134443 4.462143 4.884428 5.442909 33 H 3.150010 1.080290 2.876132 4.059053 4.419504 34 H 5.158835 5.481786 4.171688 2.768383 2.226666 35 H 7.437997 6.928574 6.317183 5.342575 3.791025 36 H 5.962815 4.893793 2.760794 2.185914 2.209887 37 H 9.275947 9.324148 7.023670 5.725009 5.841737 38 H 11.208222 10.977718 8.575071 7.378981 7.371193 39 H 13.433105 12.999791 10.596624 9.473876 9.322159 40 H 12.408997 11.385337 9.264868 8.416843 7.934396 41 H 9.933266 8.985629 6.838971 5.935585 5.484685 42 H 4.143948 2.665948 1.087400 2.175484 2.896529 43 H 3.893619 3.176170 1.093722 2.118331 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346024 0.000000 18 C 2.416984 1.456506 0.000000 19 C 2.746041 2.359962 1.341998 0.000000 20 C 2.444978 2.738178 2.363434 1.328849 0.000000 21 C 2.636785 3.726944 4.044926 3.616456 2.649939 22 C 3.095851 4.133789 4.643351 4.573412 3.880558 23 C 4.720525 5.567053 6.300192 6.604421 6.139456 24 C 4.841240 5.576662 5.999627 6.180577 5.785447 25 C 6.104743 6.667863 6.902002 7.107402 6.857670 26 C 7.183777 7.736462 8.084696 8.397658 8.165475 27 C 8.393396 8.843923 9.059124 9.373089 9.230910 28 C 8.669513 9.021235 9.010461 9.235997 9.177985 29 C 7.809496 8.134014 7.975492 8.088723 8.044725 30 C 6.493821 6.916068 6.853135 6.940971 6.801540 31 C 10.038044 10.319169 10.225390 10.455359 10.463846 32 H 5.612415 6.268853 6.959427 6.532615 5.690084 33 H 5.522582 6.128234 6.006940 4.885770 3.869004 34 H 1.082891 2.109503 3.402441 3.828490 3.433392 35 H 3.300766 2.195746 1.088200 2.160740 3.330628 36 H 3.478939 4.381275 4.358998 3.684826 2.728077 37 H 5.538036 6.326406 7.149657 7.561319 7.141976 38 H 7.236022 7.863652 8.395748 8.770961 8.475583 39 H 9.259968 9.712547 9.999972 10.370685 10.228521 40 H 8.304812 8.541281 8.201672 8.233942 8.264908 41 H 5.935996 6.332199 6.118375 6.072406 5.934723 42 H 4.305812 5.242894 5.254437 4.231855 2.933954 43 H 4.676045 5.872258 6.281379 5.510279 4.188311 21 22 23 24 25 21 C 0.000000 22 C 1.477509 0.000000 23 C 3.888577 2.423251 0.000000 24 C 3.612734 2.216511 1.367985 0.000000 25 C 4.863782 3.586842 2.540180 1.475034 0.000000 26 C 6.097061 4.721680 3.024837 2.507400 1.400821 27 C 7.281694 5.973559 4.407855 3.778598 2.421887 28 C 7.448788 6.305955 5.209469 4.268427 2.793517 29 C 6.486349 5.516651 4.953287 3.764006 2.421451 30 C 5.124990 4.130539 3.771815 2.484870 1.400284 31 C 8.829888 7.726988 6.623747 5.706820 4.231923 32 H 6.320131 7.339310 9.052735 9.475876 10.908624 33 H 4.999544 6.450375 8.783591 8.595446 9.769860 34 H 2.968766 3.076096 4.279118 4.701479 6.052383 35 H 4.842841 5.244416 6.653873 6.264506 6.981154 36 H 1.085545 2.129444 4.483863 3.906954 4.937916 37 H 4.931114 3.482367 1.080024 2.211396 2.944286 38 H 6.292009 4.839958 2.725365 2.734166 2.161379 39 H 8.227278 6.869157 5.071590 4.655340 3.406625 40 H 6.949271 6.155279 5.896452 4.634549 3.406266 41 H 4.466802 3.730043 4.035715 2.673451 2.145533 42 H 2.752508 4.145142 6.480869 6.199375 7.341516 43 H 3.077385 4.102152 6.081255 6.113318 7.382087 26 27 28 29 30 26 C 0.000000 27 C 1.385680 0.000000 28 C 2.407873 1.399763 0.000000 29 C 2.788548 2.425952 1.398710 0.000000 30 C 2.414802 2.789956 2.408759 1.386856 0.000000 31 C 3.722443 2.455962 1.438406 2.456688 3.724343 32 H 11.926396 13.249418 13.638915 12.769032 11.391776 33 H 11.047215 12.170150 12.157220 11.016480 9.767305 34 H 6.985583 8.266134 8.714137 7.996957 6.664912 35 H 8.113463 8.971836 8.841829 7.824331 6.827864 36 H 6.256592 7.320052 7.303582 6.217633 4.927847 37 H 2.914789 4.248452 5.283740 5.309431 4.311000 38 H 1.084730 2.133974 3.386430 3.873180 3.402556 39 H 2.149959 1.084136 2.154955 3.406231 3.874057 40 H 3.872791 3.406306 2.153763 1.084274 2.150819 41 H 3.392538 3.873372 3.395359 2.149174 1.083497 42 H 8.599814 9.713243 9.737837 8.653312 7.387241 43 H 8.471205 9.683373 9.935344 9.032102 7.721535 31 32 33 34 35 31 C 0.000000 32 H 15.054056 0.000000 33 H 13.448292 4.165529 0.000000 34 H 10.112486 5.561488 6.093112 0.000000 35 H 9.971554 8.003316 6.998126 4.185573 0.000000 36 H 8.622673 6.889526 4.865537 3.979352 5.083021 37 H 6.626488 9.743054 9.761404 4.968435 7.445067 38 H 4.587862 11.772609 11.256089 6.877340 8.489677 39 H 2.672170 14.060684 13.148504 9.052124 9.896569 40 H 2.673251 13.250005 11.202891 8.612263 7.984982 41 H 4.603002 10.766177 8.885822 6.257932 6.131039 42 H 11.045351 5.193465 2.568611 4.792607 6.215803 43 H 11.294910 4.798236 3.534533 4.763702 7.283301 36 37 38 39 40 36 H 0.000000 37 H 5.557588 0.000000 38 H 6.606066 2.255421 0.000000 39 H 8.319603 4.703014 2.462454 0.000000 40 H 6.540908 6.331232 4.957390 4.298177 0.000000 41 H 4.124191 4.781681 4.293610 4.957492 2.485968 42 H 2.492189 7.489542 8.827732 10.680279 8.921622 43 H 3.227106 6.963893 8.499890 10.550716 9.473490 41 42 43 41 H 0.000000 42 H 6.571420 0.000000 43 H 7.097894 1.782285 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3257050 0.0636745 0.0617339 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7182449037 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000290 0.000210 -0.000145 Rot= 1.000000 -0.000004 0.000001 0.000012 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 58. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2575 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 58. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2929 1771. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487874 A.U. after 6 cycles NFock= 6 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 0.000004581 0.000002847 0.000001615 2 9 0.000003442 0.000001526 0.000001527 3 9 0.000003817 0.000003468 -0.000003161 4 8 -0.000004603 0.000002708 0.000006315 5 1 0.000004651 0.000000032 -0.000004228 6 7 -0.000008782 0.000003564 0.000006212 7 7 -0.000011363 0.000004994 -0.000002915 8 7 0.000010586 0.000003414 0.000005438 9 7 0.000004107 0.000000778 0.000000680 10 7 -0.000001266 -0.000000393 0.000001257 11 6 0.000014157 -0.000003576 -0.000007196 12 6 -0.000002924 0.000007426 -0.000008917 13 6 0.000004482 0.000002243 -0.000000729 14 6 -0.000003182 -0.000004845 0.000003504 15 6 -0.000000524 0.000005935 -0.000004763 16 6 0.000007068 -0.000003022 0.000001732 17 6 -0.000008354 -0.000002052 -0.000001281 18 6 -0.000003659 -0.000002412 0.000000741 19 6 0.000000762 0.000003340 0.000002401 20 6 -0.000010591 -0.000007011 0.000003754 21 6 0.000001376 0.000001369 -0.000002278 22 6 -0.000000087 0.000001261 -0.000003807 23 6 -0.000004298 -0.000005856 0.000001575 24 6 0.000001442 -0.000001675 -0.000000049 25 6 -0.000000373 -0.000005661 -0.000001214 26 6 -0.000000944 -0.000003435 0.000006649 27 6 0.000000875 -0.000008456 -0.000004264 28 6 -0.000001189 0.000005164 0.000005042 29 6 0.000001612 -0.000002591 -0.000005906 30 6 0.000000628 0.000009564 0.000004513 31 6 0.000003059 -0.000007829 -0.000005300 32 1 -0.000000018 0.000002134 0.000001795 33 1 -0.000000859 0.000000374 -0.000000542 34 1 0.000000212 0.000000475 0.000000758 35 1 -0.000003550 -0.000002441 -0.000001328 36 1 -0.000001914 -0.000000563 -0.000000055 37 1 0.000002229 -0.000000128 0.000000268 38 1 0.000002201 -0.000000669 0.000000186 39 1 0.000001574 -0.000002414 -0.000000102 40 1 -0.000001007 -0.000000717 -0.000000046 41 1 -0.000001521 -0.000001216 0.000002040 42 1 0.000000727 0.000000345 -0.000000526 43 1 -0.000002582 0.000004002 0.000000605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014157 RMS 0.000004137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006980 RMS 0.000002013 Search for a local minimum. Step number 15 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -5.93D-09 DEPred=-6.13D-09 R= 9.67D-01 Trust test= 9.67D-01 RLast= 1.12D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00175 0.00411 0.01017 0.01070 0.01169 Eigenvalues --- 0.01447 0.01453 0.01499 0.01734 0.01787 Eigenvalues --- 0.01827 0.01863 0.01904 0.02073 0.02094 Eigenvalues --- 0.02095 0.02146 0.02152 0.02182 0.02182 Eigenvalues --- 0.02206 0.02213 0.02213 0.02310 0.02346 Eigenvalues --- 0.02389 0.02434 0.02517 0.02527 0.02560 Eigenvalues --- 0.02629 0.02915 0.03131 0.03354 0.04499 Eigenvalues --- 0.04670 0.05723 0.05907 0.06337 0.07155 Eigenvalues --- 0.08313 0.09069 0.09227 0.11253 0.12831 Eigenvalues --- 0.13037 0.15661 0.15821 0.15918 0.15989 Eigenvalues --- 0.16000 0.16001 0.16008 0.16052 0.16167 Eigenvalues --- 0.16435 0.17722 0.18110 0.20386 0.21138 Eigenvalues --- 0.21992 0.22160 0.22888 0.23183 0.23420 Eigenvalues --- 0.23752 0.23993 0.24323 0.24633 0.24717 Eigenvalues --- 0.24999 0.25186 0.25999 0.26354 0.27374 Eigenvalues --- 0.29390 0.29900 0.30615 0.31501 0.32912 Eigenvalues --- 0.33383 0.33571 0.34353 0.34467 0.34797 Eigenvalues --- 0.34983 0.35128 0.35197 0.35305 0.35396 Eigenvalues --- 0.35415 0.35447 0.35594 0.35673 0.35880 Eigenvalues --- 0.35951 0.36006 0.37435 0.40652 0.41999 Eigenvalues --- 0.42426 0.42569 0.44571 0.45739 0.46434 Eigenvalues --- 0.46728 0.47656 0.48176 0.48819 0.49849 Eigenvalues --- 0.50400 0.51656 0.52072 0.53296 0.54302 Eigenvalues --- 0.55233 0.56795 0.57474 0.59128 0.61635 Eigenvalues --- 0.64218 0.68418 1.29909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.24068915D-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: 1.64084 -0.64084 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015911 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 3.29598 -0.00000 -0.00002 0.00000 -0.00002 3.29597 R2 3.24040 0.00000 0.00001 -0.00000 0.00001 3.24041 R3 2.53249 -0.00001 0.00001 -0.00001 0.00001 2.53249 R4 2.55177 0.00001 -0.00000 0.00001 0.00001 2.55178 R5 1.84802 0.00000 0.00002 0.00000 0.00002 1.84804 R6 2.60751 -0.00000 -0.00002 0.00000 -0.00002 2.60750 R7 2.55953 -0.00000 -0.00001 -0.00000 -0.00001 2.55951 R8 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R9 2.55230 0.00000 -0.00000 0.00001 0.00000 2.55230 R10 2.49665 0.00000 0.00000 0.00000 0.00001 2.49665 R11 2.53679 0.00000 0.00000 0.00000 0.00001 2.53680 R12 2.74789 0.00000 -0.00001 0.00001 0.00000 2.74789 R13 2.45653 0.00000 0.00000 0.00000 0.00000 2.45653 R14 2.60293 0.00000 -0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 -0.00000 0.00000 -0.00000 2.18770 R16 2.04130 -0.00000 0.00000 -0.00000 0.00000 2.04131 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.86559 0.00001 -0.00001 0.00002 0.00000 2.86560 R19 2.05489 -0.00000 -0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 0.00001 -0.00000 0.00000 2.06684 R21 2.93677 0.00000 0.00004 0.00002 0.00006 2.93683 R22 2.78274 -0.00000 0.00000 -0.00001 -0.00001 2.78273 R23 2.80633 -0.00000 -0.00001 -0.00001 -0.00001 2.80632 R24 2.78777 -0.00000 0.00000 -0.00000 -0.00000 2.78777 R25 2.97500 0.00000 -0.00002 0.00000 -0.00001 2.97499 R26 2.54362 0.00000 0.00000 0.00000 0.00001 2.54363 R27 2.04637 -0.00000 0.00000 -0.00000 -0.00000 2.04637 R28 2.75240 -0.00000 -0.00002 -0.00000 -0.00002 2.75238 R29 2.53601 0.00000 -0.00000 0.00001 0.00000 2.53601 R30 2.05640 -0.00000 0.00000 -0.00000 0.00000 2.05640 R31 2.51116 0.00000 -0.00000 0.00000 0.00000 2.51116 R32 2.79209 -0.00000 0.00000 -0.00000 0.00000 2.79209 R33 2.05138 -0.00000 0.00000 -0.00000 0.00000 2.05138 R34 2.58512 0.00000 -0.00000 0.00000 -0.00000 2.58512 R35 2.04095 -0.00000 0.00000 -0.00000 0.00000 2.04095 R36 2.78741 -0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 0.00000 -0.00000 0.00000 0.00000 2.64717 R38 2.64615 0.00001 -0.00001 0.00001 0.00000 2.64616 R39 2.61856 -0.00001 -0.00000 -0.00001 -0.00001 2.61855 R40 2.04984 -0.00000 0.00000 -0.00000 0.00000 2.04985 R41 2.64517 0.00000 -0.00000 0.00001 0.00000 2.64517 R42 2.04872 -0.00000 0.00000 -0.00000 0.00000 2.04872 R43 2.64318 0.00000 -0.00000 0.00000 -0.00000 2.64318 R44 2.71819 -0.00001 0.00001 -0.00001 -0.00000 2.71819 R45 2.62078 -0.00001 0.00000 -0.00001 -0.00000 2.62077 R46 2.04898 0.00000 0.00000 -0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55236 0.00000 0.00001 0.00000 0.00001 1.55237 A2 1.87123 -0.00000 0.00000 -0.00000 0.00000 1.87123 A3 1.79420 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0.00000 0.00002 0.01825 D91 0.00744 0.00000 0.00000 0.00000 0.00001 0.00744 D92 -3.12407 0.00000 0.00001 0.00000 0.00001 -3.12406 D93 3.13494 -0.00000 -0.00000 -0.00000 -0.00001 3.13494 D94 -0.00539 -0.00000 -0.00000 -0.00000 -0.00001 -0.00540 D95 -0.00595 -0.00000 -0.00000 -0.00000 -0.00000 -0.00595 D96 3.13690 -0.00000 -0.00000 -0.00000 -0.00000 3.13690 D97 -0.00382 -0.00000 -0.00000 -0.00000 -0.00000 -0.00383 D98 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D99 3.12782 0.00000 -0.00001 -0.00000 -0.00001 3.12781 D100 -0.00890 0.00000 -0.00000 -0.00000 -0.00001 -0.00890 D101 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14010 0.00000 -0.00000 0.00001 0.00000 -3.14009 D103 3.13540 -0.00000 -0.00000 -0.00000 -0.00001 3.13539 D104 -0.00334 0.00000 -0.00000 0.00000 -0.00000 -0.00335 D105 0.00281 0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14155 -0.00000 0.00000 -0.00001 -0.00000 3.14155 D108 -0.00130 -0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D109 0.00088 0.00000 -0.00000 0.00000 0.00000 0.00088 D110 3.14120 0.00000 -0.00000 0.00000 0.00000 3.14120 D111 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D112 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000972 0.000006 NO RMS Displacement 0.000159 0.000004 NO Predicted change in Energy=-3.628744D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.585097 5.330037 7.265396 2 9 0 -1.125384 7.963451 3.821394 3 9 0 3.877707 9.621079 3.833908 4 8 0 3.100478 5.639104 4.899502 5 1 0 3.273579 5.388966 3.970076 6 7 0 5.295401 7.403052 0.960947 7 7 0 4.412563 6.002321 2.487065 8 7 0 4.967090 7.072549 3.096397 9 7 0 2.038002 7.548798 8.475210 10 7 0 -0.337162 9.378859 15.477532 11 6 0 4.631712 6.248429 1.207651 12 6 0 5.484384 7.896208 2.171156 13 6 0 4.926755 7.188409 4.545333 14 6 0 3.519952 6.944275 5.056018 15 6 0 2.407689 8.020004 4.911393 16 6 0 1.048211 7.531890 4.566563 17 6 0 0.104003 8.391208 4.140140 18 6 0 0.340247 9.823031 4.264440 19 6 0 1.629345 10.190894 4.202253 20 6 0 2.656472 9.360430 4.347789 21 6 0 3.044931 7.597206 6.287463 22 6 0 2.262063 6.935151 7.351342 23 6 0 0.958510 5.543943 8.847167 24 6 0 1.299681 6.773042 9.341436 25 6 0 0.947554 7.316317 10.666798 26 6 0 0.338096 6.517624 11.642991 27 6 0 0.003986 7.043744 12.880595 28 6 0 0.282666 8.386740 13.159955 29 6 0 0.896510 9.193143 12.195955 30 6 0 1.225219 8.657151 10.959821 31 6 0 -0.060666 8.936773 14.443932 32 1 0 4.300552 5.571233 0.433961 33 1 0 5.970710 8.826955 2.424576 34 1 0 0.817800 6.479257 4.673926 35 1 0 -0.478052 10.458448 4.597325 36 1 0 3.668085 8.390526 6.688378 37 1 0 0.377747 4.763145 9.315700 38 1 0 0.129162 5.472298 11.442284 39 1 0 -0.466729 6.422770 13.634366 40 1 0 1.110620 10.232186 12.420009 41 1 0 1.700667 9.271404 10.204435 42 1 0 5.298638 8.173710 4.816108 43 1 0 5.571109 6.420239 4.982314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112996 0.000000 3 F 5.953505 5.270561 0.000000 4 O 2.826545 4.941945 4.194723 0.000000 5 H 3.703185 5.099113 4.277183 0.977940 0.000000 6 N 7.603278 7.051431 3.896589 4.841634 4.147188 7 N 5.592762 6.024561 3.898137 2.770081 1.967946 8 N 5.644004 6.199804 2.868045 2.964826 2.542784 9 N 2.567425 5.642425 5.405604 4.190641 5.146626 10 N 9.355598 11.768187 12.385386 11.734473 12.703474 11 C 6.842630 6.551115 4.340566 4.042984 3.195966 12 C 6.909483 6.812990 2.884672 4.268653 3.796055 13 C 4.692438 6.144361 2.743084 2.420964 2.510361 14 C 3.351236 4.913467 2.964257 1.379828 1.912840 15 C 3.667957 3.697824 2.425978 2.479674 2.925441 16 C 3.524217 2.337956 3.592707 2.811634 3.146455 17 C 4.618618 1.340137 3.980855 4.138788 4.369049 18 C 5.544581 2.408817 3.569281 5.052467 5.324662 19 C 5.745671 3.563016 2.348510 4.834168 5.080937 20 C 5.089631 4.065843 1.350344 3.788113 4.036833 21 C 2.868366 4.858720 3.287783 2.400767 3.209188 22 C 1.744150 4.999273 4.711354 2.897274 3.853156 23 C 1.714749 5.954413 7.090664 4.492342 5.400887 24 C 2.544339 6.145639 6.714939 4.925389 5.887567 25 C 3.990150 7.181602 7.783708 6.380425 7.346506 26 C 4.704115 8.087618 9.118227 7.340108 8.292439 27 C 6.080062 9.175536 10.173049 8.675201 9.634619 28 C 6.766504 9.453597 10.070902 9.150117 10.118601 29 C 6.301440 8.702497 8.887885 8.409928 9.369488 30 C 4.984774 7.547429 7.664430 7.025145 7.983317 31 C 8.200515 10.720041 11.338063 10.581284 11.550142 32 H 7.355296 6.829217 5.304686 4.624483 3.686734 33 H 7.409155 7.283631 2.645280 4.952362 4.634961 34 H 2.936864 2.589519 4.465390 2.442819 2.777587 35 H 6.138060 2.691861 4.500737 6.010263 6.337809 36 H 3.746783 5.601726 3.115478 3.330552 4.068681 37 H 2.445977 6.533664 8.117838 5.261499 6.111725 38 H 4.425650 8.115276 9.442000 7.187805 8.107293 39 H 6.779958 9.954996 11.187149 9.467679 10.414276 40 H 7.129251 9.169681 9.041646 9.034044 9.976800 41 H 4.917893 7.102149 6.741320 6.579922 7.510966 42 H 5.279761 6.503978 2.253584 3.356052 3.545622 43 H 4.721154 6.969380 3.798924 2.592498 2.714184 6 7 8 9 10 6 N 0.000000 7 N 2.251774 0.000000 8 N 2.185674 1.350620 0.000000 9 N 8.191217 6.624803 6.143126 0.000000 10 N 15.695886 14.237737 13.665528 7.617286 0.000000 11 C 1.354437 1.321172 2.087825 7.825325 15.431099 12 C 1.320425 2.198956 1.342415 7.193006 14.599599 13 C 3.609681 2.430569 1.454120 4.890676 12.329634 14 C 4.486903 2.878116 2.439421 3.775248 11.375961 15 C 4.932093 3.737370 3.277563 3.613792 11.001090 16 C 5.572763 4.240608 4.210700 4.032059 11.152570 17 C 6.167198 5.196454 5.145665 4.821083 11.388878 18 C 6.428290 5.860090 5.507917 5.077902 11.242313 19 C 5.631881 5.313409 4.699737 5.040420 11.474253 20 C 4.718684 4.221736 3.484156 4.549738 11.525336 21 C 5.785680 4.342477 3.762029 2.408835 9.953402 22 C 7.089233 5.399631 5.043868 1.299941 8.874832 23 C 9.190070 7.251999 7.174727 2.307184 7.768339 24 C 9.305659 7.567460 7.248455 1.377412 6.864490 25 C 10.635546 8.980028 8.574792 2.458898 5.389596 26 C 11.809526 10.034829 9.735491 3.740031 4.831806 27 C 13.046309 11.337795 10.971042 4.878496 3.509020 28 C 13.225391 11.689829 11.177930 5.072493 2.596084 29 C 12.197544 10.807707 10.191589 4.225023 3.510725 30 C 10.868147 9.433710 8.851327 2.839428 4.834420 31 C 14.588716 13.099139 12.550705 6.477385 1.157679 32 H 2.150116 2.100862 3.128385 8.584381 16.196156 33 H 2.150756 3.226498 2.129915 7.328714 14.507705 34 H 5.889697 4.234638 4.478527 4.133107 11.245423 35 H 7.476059 6.944666 6.585338 5.462104 10.934545 36 H 6.035456 4.889663 4.040644 2.560946 9.709173 37 H 10.047603 8.027799 8.066916 3.350035 7.732017 38 H 11.843829 9.941047 9.778557 4.093782 5.635770 39 H 13.956312 12.175656 11.874232 5.844528 3.486045 40 H 12.523039 11.289728 10.572862 4.860251 3.488938 41 H 10.092320 8.809034 8.125803 2.464018 5.654189 42 H 3.931436 3.305223 2.068788 4.940779 12.119431 43 H 4.148895 2.782652 2.084953 5.094783 12.402044 11 12 13 14 15 11 C 0.000000 12 C 2.090590 0.000000 13 C 3.480048 2.539418 0.000000 14 C 4.065728 3.617678 1.516409 0.000000 15 C 4.669311 4.121926 2.677918 1.554104 0.000000 16 C 5.076518 5.054733 3.893781 2.587346 1.485039 17 C 5.804407 5.750688 4.986967 3.821145 2.457558 18 C 6.366978 5.878489 5.296810 4.361691 2.818469 19 C 5.790067 4.924658 4.472754 3.852771 2.412771 20 C 4.842168 3.857300 3.148156 2.661765 1.475224 21 C 5.490134 4.794197 2.596805 1.472556 1.574295 22 C 6.620556 6.175865 3.877939 2.617419 2.674222 23 C 8.505935 8.401536 6.079228 4.784843 4.870453 24 C 8.805459 8.377718 6.027504 4.829465 4.733696 25 C 10.207295 9.648576 7.302242 6.183567 5.979285 26 C 11.287334 10.867402 8.478354 7.327649 7.201025 27 C 12.581971 12.060412 9.681487 8.578806 8.380874 28 C 12.897448 12.167670 9.859781 8.845028 8.525784 29 C 11.973550 11.100776 8.876590 7.932122 7.531584 30 C 10.607118 9.795925 7.550114 6.561603 6.195778 31 C 14.298417 13.507456 11.221114 10.243232 9.889516 32 H 1.080212 3.134456 4.462149 4.884465 5.443052 33 H 3.150019 1.080289 2.876158 4.058964 4.419338 34 H 5.158903 5.481662 4.171684 2.768368 2.226665 35 H 7.438000 6.928349 6.317262 5.342644 3.791062 36 H 5.962845 4.893729 2.760793 2.185906 2.209878 37 H 9.275923 9.324073 7.023659 5.725004 5.841721 38 H 11.208169 10.977594 8.574956 7.378928 7.371230 39 H 13.433084 12.999691 10.596528 9.473840 9.322215 40 H 12.409085 11.385323 9.264879 8.416864 7.934447 41 H 9.933354 8.985613 6.839002 5.935615 5.484722 42 H 4.143966 2.665948 1.087397 2.175498 2.896601 43 H 3.893593 3.176258 1.093722 2.118323 3.545632 16 17 18 19 20 16 C 0.000000 17 C 1.346028 0.000000 18 C 2.416986 1.456495 0.000000 19 C 2.746041 2.359956 1.342000 0.000000 20 C 2.444979 2.738176 2.363439 1.328849 0.000000 21 C 2.636788 3.726995 4.045026 3.616518 2.649943 22 C 3.095889 4.133901 4.643510 4.573506 3.880576 23 C 4.720546 5.567154 6.300336 6.604499 6.139467 24 C 4.841332 5.576879 5.999902 6.180744 5.785496 25 C 6.104873 6.668150 6.902363 7.107628 6.857745 26 C 7.183929 7.736788 8.085093 8.397906 8.165561 27 C 8.393558 8.844276 9.059560 9.373365 9.231007 28 C 8.669672 9.021585 9.010906 9.236285 9.178088 29 C 7.809635 8.134329 7.975908 8.088994 8.044821 30 C 6.493943 6.916350 6.853508 6.941211 6.801621 31 C 10.038213 10.319538 10.225860 10.455666 10.463958 32 H 5.612513 6.268895 6.959482 6.532736 5.690261 33 H 5.522345 6.127910 6.006611 4.885479 3.868788 34 H 1.082891 2.109500 3.402435 3.828489 3.433401 35 H 3.300783 2.195743 1.088201 2.160739 3.330639 36 H 3.478950 4.381346 4.359134 3.684915 2.728081 37 H 5.538030 6.326468 7.149760 7.561369 7.141971 38 H 7.236167 7.863967 8.396123 8.771189 8.475655 39 H 9.260143 9.712920 10.000425 10.370972 10.228624 40 H 8.304945 8.541587 8.202084 8.234215 8.265007 41 H 5.936094 6.332436 6.118706 6.072622 5.934794 42 H 4.305849 5.242945 5.254545 4.231969 2.934054 43 H 4.676026 5.872241 6.281421 5.510339 4.188371 21 22 23 24 25 21 C 0.000000 22 C 1.477510 0.000000 23 C 3.888589 2.423263 0.000000 24 C 3.612740 2.216514 1.367984 0.000000 25 C 4.863790 3.586847 2.540174 1.475034 0.000000 26 C 6.097059 4.721676 3.024830 2.507397 1.400822 27 C 7.281693 5.973554 4.407841 3.778592 2.421883 28 C 7.448800 6.305958 5.209453 4.268423 2.793513 29 C 6.486370 5.516660 4.953270 3.764003 2.421447 30 C 5.125013 4.130551 3.771804 2.484871 1.400285 31 C 8.829900 7.726991 6.623729 5.706815 4.231918 32 H 6.320178 7.339337 9.052736 9.475900 10.908660 33 H 4.999437 6.450272 8.783507 8.595349 9.769767 34 H 2.968741 3.076084 4.279083 4.701506 6.052438 35 H 4.843003 5.244660 6.654113 6.264913 6.981679 36 H 1.085546 2.129445 4.483882 3.906957 4.937919 37 H 4.931124 3.482378 1.080025 2.211404 2.944287 38 H 6.291989 4.839940 2.725360 2.734157 2.161377 39 H 8.227274 6.869151 5.071579 4.655335 3.406624 40 H 6.949301 6.155294 5.896436 4.634548 3.406264 41 H 4.466839 3.730065 4.035707 2.673457 2.145536 42 H 2.752534 4.145145 6.480881 6.199365 7.341501 43 H 3.077376 4.102098 6.081205 6.113224 7.381976 26 27 28 29 30 26 C 0.000000 27 C 1.385676 0.000000 28 C 2.407873 1.399765 0.000000 29 C 2.788548 2.425953 1.398709 0.000000 30 C 2.414806 2.789958 2.408759 1.386854 0.000000 31 C 3.722441 2.455964 1.438405 2.456687 3.724341 32 H 11.926402 13.249433 13.638967 12.769113 11.391852 33 H 11.047105 12.170044 12.157138 11.016417 9.767237 34 H 6.985660 8.266217 8.714215 7.997017 6.664959 35 H 8.114037 8.972464 8.842471 7.824934 6.828408 36 H 6.256579 7.320041 7.303588 6.217654 4.927871 37 H 2.914798 4.248448 5.283728 5.309413 4.310989 38 H 1.084731 2.133975 3.386433 3.873181 3.402558 39 H 2.149958 1.084137 2.154956 3.406232 3.874060 40 H 3.872793 3.406309 2.153764 1.084275 2.150817 41 H 3.392543 3.873374 3.395358 2.149173 1.083497 42 H 8.599763 9.713193 9.737821 8.653330 7.387264 43 H 8.471040 9.683205 9.935219 9.032025 7.721471 31 32 33 34 35 31 C 0.000000 32 H 15.054115 0.000000 33 H 13.448214 4.165538 0.000000 34 H 10.112571 5.561599 6.092926 0.000000 35 H 9.972229 8.003345 6.997795 4.185578 0.000000 36 H 8.622678 6.889569 4.865445 3.979333 5.083233 37 H 6.626472 9.743033 9.761320 4.968375 7.445262 38 H 4.587865 11.772573 11.255953 6.877417 8.490222 39 H 2.672171 14.060682 13.148389 9.052220 9.897218 40 H 2.673250 13.250113 11.202849 8.612318 7.985578 41 H 4.602999 10.766282 8.885775 6.257960 6.131523 42 H 11.045334 5.193484 2.568625 4.792630 6.215951 43 H 11.294779 4.798192 3.534684 4.763668 7.283385 36 37 38 39 40 36 H 0.000000 37 H 5.557611 0.000000 38 H 6.606032 2.255450 0.000000 39 H 8.319586 4.703017 2.462459 0.000000 40 H 6.540943 6.331212 4.957392 4.298179 0.000000 41 H 4.124238 4.781670 4.293612 4.957494 2.485966 42 H 2.492210 7.489556 8.827646 10.680212 8.921667 43 H 3.227101 6.963849 8.499682 10.550521 9.473447 41 42 43 41 H 0.000000 42 H 6.571484 0.000000 43 H 7.097887 1.782280 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256974 0.0636739 0.0617334 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7110683205 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000181 0.000145 -0.000098 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 621. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2230 2146. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2230 2146. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487874 A.U. after 5 cycles NFock= 5 Conv=0.60D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003549 -0.000000849 -0.000001547 2 9 0.000004626 0.000001565 0.000002326 3 9 0.000003921 -0.000001027 -0.000001984 4 8 -0.000000295 -0.000004000 -0.000005042 5 1 0.000001281 0.000001812 0.000004607 6 7 0.000005410 0.000003616 -0.000000071 7 7 0.000005094 -0.000005276 -0.000000516 8 7 -0.000000518 0.000009668 0.000003046 9 7 0.000001474 0.000002892 0.000000330 10 7 0.000000090 -0.000000632 0.000003776 11 6 -0.000005156 0.000007390 0.000000264 12 6 -0.000003374 0.000001358 -0.000009808 13 6 0.000002314 0.000001441 -0.000003007 14 6 -0.000005589 0.000003624 0.000005043 15 6 0.000006360 0.000001814 -0.000006946 16 6 0.000003048 -0.000000319 0.000001264 17 6 -0.000009972 -0.000007021 -0.000002387 18 6 -0.000002651 0.000000578 0.000001043 19 6 0.000001545 0.000006226 0.000000609 20 6 -0.000009950 -0.000007443 0.000004988 21 6 0.000001866 0.000000862 0.000001088 22 6 0.000003439 0.000001315 0.000001528 23 6 0.000003365 -0.000007024 -0.000000197 24 6 -0.000000936 0.000000100 0.000000144 25 6 -0.000000437 -0.000003922 -0.000002103 26 6 -0.000000155 -0.000004529 0.000003109 27 6 -0.000000020 -0.000005928 -0.000000103 28 6 0.000000247 0.000001993 0.000004840 29 6 0.000001761 -0.000000202 -0.000003957 30 6 0.000000356 0.000006917 0.000003665 31 6 -0.000000078 -0.000006523 -0.000008258 32 1 0.000000830 0.000002225 0.000002102 33 1 -0.000001634 0.000000512 0.000000444 34 1 0.000001011 0.000000463 0.000000032 35 1 -0.000003340 -0.000003551 -0.000000194 36 1 -0.000002157 -0.000000632 -0.000000074 37 1 0.000003159 0.000000629 0.000000368 38 1 0.000002374 0.000000052 0.000000681 39 1 0.000001915 -0.000002104 -0.000000610 40 1 -0.000001148 -0.000001576 -0.000000074 41 1 -0.000001547 -0.000001349 0.000001745 42 1 -0.000000638 0.000002350 -0.000000154 43 1 -0.000002343 0.000004506 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009972 RMS 0.000003543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007637 RMS 0.000001930 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= -2.25D-09 DEPred=-3.63D-09 R= 6.21D-01 Trust test= 6.21D-01 RLast= 8.83D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00156 0.00367 0.00977 0.01071 0.01176 Eigenvalues --- 0.01415 0.01452 0.01528 0.01733 0.01788 Eigenvalues --- 0.01821 0.01869 0.01898 0.02068 0.02093 Eigenvalues --- 0.02095 0.02146 0.02152 0.02182 0.02182 Eigenvalues --- 0.02206 0.02213 0.02215 0.02321 0.02380 Eigenvalues --- 0.02400 0.02434 0.02519 0.02529 0.02559 Eigenvalues --- 0.02626 0.02930 0.03213 0.03484 0.04671 Eigenvalues --- 0.05611 0.05790 0.05954 0.06728 0.07161 Eigenvalues --- 0.08268 0.09087 0.09213 0.11184 0.12766 Eigenvalues --- 0.13005 0.15554 0.15812 0.15954 0.15990 Eigenvalues --- 0.16000 0.16001 0.16008 0.16052 0.16145 Eigenvalues --- 0.16372 0.17680 0.18199 0.20369 0.21200 Eigenvalues --- 0.21982 0.22251 0.22854 0.23185 0.23431 Eigenvalues --- 0.23652 0.24087 0.24304 0.24615 0.24703 Eigenvalues --- 0.24996 0.25153 0.25965 0.26270 0.27498 Eigenvalues --- 0.29315 0.30045 0.30713 0.31122 0.33060 Eigenvalues --- 0.33401 0.33964 0.34391 0.34510 0.34896 Eigenvalues --- 0.35014 0.35162 0.35201 0.35296 0.35397 Eigenvalues --- 0.35434 0.35505 0.35572 0.35680 0.35879 Eigenvalues --- 0.35932 0.36063 0.38106 0.40633 0.42013 Eigenvalues --- 0.42487 0.43604 0.45719 0.46037 0.46527 Eigenvalues --- 0.47012 0.47655 0.48087 0.48843 0.50492 Eigenvalues --- 0.50818 0.51503 0.51833 0.52213 0.54592 Eigenvalues --- 0.55305 0.55817 0.57542 0.58707 0.61393 Eigenvalues --- 0.64230 0.70596 1.30141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.16734383D-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: 0.80831 0.19169 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.24041 -0.00000 -0.00000 -0.00000 -0.00000 3.24040 R3 2.53249 -0.00001 -0.00000 -0.00001 -0.00001 2.53248 R4 2.55178 0.00001 -0.00000 0.00001 0.00001 2.55179 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60750 0.00000 0.00000 0.00000 0.00001 2.60750 R7 2.55951 0.00000 0.00000 -0.00000 -0.00000 2.55951 R8 2.49524 -0.00000 0.00000 -0.00000 -0.00000 2.49524 R9 2.55230 0.00000 -0.00000 0.00001 0.00001 2.55231 R10 2.49665 -0.00000 -0.00000 0.00000 -0.00000 2.49665 R11 2.53680 0.00000 -0.00000 0.00001 0.00000 2.53680 R12 2.74789 0.00000 -0.00000 0.00000 0.00000 2.74789 R13 2.45653 0.00000 -0.00000 0.00000 0.00000 2.45653 R14 2.60293 0.00000 -0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.86560 0.00000 -0.00000 0.00001 0.00001 2.86561 R19 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 R20 2.06684 -0.00000 -0.00000 -0.00001 -0.00001 2.06683 R21 2.93683 -0.00001 -0.00001 -0.00002 -0.00003 2.93680 R22 2.78273 -0.00000 0.00000 0.00000 0.00000 2.78273 R23 2.80632 -0.00000 0.00000 0.00000 0.00000 2.80632 R24 2.78777 -0.00001 0.00000 -0.00001 -0.00001 2.78776 R25 2.97499 0.00000 0.00000 0.00001 0.00001 2.97500 R26 2.54363 0.00000 -0.00000 0.00000 0.00000 2.54363 R27 2.04637 -0.00000 0.00000 -0.00000 -0.00000 2.04637 R28 2.75238 0.00000 0.00000 0.00001 0.00001 2.75239 R29 2.53601 0.00000 -0.00000 -0.00000 -0.00000 2.53601 R30 2.05640 -0.00000 -0.00000 -0.00000 -0.00000 2.05640 R31 2.51116 0.00000 -0.00000 -0.00000 -0.00000 2.51116 R32 2.79209 0.00000 -0.00000 -0.00000 -0.00000 2.79209 R33 2.05138 -0.00000 -0.00000 -0.00000 -0.00000 2.05138 R34 2.58512 0.00000 0.00000 0.00000 0.00000 2.58512 R35 2.04095 -0.00000 -0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 0.00000 -0.00000 0.00000 0.00000 2.64717 R38 2.64616 0.00001 -0.00000 0.00001 0.00001 2.64617 R39 2.61855 -0.00000 0.00000 -0.00001 -0.00001 2.61854 R40 2.04985 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R41 2.64517 0.00000 -0.00000 0.00001 0.00001 2.64518 R42 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71819 -0.00001 0.00000 -0.00001 -0.00001 2.71818 R45 2.62077 -0.00000 0.00000 -0.00001 -0.00001 2.62077 R46 2.04898 -0.00000 -0.00000 0.00000 -0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 0.00000 -0.00000 0.00001 0.00000 1.55237 A2 1.87123 0.00000 -0.00000 -0.00000 -0.00000 1.87123 A3 1.79423 -0.00000 -0.00000 0.00000 0.00000 1.79423 A4 1.79382 -0.00000 -0.00000 0.00001 0.00000 1.79382 A5 1.91076 -0.00000 0.00000 -0.00001 -0.00001 1.91075 A6 2.09588 -0.00000 0.00000 -0.00001 -0.00001 2.09588 A7 2.27651 0.00001 -0.00000 0.00002 0.00002 2.27653 A8 1.95005 -0.00000 -0.00000 -0.00000 -0.00000 1.95005 A9 2.00035 0.00000 0.00000 -0.00000 -0.00000 2.00035 A10 2.15818 -0.00000 -0.00000 0.00001 0.00001 2.15819 A11 2.12465 -0.00000 -0.00000 -0.00001 -0.00001 2.12464 A12 1.92559 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21582 -0.00000 0.00000 0.00000 0.00000 2.21582 A14 2.14173 -0.00000 -0.00000 -0.00000 -0.00001 2.14173 A15 1.92674 0.00000 -0.00000 0.00001 0.00001 1.92675 A16 1.88687 -0.00000 -0.00000 0.00000 0.00000 1.88687 A17 1.90266 0.00000 0.00000 0.00001 0.00001 1.90267 A18 1.95983 -0.00000 -0.00000 -0.00000 -0.00001 1.95982 A19 1.87437 -0.00000 0.00000 -0.00001 -0.00001 1.87436 A20 1.91286 0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97808 0.00000 -0.00000 0.00001 0.00001 1.97809 A22 2.01153 0.00000 0.00000 0.00000 0.00001 2.01154 A23 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11904 -0.00001 -0.00001 -0.00002 -0.00003 2.11901 A25 2.10541 -0.00000 -0.00000 -0.00001 -0.00002 2.10540 A26 2.03675 0.00000 0.00001 0.00002 0.00002 2.03678 A27 2.14575 -0.00000 0.00000 0.00001 0.00001 2.14576 A28 1.94370 0.00000 -0.00000 -0.00001 -0.00001 1.94369 A29 2.07744 -0.00000 -0.00000 -0.00001 -0.00002 2.07743 A30 2.10564 -0.00000 -0.00000 -0.00000 -0.00001 2.10563 A31 2.10121 0.00000 -0.00000 -0.00000 -0.00000 2.10121 A32 2.08434 -0.00000 -0.00000 0.00000 -0.00000 2.08434 A33 2.09754 0.00000 0.00000 0.00000 0.00000 2.09755 A34 2.11190 0.00000 0.00000 0.00001 0.00001 2.11191 A35 2.07473 -0.00000 0.00000 -0.00001 -0.00001 2.07472 A36 2.07920 -0.00000 -0.00000 0.00000 -0.00000 2.07919 A37 2.00570 0.00000 -0.00000 -0.00001 -0.00001 2.00569 A38 2.06935 -0.00000 -0.00000 -0.00001 -0.00001 2.06934 A39 2.18517 0.00000 0.00000 0.00002 0.00002 2.18519 A40 2.17255 -0.00000 -0.00000 0.00000 -0.00000 2.17255 A41 2.06382 -0.00001 -0.00000 -0.00000 -0.00000 2.06382 A42 2.13736 0.00000 0.00000 0.00000 0.00001 2.13736 A43 2.07070 0.00000 -0.00000 -0.00000 -0.00001 2.07069 A44 2.18266 0.00000 0.00000 -0.00001 -0.00000 2.18265 A45 2.03500 -0.00000 0.00000 0.00001 0.00001 2.03501 A46 2.13560 0.00000 -0.00000 0.00001 0.00001 2.13561 A47 1.93790 -0.00000 0.00000 0.00001 0.00001 1.93791 A48 1.94518 -0.00000 0.00000 -0.00001 -0.00001 1.94517 A49 1.99339 0.00000 0.00000 -0.00000 -0.00000 1.99339 A50 2.19265 -0.00000 -0.00000 -0.00000 -0.00000 2.19265 A51 2.09708 0.00000 -0.00000 0.00000 0.00000 2.09708 A52 1.93290 -0.00000 0.00000 -0.00001 -0.00000 1.93289 A53 2.10190 0.00000 -0.00000 0.00001 0.00001 2.10190 A54 2.24838 -0.00000 -0.00000 -0.00000 -0.00000 2.24838 A55 1.99597 0.00000 -0.00000 0.00001 0.00000 1.99597 A56 2.07784 0.00000 -0.00000 0.00000 0.00000 2.07784 A57 2.20935 -0.00000 0.00000 -0.00001 -0.00001 2.20934 A58 2.11768 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0.00001 3.14104 A77 3.14167 0.00000 0.00001 -0.00002 -0.00001 3.14167 D1 0.01077 -0.00000 -0.00001 -0.00002 -0.00004 0.01073 D2 3.14031 -0.00000 -0.00001 -0.00002 -0.00003 3.14028 D3 -0.01210 0.00000 0.00001 0.00003 0.00004 -0.01206 D4 3.12484 0.00000 0.00001 0.00001 0.00002 3.12486 D5 -0.87779 0.00000 -0.00003 0.00007 0.00004 -0.87775 D6 1.67404 -0.00000 -0.00003 0.00006 0.00003 1.67407 D7 2.89430 0.00000 -0.00003 0.00007 0.00005 2.89434 D8 -0.00756 -0.00000 -0.00002 -0.00002 -0.00005 -0.00761 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00690 0.00000 0.00001 0.00002 0.00003 0.00692 D11 -3.12525 0.00000 0.00001 -0.00001 -0.00000 -3.12526 D12 -0.00037 -0.00000 -0.00002 -0.00000 -0.00003 -0.00039 D13 3.13389 -0.00000 0.00000 -0.00001 -0.00001 3.13389 D14 0.00502 0.00000 0.00003 0.00002 0.00005 0.00506 D15 -3.13653 0.00000 0.00000 -0.00000 -0.00000 -3.13653 D16 -0.00437 0.00000 0.00001 -0.00001 0.00000 -0.00437 D17 3.12826 0.00000 0.00001 0.00002 0.00003 3.12829 D18 -3.13762 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-0.00000 0.00000 -0.00006 -0.00006 -0.87999 D37 2.89198 -0.00000 0.00000 -0.00006 -0.00006 2.89192 D38 1.58911 -0.00000 0.00000 -0.00006 -0.00005 1.58906 D39 -0.04483 0.00000 0.00001 0.00003 0.00004 -0.04480 D40 -2.56284 -0.00000 -0.00000 -0.00000 -0.00001 -2.56284 D41 2.45530 0.00000 0.00001 0.00003 0.00004 2.45534 D42 -0.06270 -0.00000 -0.00000 -0.00000 -0.00001 -0.06271 D43 0.07343 -0.00000 -0.00001 0.00000 -0.00001 0.07342 D44 2.66201 -0.00000 -0.00000 -0.00001 -0.00002 2.66199 D45 -2.38777 -0.00000 -0.00001 -0.00001 -0.00002 -2.38779 D46 0.20081 -0.00000 -0.00000 -0.00002 -0.00002 0.20079 D47 -2.88876 0.00000 -0.00002 -0.00007 -0.00009 -2.88885 D48 0.26737 0.00000 -0.00002 -0.00005 -0.00008 0.26730 D49 -0.30133 0.00000 -0.00001 -0.00004 -0.00005 -0.30138 D50 2.85480 -0.00000 -0.00001 -0.00002 -0.00003 2.85477 D51 2.27242 0.00000 -0.00003 -0.00007 -0.00010 2.27232 D52 -0.85464 -0.00000 -0.00003 -0.00006 -0.00008 -0.85472 D53 0.09945 0.00000 0.00003 0.00011 0.00014 0.09959 D54 3.08404 0.00000 0.00002 0.00009 0.00012 3.08416 D55 -2.44752 0.00000 0.00001 0.00008 0.00009 -2.44743 D56 0.53707 0.00000 0.00001 0.00006 0.00007 0.53714 D57 1.27236 0.00000 0.00003 0.00012 0.00015 1.27251 D58 -2.02623 0.00000 0.00003 0.00010 0.00012 -2.02611 D59 -0.19300 0.00000 0.00001 0.00004 0.00005 -0.19295 D60 -2.54976 0.00000 0.00001 0.00003 0.00004 -2.54972 D61 2.32722 0.00000 -0.00000 0.00000 -0.00000 2.32721 D62 -0.02954 0.00000 -0.00000 -0.00001 -0.00002 -0.02956 D63 3.13766 0.00000 0.00000 0.00002 0.00002 3.13768 D64 -0.20528 0.00000 0.00000 0.00002 0.00002 -0.20526 D65 -0.01858 0.00000 0.00000 0.00000 0.00001 -0.01858 D66 2.92166 0.00000 0.00000 0.00000 0.00001 2.92167 D67 -2.82306 -0.00000 0.00001 -0.00001 -0.00000 -2.82307 D68 0.53511 -0.00000 0.00001 -0.00002 -0.00002 0.53509 D69 0.51555 -0.00000 0.00001 -0.00001 -0.00000 0.51555 D70 -2.40946 -0.00000 0.00001 -0.00003 -0.00002 -2.40948 D71 -0.28163 -0.00000 -0.00001 0.00003 0.00002 -0.28161 D72 2.62689 -0.00000 -0.00001 0.00004 0.00003 2.62692 D73 2.72284 -0.00000 -0.00000 -0.00008 -0.00008 2.72275 D74 -0.25478 -0.00000 -0.00000 -0.00005 -0.00006 -0.25483 D75 -0.14182 -0.00000 0.00002 -0.00010 -0.00008 -0.14190 D76 2.98706 -0.00000 0.00002 -0.00010 -0.00008 2.98698 D77 1.17479 -0.00000 0.00001 -0.00011 -0.00010 1.17469 D78 -1.97951 -0.00000 0.00002 -0.00011 -0.00010 -1.97961 D79 -2.75447 -0.00000 0.00001 -0.00009 -0.00008 -2.75455 D80 0.37441 -0.00000 0.00001 -0.00009 -0.00008 0.37434 D81 0.01158 -0.00000 -0.00001 -0.00003 -0.00004 0.01154 D82 -3.13827 -0.00000 -0.00001 -0.00001 -0.00002 -3.13829 D83 -3.12487 -0.00000 -0.00000 -0.00001 -0.00001 -3.12488 D84 0.00847 0.00000 0.00000 0.00001 0.00001 0.00847 D85 -3.00816 0.00000 -0.00003 0.00002 -0.00001 -3.00816 D86 0.13416 0.00000 -0.00003 0.00002 -0.00001 0.13415 D87 0.14204 0.00000 -0.00003 0.00000 -0.00003 0.14201 D88 -2.99883 0.00000 -0.00003 -0.00000 -0.00003 -2.99887 D89 -3.13343 0.00000 -0.00000 -0.00000 -0.00000 -3.13344 D90 0.01825 0.00000 -0.00000 -0.00000 -0.00001 0.01824 D91 0.00744 0.00000 -0.00000 0.00000 0.00000 0.00744 D92 -3.12406 0.00000 -0.00000 0.00000 -0.00000 -3.12406 D93 3.13494 0.00000 0.00000 0.00000 0.00000 3.13494 D94 -0.00540 0.00000 0.00000 0.00000 0.00000 -0.00540 D95 -0.00595 -0.00000 0.00000 -0.00000 -0.00000 -0.00595 D96 3.13690 -0.00000 0.00000 -0.00000 -0.00000 3.13689 D97 -0.00383 -0.00000 0.00000 -0.00000 -0.00000 -0.00383 D98 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D99 3.12781 -0.00000 0.00000 0.00000 0.00000 3.12781 D100 -0.00890 -0.00000 0.00000 0.00000 0.00000 -0.00890 D101 -0.00135 -0.00000 0.00000 -0.00000 -0.00000 -0.00135 D102 -3.14009 -0.00000 -0.00000 0.00000 0.00000 -3.14009 D103 3.13539 -0.00000 0.00000 -0.00000 -0.00000 3.13539 D104 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00334 D105 0.00282 0.00000 -0.00000 0.00000 0.00000 0.00282 D106 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14120 -0.00000 -0.00000 0.00000 0.00000 3.14120 D111 -3.13944 0.00000 -0.00000 0.00000 0.00000 -3.13944 D112 0.00088 0.00000 -0.00000 0.00000 0.00000 0.00088 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000415 0.000006 NO RMS Displacement 0.000097 0.000004 NO Predicted change in Energy=-1.684054D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584949 5.330132 7.265323 2 9 0 -1.125443 7.963489 3.821416 3 9 0 3.877627 9.621043 3.833712 4 8 0 3.100486 5.639131 4.899515 5 1 0 3.273650 5.388964 3.970109 6 7 0 5.295527 7.402907 0.960963 7 7 0 4.412689 6.002250 2.487147 8 7 0 4.967131 7.072555 3.096428 9 7 0 2.037953 7.548846 8.475191 10 7 0 -0.337026 9.378757 15.477609 11 6 0 4.631856 6.248286 1.207722 12 6 0 5.484427 7.896166 2.171141 13 6 0 4.926734 7.188501 4.545356 14 6 0 3.519923 6.944319 5.056011 15 6 0 2.407659 8.020013 4.911321 16 6 0 1.048178 7.531896 4.566501 17 6 0 0.103954 8.391223 4.140132 18 6 0 0.340203 9.823050 4.264460 19 6 0 1.629301 10.190907 4.202242 20 6 0 2.656427 9.360430 4.347704 21 6 0 3.044862 7.597268 6.287434 22 6 0 2.261982 6.935218 7.351305 23 6 0 0.958433 5.543995 8.847126 24 6 0 1.299628 6.773083 9.341410 25 6 0 0.947538 7.316328 10.666794 26 6 0 0.338071 6.517619 11.642971 27 6 0 0.003997 7.043708 12.880596 28 6 0 0.282727 8.386688 13.159996 29 6 0 0.896583 9.193106 12.196013 30 6 0 1.225254 8.657149 10.959859 31 6 0 -0.060563 8.936683 14.443993 32 1 0 4.300758 5.571013 0.434075 33 1 0 5.970714 8.826944 2.424515 34 1 0 0.817778 6.479260 4.673844 35 1 0 -0.478096 10.458452 4.597373 36 1 0 3.667989 8.390602 6.688355 37 1 0 0.377671 4.763199 9.315661 38 1 0 0.129097 5.472309 11.442232 39 1 0 -0.466726 6.422723 13.634352 40 1 0 1.110730 10.232134 12.420100 41 1 0 1.700709 9.271411 10.204489 42 1 0 5.298546 8.173842 4.816085 43 1 0 5.571112 6.420401 4.982417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112856 0.000000 3 F 5.953507 5.270517 0.000000 4 O 2.826549 4.942005 4.194700 0.000000 5 H 3.703189 5.099246 4.277135 0.977940 0.000000 6 N 7.603272 7.051617 3.896569 4.841622 4.147156 7 N 5.592748 6.024752 3.898100 2.770064 1.967919 8 N 5.644013 6.199906 2.867995 2.964826 2.542769 9 N 2.567427 5.642396 5.405713 4.190638 5.146630 10 N 9.355586 11.768238 12.385570 11.734452 12.703464 11 C 6.842601 6.551321 4.340526 4.042957 3.195925 12 C 6.909497 6.813099 2.884640 4.268654 3.796034 13 C 4.692471 6.144391 2.743050 2.420982 2.510364 14 C 3.351236 4.913487 2.964257 1.379831 1.912842 15 C 3.667920 3.697824 2.425973 2.479667 2.925447 16 C 3.524135 2.337960 3.592673 2.811659 3.146516 17 C 4.618490 1.340132 3.980824 4.138826 4.369146 18 C 5.544446 2.408812 3.569274 5.052488 5.324741 19 C 5.745569 3.563009 2.348517 4.834174 5.080986 20 C 5.089584 4.065829 1.350347 3.788106 4.036841 21 C 2.868365 4.858684 3.287843 2.400773 3.209197 22 C 1.744152 4.999210 4.711415 2.897275 3.853162 23 C 1.714748 5.954348 7.090722 4.492335 5.400886 24 C 2.544337 6.145598 6.715035 4.925380 5.887566 25 C 3.990147 7.181592 7.783839 6.380414 7.346504 26 C 4.704108 8.087591 9.118346 7.340087 8.292424 27 C 6.080052 9.175531 10.173189 8.675179 9.634604 28 C 6.766497 9.453630 10.071073 9.150103 10.118597 29 C 6.301438 8.702553 8.888073 8.409924 9.369496 30 C 4.984779 7.547470 7.664604 7.025148 7.983331 31 C 8.200501 10.720085 11.338243 10.581264 11.550132 32 H 7.355243 6.829472 5.304650 4.624441 3.686683 33 H 7.409187 7.283703 2.645267 4.952371 4.634945 34 H 2.936802 2.589533 4.465344 2.442847 2.777642 35 H 6.137897 2.691841 4.500750 6.010274 6.337883 36 H 3.746789 5.601674 3.115593 3.330556 4.068685 37 H 2.445979 6.533600 8.117888 5.261494 6.111727 38 H 4.425640 8.115213 9.442089 7.187776 8.107268 39 H 6.779945 9.954978 11.187279 9.467650 10.414254 40 H 7.129252 9.169765 9.041859 9.034047 9.976817 41 H 4.917904 7.102212 6.741515 6.579938 7.510994 42 H 5.279796 6.503941 2.253544 3.356067 3.545620 43 H 4.721212 6.969426 3.798884 2.592537 2.714215 6 7 8 9 10 6 N 0.000000 7 N 2.251772 0.000000 8 N 2.185677 1.350623 0.000000 9 N 8.191258 6.624802 6.143129 0.000000 10 N 15.695943 14.237721 13.665515 7.617280 0.000000 11 C 1.354436 1.321172 2.087831 7.825337 15.431115 12 C 1.320423 2.198954 1.342418 7.193042 14.599640 13 C 3.609689 2.430568 1.454121 4.890655 12.329580 14 C 4.486924 2.878122 2.439431 3.775245 11.375950 15 C 4.932133 3.737397 3.277562 3.613841 11.001178 16 C 5.572837 4.240691 4.210737 4.032096 11.152666 17 C 6.167359 5.196609 5.145745 4.821067 11.388945 18 C 6.428485 5.860247 5.507993 5.077856 11.242364 19 C 5.632055 5.313534 4.699793 5.040395 11.474316 20 C 4.718767 4.221789 3.484167 4.549780 11.525445 21 C 5.785720 4.342489 3.762042 2.408836 9.953401 22 C 7.089259 5.399630 5.043875 1.299942 8.874826 23 C 9.190076 7.251980 7.174726 2.307190 7.768327 24 C 9.305685 7.567447 7.248453 1.377414 6.864482 25 C 10.635584 8.980017 8.574789 2.458901 5.389588 26 C 11.809547 10.034801 9.735479 3.740034 4.831802 27 C 13.046338 11.337768 10.971029 4.878497 3.509021 28 C 13.225445 11.689818 11.177924 5.072494 2.596079 29 C 12.197618 10.807713 10.191593 4.225025 3.510716 30 C 10.868218 9.433721 8.851335 2.839435 4.834408 31 C 14.588772 13.099124 12.550694 6.477381 1.157680 32 H 2.150119 2.100857 3.128387 8.584385 16.196169 33 H 2.150754 3.226493 2.129912 7.328766 14.507768 34 H 5.889724 4.234686 4.478546 4.133168 11.245532 35 H 7.476266 6.944822 6.585410 5.462031 10.934586 36 H 6.035515 4.889678 4.040663 2.560929 9.709150 37 H 10.047603 8.027778 8.066915 3.350037 7.731996 38 H 11.843826 9.941004 9.778538 4.093784 5.635767 39 H 13.956329 12.175618 11.874213 5.844529 3.486051 40 H 12.523134 11.289748 10.572873 4.860256 3.488927 41 H 10.092413 8.809065 8.125824 2.464029 5.654174 42 H 3.931452 3.305224 2.068790 4.940763 12.119388 43 H 4.148898 2.782655 2.084959 5.094709 12.401896 11 12 13 14 15 11 C 0.000000 12 C 2.090588 0.000000 13 C 3.480052 2.539431 0.000000 14 C 4.065733 3.617701 1.516414 0.000000 15 C 4.669338 4.121944 2.677887 1.554086 0.000000 16 C 5.076593 5.054774 3.893785 2.587351 1.485041 17 C 5.804576 5.750782 4.986978 3.821153 2.457557 18 C 6.367171 5.878597 5.296793 4.361681 2.818465 19 C 5.790228 4.924754 4.472721 3.852753 2.412761 20 C 4.842236 3.857341 3.148116 2.661751 1.475217 21 C 5.490152 4.794234 2.596799 1.472558 1.574302 22 C 6.620558 6.175894 3.877938 2.617417 2.674233 23 C 8.505913 8.401554 6.079230 4.784840 4.870470 24 C 8.805455 8.377745 6.027487 4.829459 4.733736 25 C 10.207299 9.648611 7.302215 6.183562 5.979347 26 C 11.287318 10.867425 8.478328 7.327639 7.201075 27 C 12.581961 12.060440 9.681452 8.578796 8.380936 28 C 12.897462 12.167712 9.859740 8.845023 8.525868 29 C 11.973587 11.100830 8.876549 7.932124 7.531682 30 C 10.607155 9.795980 7.550082 6.561609 6.195872 31 C 14.298432 13.507497 11.221064 10.243222 9.889602 32 H 1.080211 3.134455 4.462146 4.884462 5.443084 33 H 3.150016 1.080288 2.876170 4.058993 4.419355 34 H 5.158929 5.481674 4.171696 2.768378 2.226665 35 H 7.438201 6.928462 6.317236 5.342624 3.791059 36 H 5.962876 4.893785 2.760784 2.185911 2.209890 37 H 9.275896 9.324086 7.023664 5.725001 5.841737 38 H 11.208130 10.977603 8.574936 7.378911 7.371257 39 H 13.433060 12.999710 10.596493 9.473825 9.322269 40 H 12.409142 11.385391 9.264836 8.416873 7.934561 41 H 9.933415 8.985683 6.838972 5.935631 5.484833 42 H 4.143975 2.665968 1.087398 2.175498 2.896542 43 H 3.893604 3.176267 1.093719 2.118321 3.545595 16 17 18 19 20 16 C 0.000000 17 C 1.346029 0.000000 18 C 2.416991 1.456502 0.000000 19 C 2.746038 2.359957 1.341999 0.000000 20 C 2.444969 2.738168 2.363438 1.328849 0.000000 21 C 2.636784 3.726957 4.044961 3.616463 2.649938 22 C 3.095880 4.133844 4.643427 4.573444 3.880574 23 C 4.720546 5.567103 6.300266 6.604453 6.139475 24 C 4.841361 5.576855 5.999852 6.180717 5.785531 25 C 6.104930 6.668159 6.902347 7.107632 6.857809 26 C 7.183970 7.736782 8.085066 8.397902 8.165615 27 C 8.393617 8.844292 9.059557 9.373383 9.231079 28 C 8.669760 9.021636 9.010938 9.236332 9.178187 29 C 7.809741 8.134402 7.975959 8.089059 8.044937 30 C 6.494041 6.916409 6.853540 6.941258 6.801724 31 C 10.038306 10.319600 10.225906 10.455725 10.464064 32 H 5.612601 6.269100 6.959717 6.532931 5.690343 33 H 5.522373 6.127973 6.006686 4.885547 3.868819 34 H 1.082890 2.109502 3.402442 3.828486 3.433386 35 H 3.300787 2.195742 1.088200 2.160747 3.330648 36 H 3.478943 4.381299 4.359052 3.684848 2.728089 37 H 5.538030 6.326419 7.149694 7.561325 7.141978 38 H 7.236179 7.863928 8.396066 8.771159 8.475683 39 H 9.260190 9.712924 10.000412 10.370981 10.228687 40 H 8.305072 8.541688 8.202166 8.234307 8.265145 41 H 5.936212 6.332518 6.118760 6.072688 5.934918 42 H 4.305811 5.242895 5.254459 4.231869 2.933967 43 H 4.676038 5.872257 6.281392 5.510287 4.188319 21 22 23 24 25 21 C 0.000000 22 C 1.477509 0.000000 23 C 3.888591 2.423267 0.000000 24 C 3.612741 2.216514 1.367986 0.000000 25 C 4.863794 3.586848 2.540172 1.475034 0.000000 26 C 6.097060 4.721676 3.024820 2.507396 1.400824 27 C 7.281695 5.973552 4.407829 3.778588 2.421881 28 C 7.448805 6.305958 5.209445 4.268420 2.793510 29 C 6.486380 5.516664 4.953270 3.764003 2.421447 30 C 5.125025 4.130559 3.771811 2.484877 1.400290 31 C 8.829902 7.726986 6.623715 5.706806 4.231909 32 H 6.320189 7.339328 9.052696 9.475884 10.908655 33 H 4.999485 6.450316 8.783543 8.595395 9.769821 34 H 2.968757 3.076104 4.279110 4.701562 6.052517 35 H 4.842924 5.244553 6.654014 6.264833 6.981636 36 H 1.085544 2.129437 4.483878 3.906944 4.937904 37 H 4.931127 3.482382 1.080024 2.211402 2.944278 38 H 6.291986 4.839936 2.725346 2.734156 2.161378 39 H 8.227273 6.869147 5.071565 4.655331 3.406622 40 H 6.949316 6.155301 5.896438 4.634550 3.406265 41 H 4.466859 3.730079 4.035720 2.673465 2.145540 42 H 2.752525 4.145147 6.480892 6.199358 7.341484 43 H 3.077340 4.102074 6.081190 6.113165 7.381887 26 27 28 29 30 26 C 0.000000 27 C 1.385673 0.000000 28 C 2.407872 1.399768 0.000000 29 C 2.788552 2.425959 1.398711 0.000000 30 C 2.414813 2.789962 2.408756 1.386850 0.000000 31 C 3.722433 2.455959 1.438399 2.456683 3.724333 32 H 11.926370 13.249410 13.638976 12.769149 11.391888 33 H 11.047152 12.170096 12.157202 11.016490 9.767308 34 H 6.985722 8.266293 8.714317 7.997137 6.665075 35 H 8.113984 8.972439 8.842486 7.824971 6.828420 36 H 6.256568 7.320028 7.303571 6.217637 4.927855 37 H 2.914778 4.248425 5.283710 5.309405 4.310989 38 H 1.084730 2.133971 3.386431 3.873184 3.402564 39 H 2.149954 1.084136 2.154960 3.406237 3.874063 40 H 3.872797 3.406314 2.153766 1.084275 2.150814 41 H 3.392548 3.873376 3.395354 2.149167 1.083495 42 H 8.599753 9.713175 9.737791 8.653295 7.387236 43 H 8.470959 9.683104 9.935094 9.031893 7.721356 31 32 33 34 35 31 C 0.000000 32 H 15.054125 0.000000 33 H 13.448278 4.165536 0.000000 34 H 10.112676 5.561628 6.092934 0.000000 35 H 9.972264 8.003596 6.997876 4.185583 0.000000 36 H 8.622658 6.889594 4.865517 3.979345 5.083131 37 H 6.626448 9.742984 9.761354 4.968402 7.445165 38 H 4.587856 11.772512 11.255988 6.877449 8.490135 39 H 2.672168 14.060642 13.148435 9.052284 9.897183 40 H 2.673249 13.250175 11.202933 8.612454 7.985653 41 H 4.602990 10.766346 8.885858 6.258091 6.131558 42 H 11.045297 5.193488 2.568649 4.792611 6.215856 43 H 11.294638 4.798195 3.534684 4.763703 7.283339 36 37 38 39 40 36 H 0.000000 37 H 5.557606 0.000000 38 H 6.606023 2.255423 0.000000 39 H 8.319573 4.702991 2.462454 0.000000 40 H 6.540927 6.331206 4.957395 4.298184 0.000000 41 H 4.124223 4.781675 4.293617 4.957495 2.485960 42 H 2.492206 7.489570 8.827644 10.680197 8.921626 43 H 3.227041 6.963845 8.499624 10.550425 9.473302 41 42 43 41 H 0.000000 42 H 6.571452 0.000000 43 H 7.097768 1.782277 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256952 0.0636735 0.0617331 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7095559284 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000154 0.000067 -0.000046 Rot= 1.000000 -0.000001 -0.000001 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2513 1766. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3191. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2541 896. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 5 cycles NFock= 5 Conv=0.51D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000424 -0.000002300 -0.000000086 2 9 0.000001694 -0.000000591 0.000001121 3 9 0.000000394 0.000001639 -0.000001053 4 8 0.000000945 -0.000001189 -0.000003254 5 1 0.000001356 0.000001801 0.000003820 6 7 0.000000539 0.000006315 -0.000001843 7 7 0.000000536 -0.000002217 -0.000000281 8 7 -0.000000125 0.000005362 -0.000000058 9 7 0.000000798 0.000000995 0.000000753 10 7 0.000000511 -0.000001840 0.000002528 11 6 0.000000940 0.000003876 0.000003616 12 6 -0.000000819 0.000000120 -0.000005334 13 6 0.000000854 0.000001008 -0.000001328 14 6 -0.000002749 0.000002007 0.000001373 15 6 0.000002442 0.000000834 -0.000003983 16 6 0.000000936 0.000000299 0.000000882 17 6 -0.000005244 -0.000003799 -0.000000529 18 6 -0.000001997 -0.000001243 0.000000817 19 6 0.000000609 0.000005040 -0.000000760 20 6 -0.000006814 -0.000004205 0.000003385 21 6 0.000000744 -0.000000067 0.000000126 22 6 0.000001126 0.000001062 0.000000686 23 6 0.000001330 -0.000002305 -0.000001902 24 6 0.000001387 -0.000000583 0.000000962 25 6 0.000000486 -0.000001774 -0.000000755 26 6 0.000001117 -0.000002931 0.000000053 27 6 0.000000372 -0.000002545 0.000001382 28 6 0.000000866 -0.000001439 0.000002140 29 6 0.000000344 -0.000000166 -0.000000816 30 6 -0.000000455 0.000000898 0.000000830 31 6 -0.000001526 -0.000002943 -0.000003662 32 1 0.000000561 0.000002154 0.000000768 33 1 -0.000001468 0.000001966 0.000000150 34 1 0.000000673 -0.000000222 -0.000000078 35 1 -0.000002679 -0.000002656 0.000000168 36 1 -0.000001382 0.000000590 -0.000000049 37 1 0.000002357 -0.000000200 0.000000111 38 1 0.000002302 -0.000000874 0.000000373 39 1 0.000001809 -0.000002012 -0.000000126 40 1 -0.000001223 -0.000001518 0.000000233 41 1 -0.000000957 -0.000000885 0.000000543 42 1 -0.000000623 0.000001683 -0.000000108 43 1 -0.000000390 0.000002856 -0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006814 RMS 0.000002019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004074 RMS 0.000000916 Search for a local minimum. Step number 17 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -2.02D-09 DEPred=-1.68D-09 R= 1.20D+00 Trust test= 1.20D+00 RLast= 4.86D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00225 0.00322 0.00907 0.01070 0.01174 Eigenvalues --- 0.01387 0.01452 0.01522 0.01726 0.01787 Eigenvalues --- 0.01802 0.01879 0.01892 0.02043 0.02089 Eigenvalues --- 0.02095 0.02146 0.02152 0.02181 0.02183 Eigenvalues --- 0.02206 0.02213 0.02214 0.02327 0.02378 Eigenvalues --- 0.02403 0.02489 0.02528 0.02558 0.02617 Eigenvalues --- 0.02697 0.02934 0.03330 0.03855 0.04751 Eigenvalues --- 0.05523 0.05815 0.05927 0.06913 0.07333 Eigenvalues --- 0.08306 0.09060 0.09217 0.11025 0.12872 Eigenvalues --- 0.12960 0.14775 0.15803 0.15951 0.15985 Eigenvalues --- 0.15996 0.16001 0.16002 0.16009 0.16090 Eigenvalues --- 0.16416 0.17620 0.17810 0.20338 0.21195 Eigenvalues --- 0.21984 0.22227 0.22660 0.22962 0.23377 Eigenvalues --- 0.23708 0.24022 0.24303 0.24664 0.24716 Eigenvalues --- 0.24989 0.25180 0.25815 0.26067 0.27760 Eigenvalues --- 0.29319 0.30012 0.30836 0.31271 0.33127 Eigenvalues --- 0.33385 0.34290 0.34413 0.34644 0.34897 Eigenvalues --- 0.35041 0.35185 0.35226 0.35291 0.35384 Eigenvalues --- 0.35436 0.35502 0.35622 0.35704 0.35827 Eigenvalues --- 0.35936 0.36040 0.38590 0.39998 0.41950 Eigenvalues --- 0.42493 0.43671 0.45578 0.45789 0.46250 Eigenvalues --- 0.46715 0.47657 0.48163 0.49044 0.49646 Eigenvalues --- 0.50624 0.51752 0.51909 0.52407 0.54487 Eigenvalues --- 0.55003 0.55516 0.57402 0.58602 0.61209 Eigenvalues --- 0.64293 0.68345 1.29761 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-6.65421303D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.31153 0.06574 -0.37727 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29597 0.00000 -0.00001 0.00001 0.00000 3.29597 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 -0.00001 -0.00001 2.53248 R4 2.55179 0.00000 0.00000 0.00001 0.00001 2.55180 R5 1.84804 -0.00000 0.00001 -0.00001 -0.00000 1.84804 R6 2.60750 0.00000 -0.00000 0.00000 -0.00000 2.60750 R7 2.55951 0.00000 -0.00000 0.00000 0.00000 2.55951 R8 2.49524 -0.00000 -0.00000 -0.00000 -0.00001 2.49523 R9 2.55231 -0.00000 0.00000 0.00000 0.00001 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53680 0.00000 0.00000 0.00000 0.00001 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45653 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60294 R15 2.18770 0.00000 -0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 -0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 0.00000 0.00000 0.00000 0.00001 2.86562 R19 2.05488 -0.00000 -0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 R21 2.93680 -0.00000 0.00001 -0.00001 0.00000 2.93680 R22 2.78273 -0.00000 -0.00000 -0.00000 -0.00001 2.78272 R23 2.80632 -0.00000 -0.00000 -0.00000 -0.00001 2.80631 R24 2.78776 -0.00000 -0.00000 -0.00001 -0.00001 2.78774 R25 2.97500 0.00000 -0.00000 0.00001 0.00001 2.97501 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04637 -0.00000 -0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 0.00000 -0.00000 0.00000 -0.00000 2.75239 R29 2.53601 0.00000 0.00000 0.00001 0.00001 2.53602 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51116 0.00000 0.00000 0.00000 0.00000 2.51116 R32 2.79209 0.00000 0.00000 -0.00000 -0.00000 2.79209 R33 2.05138 -0.00000 -0.00000 -0.00000 -0.00000 2.05138 R34 2.58512 0.00000 0.00000 0.00000 0.00000 2.58512 R35 2.04095 -0.00000 -0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 0.00000 -0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 0.00000 0.00000 0.00000 0.00000 2.64718 R38 2.64617 0.00000 0.00000 0.00000 0.00001 2.64617 R39 2.61854 0.00000 -0.00000 0.00000 -0.00000 2.61854 R40 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 -0.00000 -0.00000 -0.00000 -0.00001 2.71817 R45 2.62077 -0.00000 -0.00000 -0.00000 -0.00001 2.62076 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 -0.00000 -0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 -0.00000 0.00001 -0.00000 0.00000 1.55237 A2 1.87123 -0.00000 0.00000 -0.00000 -0.00000 1.87123 A3 1.79423 -0.00000 0.00001 -0.00001 -0.00000 1.79423 A4 1.79382 -0.00000 0.00000 -0.00001 -0.00000 1.79382 A5 1.91075 0.00000 -0.00000 0.00000 -0.00000 1.91075 A6 2.09588 -0.00000 -0.00001 -0.00001 -0.00002 2.09586 A7 2.27653 0.00000 0.00001 0.00001 0.00002 2.27655 A8 1.95005 -0.00000 -0.00000 -0.00000 -0.00000 1.95004 A9 2.00035 0.00000 -0.00001 0.00001 0.00000 2.00036 A10 2.15819 -0.00000 0.00001 -0.00000 0.00000 2.15820 A11 2.12464 -0.00000 -0.00000 -0.00001 -0.00001 2.12463 A12 1.92560 0.00000 -0.00000 0.00000 0.00000 1.92560 A13 2.21582 -0.00000 -0.00000 0.00000 0.00000 2.21583 A14 2.14173 -0.00000 0.00000 -0.00001 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88687 -0.00000 0.00000 0.00000 0.00000 1.88687 A17 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 -0.00000 0.00001 -0.00000 0.00000 1.95982 A19 1.87436 -0.00000 -0.00001 -0.00000 -0.00001 1.87435 A20 1.91286 0.00000 -0.00000 0.00000 -0.00000 1.91285 A21 1.97809 0.00000 0.00000 0.00000 0.00001 1.97810 A22 2.01154 0.00000 -0.00001 0.00001 0.00000 2.01154 A23 2.00006 -0.00000 -0.00000 -0.00000 -0.00000 2.00006 A24 2.11901 -0.00000 0.00000 -0.00001 -0.00001 2.11900 A25 2.10540 -0.00000 -0.00000 0.00000 -0.00000 2.10540 A26 2.03678 0.00000 -0.00001 0.00001 0.00000 2.03678 A27 2.14576 0.00000 0.00000 0.00000 0.00001 2.14577 A28 1.94369 -0.00000 0.00000 0.00000 0.00000 1.94370 A29 2.07743 0.00000 0.00000 -0.00000 -0.00000 2.07742 A30 2.10563 0.00000 0.00000 -0.00001 -0.00000 2.10563 A31 2.10121 0.00000 -0.00000 0.00000 0.00000 2.10121 A32 2.08434 -0.00000 0.00000 -0.00000 0.00000 2.08434 A33 2.09755 -0.00000 -0.00000 0.00000 -0.00000 2.09755 A34 2.11191 0.00000 0.00000 0.00000 0.00001 2.11192 A35 2.07472 -0.00000 -0.00000 -0.00000 -0.00001 2.07472 A36 2.07919 -0.00000 0.00000 -0.00000 0.00000 2.07919 A37 2.00569 0.00000 -0.00000 0.00001 0.00001 2.00571 A38 2.06934 -0.00000 0.00000 -0.00001 -0.00001 2.06933 A39 2.18519 0.00000 0.00000 0.00000 0.00001 2.18519 A40 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0.00001 0.00004 -3.13761 D19 -0.00499 0.00000 0.00004 -0.00002 0.00002 -0.00497 D20 -0.85664 -0.00000 -0.00004 -0.00004 -0.00008 -0.85672 D21 -3.00660 -0.00000 -0.00005 -0.00004 -0.00009 -3.00669 D22 1.19830 -0.00000 -0.00005 -0.00004 -0.00009 1.19821 D23 2.27590 -0.00000 -0.00009 0.00001 -0.00008 2.27581 D24 0.12593 -0.00000 -0.00010 0.00001 -0.00009 0.12584 D25 -1.95235 -0.00000 -0.00010 0.00001 -0.00009 -1.95244 D26 -0.00618 0.00000 -0.00001 0.00001 -0.00000 -0.00619 D27 -3.13645 0.00000 -0.00000 0.00000 0.00000 -3.13645 D28 -0.00352 -0.00000 -0.00000 -0.00001 -0.00001 -0.00353 D29 -3.13755 0.00000 0.00000 0.00000 0.00001 -3.13755 D30 1.19229 0.00000 -0.00002 0.00002 -0.00001 1.19228 D31 -1.31899 0.00000 -0.00003 0.00002 -0.00000 -1.31899 D32 -2.62185 0.00000 -0.00002 0.00002 -0.00000 -2.62185 D33 -2.98398 0.00000 -0.00002 0.00002 0.00000 -2.98398 D34 0.78793 0.00000 -0.00002 0.00002 0.00000 0.78793 D35 -0.51494 0.00000 -0.00001 0.00002 0.00000 -0.51493 D36 -0.87999 0.00000 -0.00002 0.00002 -0.00000 -0.87999 D37 2.89192 -0.00000 -0.00002 0.00002 -0.00000 2.89192 D38 1.58906 -0.00000 -0.00002 0.00002 -0.00000 1.58906 D39 -0.04480 -0.00000 -0.00001 0.00001 0.00000 -0.04479 D40 -2.56284 -0.00000 0.00000 -0.00001 -0.00001 -2.56285 D41 2.45534 0.00000 -0.00000 0.00000 0.00000 2.45534 D42 -0.06271 -0.00000 0.00001 -0.00002 -0.00001 -0.06272 D43 0.07342 -0.00000 0.00002 -0.00001 0.00001 0.07342 D44 2.66199 -0.00000 0.00000 -0.00000 -0.00000 2.66199 D45 -2.38779 -0.00000 0.00002 -0.00001 0.00000 -2.38778 D46 0.20079 -0.00000 -0.00000 -0.00001 -0.00001 0.20078 D47 -2.88885 -0.00000 0.00001 -0.00001 0.00001 -2.88884 D48 0.26730 -0.00000 0.00002 -0.00001 0.00001 0.26730 D49 -0.30138 0.00000 0.00001 0.00001 0.00002 -0.30136 D50 2.85477 0.00000 0.00001 0.00001 0.00002 2.85479 D51 2.27232 0.00000 0.00002 -0.00001 0.00001 2.27233 D52 -0.85472 0.00000 0.00002 -0.00001 0.00002 -0.85471 D53 0.09959 0.00000 -0.00001 0.00000 -0.00001 0.09958 D54 3.08416 0.00000 -0.00001 0.00001 0.00000 3.08416 D55 -2.44743 -0.00000 0.00000 -0.00002 -0.00002 -2.44745 D56 0.53714 0.00000 -0.00000 -0.00001 -0.00001 0.53713 D57 1.27251 0.00000 -0.00001 -0.00000 -0.00001 1.27249 D58 -2.02611 0.00000 -0.00001 0.00001 -0.00000 -2.02612 D59 -0.19295 0.00000 -0.00001 0.00001 0.00000 -0.19294 D60 -2.54972 0.00000 -0.00001 0.00002 0.00000 -2.54971 D61 2.32721 -0.00000 0.00001 -0.00001 -0.00000 2.32721 D62 -0.02956 -0.00000 0.00000 -0.00000 -0.00000 -0.02956 D63 3.13768 0.00000 -0.00000 -0.00000 -0.00000 3.13768 D64 -0.20526 0.00000 -0.00000 -0.00000 -0.00000 -0.20526 D65 -0.01858 0.00000 -0.00001 -0.00000 -0.00001 -0.01859 D66 2.92167 0.00000 -0.00000 -0.00000 -0.00001 2.92166 D67 -2.82307 0.00000 -0.00001 -0.00000 -0.00001 -2.82308 D68 0.53509 -0.00000 -0.00002 -0.00002 -0.00004 0.53505 D69 0.51555 -0.00000 -0.00001 -0.00000 -0.00002 0.51553 D70 -2.40948 -0.00000 -0.00002 -0.00002 -0.00004 -2.40952 D71 -0.28161 -0.00000 0.00002 0.00000 0.00002 -0.28158 D72 2.62692 -0.00000 0.00003 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0.01825 D91 0.00744 0.00000 0.00000 0.00000 0.00001 0.00745 D92 -3.12406 0.00000 0.00000 0.00001 0.00001 -3.12405 D93 3.13494 -0.00000 -0.00000 -0.00000 -0.00001 3.13493 D94 -0.00540 -0.00000 -0.00000 -0.00000 -0.00000 -0.00540 D95 -0.00595 -0.00000 -0.00000 -0.00000 -0.00001 -0.00596 D96 3.13689 -0.00000 -0.00000 -0.00000 -0.00000 3.13689 D97 -0.00383 -0.00000 -0.00000 -0.00000 -0.00000 -0.00383 D98 -3.14054 -0.00000 0.00000 -0.00000 0.00000 -3.14054 D99 3.12781 -0.00000 -0.00000 -0.00000 -0.00001 3.12780 D100 -0.00890 -0.00000 -0.00000 -0.00000 -0.00000 -0.00891 D101 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D103 3.13539 -0.00000 -0.00000 -0.00000 -0.00000 3.13539 D104 -0.00334 -0.00000 0.00000 -0.00000 -0.00000 -0.00334 D105 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 -0.00000 0.00000 -0.00000 -0.00131 D109 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D111 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-7.428966D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584829 5.330197 7.265281 2 9 0 -1.125427 7.963533 3.821302 3 9 0 3.877658 9.621043 3.833729 4 8 0 3.100459 5.639146 4.899534 5 1 0 3.273696 5.388948 3.970150 6 7 0 5.295495 7.402875 0.960984 7 7 0 4.412798 6.002170 2.487208 8 7 0 4.967151 7.072540 3.096460 9 7 0 2.037940 7.548865 8.475198 10 7 0 -0.336899 9.378674 15.477686 11 6 0 4.631924 6.248204 1.207777 12 6 0 5.484385 7.896165 2.171147 13 6 0 4.926724 7.188508 4.545385 14 6 0 3.519900 6.944332 5.056021 15 6 0 2.407646 8.020036 4.911292 16 6 0 1.048172 7.531926 4.566452 17 6 0 0.103965 8.391255 4.140042 18 6 0 0.340222 9.823081 4.264349 19 6 0 1.629325 10.190942 4.202176 20 6 0 2.656431 9.360442 4.347679 21 6 0 3.044821 7.597295 6.287425 22 6 0 2.261926 6.935256 7.351292 23 6 0 0.958331 5.544050 8.847092 24 6 0 1.299593 6.773108 9.341405 25 6 0 0.947535 7.316330 10.666807 26 6 0 0.338149 6.517584 11.643005 27 6 0 0.004097 7.043650 12.880644 28 6 0 0.282769 8.386646 13.160036 29 6 0 0.896548 9.193101 12.196034 30 6 0 1.225198 8.657167 10.959867 31 6 0 -0.060500 8.936616 14.444046 32 1 0 4.300866 5.570887 0.434153 33 1 0 5.970611 8.826980 2.424500 34 1 0 0.817757 6.479296 4.673814 35 1 0 -0.478100 10.458488 4.597193 36 1 0 3.667942 8.390629 6.688352 37 1 0 0.377528 4.763277 9.315613 38 1 0 0.129229 5.472264 11.442272 39 1 0 -0.466562 6.422638 13.634417 40 1 0 1.110651 10.232139 12.420117 41 1 0 1.700593 9.271455 10.204482 42 1 0 5.298534 8.173850 4.816112 43 1 0 5.571087 6.420413 4.982471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112821 0.000000 3 F 5.953484 5.270517 0.000000 4 O 2.826543 4.942010 4.194697 0.000000 5 H 3.703190 5.099306 4.277149 0.977939 0.000000 6 N 7.603236 7.051524 3.896563 4.841601 4.147126 7 N 5.592758 6.024839 3.898171 2.770078 1.967920 8 N 5.644018 6.199901 2.868001 2.964833 2.542756 9 N 2.567429 5.642480 5.405711 4.190626 5.146629 10 N 9.355576 11.768419 12.385595 11.734428 12.703452 11 C 6.842579 6.551332 4.340575 4.042945 3.195905 12 C 6.909481 6.813014 2.884607 4.268646 3.796010 13 C 4.692485 6.144387 2.743031 2.420990 2.510341 14 C 3.351233 4.913487 2.964248 1.379830 1.912839 15 C 3.667904 3.697820 2.425964 2.479670 2.925476 16 C 3.524101 2.337962 3.592670 2.811661 3.146568 17 C 4.618457 1.340129 3.980824 4.138829 4.369200 18 C 5.544425 2.408804 3.569272 5.052492 5.324787 19 C 5.745557 3.563015 2.348518 4.834189 5.081037 20 C 5.089559 4.065818 1.350352 3.788107 4.036869 21 C 2.868364 4.858689 3.287825 2.400768 3.209196 22 C 1.744153 4.999234 4.711400 2.897267 3.853163 23 C 1.714747 5.954369 7.090708 4.492324 5.400883 24 C 2.544335 6.145679 6.715031 4.925364 5.887560 25 C 3.990143 7.181711 7.783846 6.380397 7.346499 26 C 4.704101 8.087760 9.118353 7.340056 8.292404 27 C 6.080044 9.175711 10.173204 8.675149 9.634585 28 C 6.766489 9.453782 10.071095 9.150084 10.118590 29 C 6.301435 8.702664 8.888098 8.409919 9.369503 30 C 4.984779 7.547561 7.664623 7.025147 7.983342 31 C 8.200489 10.720245 11.338269 10.581242 11.550122 32 H 7.355209 6.829508 5.304714 4.624420 3.686659 33 H 7.409166 7.283567 2.645169 4.952358 4.634916 34 H 2.936755 2.589536 4.465346 2.442853 2.777704 35 H 6.137893 2.691810 4.500757 6.010287 6.337933 36 H 3.746792 5.601676 3.115569 3.330551 4.068678 37 H 2.445983 6.533602 8.117871 5.261487 6.111729 38 H 4.425631 8.115403 9.442087 7.187731 8.107233 39 H 6.779936 9.955184 11.187293 9.467613 10.414227 40 H 7.129250 9.169855 9.041892 9.034052 9.976834 41 H 4.917908 7.102255 6.741536 6.579953 7.511020 42 H 5.279810 6.503933 2.253515 3.356072 3.545602 43 H 4.721234 6.969421 3.798860 2.592540 2.714170 6 7 8 9 10 6 N 0.000000 7 N 2.251775 0.000000 8 N 2.185678 1.350626 0.000000 9 N 8.191238 6.624820 6.143125 0.000000 10 N 15.695932 14.237729 13.665503 7.617277 0.000000 11 C 1.354436 1.321171 2.087830 7.825336 15.431116 12 C 1.320420 2.198957 1.342420 7.193028 14.599629 13 C 3.609692 2.430558 1.454121 4.890639 12.329548 14 C 4.486906 2.878148 2.439437 3.775240 11.375940 15 C 4.932088 3.737459 3.277565 3.613877 11.001232 16 C 5.572774 4.240768 4.210737 4.032148 11.152754 17 C 6.167276 5.196694 5.145741 4.821146 11.389097 18 C 6.428401 5.860329 5.507986 5.077948 11.242550 19 C 5.632002 5.313628 4.699800 5.040461 11.474447 20 C 4.718732 4.221868 3.484175 4.549808 11.525511 21 C 5.785698 4.342514 3.762044 2.408839 9.953404 22 C 7.089234 5.399649 5.043876 1.299943 8.874822 23 C 9.190045 7.251989 7.174726 2.307194 7.768316 24 C 9.305660 7.567457 7.248447 1.377415 6.864475 25 C 10.635565 8.980028 8.574783 2.458903 5.389582 26 C 11.809513 10.034792 9.735455 3.740031 4.831801 27 C 13.046311 11.337761 10.971007 4.878495 3.509023 28 C 13.225434 11.689830 11.177920 5.072496 2.596075 29 C 12.197622 10.807745 10.191606 4.225034 3.510708 30 C 10.868221 9.433756 8.851352 2.839448 4.834398 31 C 14.588763 13.099135 12.550688 6.477380 1.157680 32 H 2.150121 2.100850 3.128383 8.584383 16.196172 33 H 2.150752 3.226495 2.129911 7.328740 14.507747 34 H 5.889673 4.234762 4.478556 4.133201 11.245590 35 H 7.476175 6.944904 6.585408 5.462168 10.934855 36 H 6.035506 4.889699 4.040667 2.560916 9.709139 37 H 10.047572 8.027787 8.066920 3.350039 7.731975 38 H 11.843773 9.940972 9.778495 4.093773 5.635768 39 H 13.956292 12.175600 11.874181 5.844524 3.486058 40 H 12.523154 11.289796 10.572901 4.860269 3.488915 41 H 10.092431 8.809120 8.125861 2.464051 5.654162 42 H 3.931466 3.305226 2.068792 4.940747 12.119359 43 H 4.148920 2.782607 2.084957 5.094671 12.401820 11 12 13 14 15 11 C 0.000000 12 C 2.090586 0.000000 13 C 3.480045 2.539443 0.000000 14 C 4.065732 3.617691 1.516418 0.000000 15 C 4.669349 4.121900 2.677887 1.554089 0.000000 16 C 5.076605 5.054715 3.893782 2.587350 1.485037 17 C 5.804589 5.750703 4.986974 3.821153 2.457555 18 C 6.367188 5.878512 5.296787 4.361684 2.818466 19 C 5.790268 4.924690 4.472721 3.852765 2.412771 20 C 4.842271 3.857295 3.148113 2.661750 1.475210 21 C 5.490152 4.794219 2.596799 1.472554 1.574307 22 C 6.620552 6.175880 3.877937 2.617413 2.674244 23 C 8.505895 8.401539 6.079233 4.784835 4.870476 24 C 8.805445 8.377729 6.027474 4.829451 4.733763 25 C 10.207295 9.648598 7.302197 6.183556 5.979387 26 C 11.287297 10.867398 8.478288 7.327620 7.201121 27 C 12.581945 12.060417 9.681414 8.578779 8.380987 28 C 12.897465 12.167706 9.859719 8.845019 8.525919 29 C 11.973606 11.100840 8.876550 7.932132 7.531730 30 C 10.607174 9.795989 7.550088 6.561620 6.195916 31 C 14.298434 13.507492 11.221041 10.243216 9.889654 32 H 1.080209 3.134452 4.462133 4.884457 5.443104 33 H 3.150013 1.080287 2.876186 4.058972 4.419278 34 H 5.158942 5.481631 4.171701 2.768378 2.226662 35 H 7.438211 6.928378 6.317244 5.342641 3.791074 36 H 5.962881 4.893782 2.760785 2.185908 2.209893 37 H 9.275877 9.324074 7.023674 5.725000 5.841737 38 H 11.208088 10.977557 8.574876 7.378878 7.371297 39 H 13.433034 12.999678 10.596443 9.473802 9.322321 40 H 12.409177 11.385417 9.264853 8.416892 7.934611 41 H 9.933451 8.985710 6.839003 5.935658 5.484873 42 H 4.143979 2.665987 1.087397 2.175502 2.896541 43 H 3.893585 3.176303 1.093717 2.118318 3.545591 16 17 18 19 20 16 C 0.000000 17 C 1.346031 0.000000 18 C 2.416992 1.456501 0.000000 19 C 2.746052 2.359970 1.342003 0.000000 20 C 2.444960 2.738160 2.363430 1.328851 0.000000 21 C 2.636783 3.726964 4.044974 3.616475 2.649934 22 C 3.095891 4.133866 4.643457 4.573467 3.880574 23 C 4.720550 5.567120 6.300293 6.604474 6.139472 24 C 4.841404 5.576926 5.999936 6.180775 5.785552 25 C 6.104992 6.668263 6.902470 7.107719 6.857849 26 C 7.184053 7.736920 8.085226 8.398013 8.165664 27 C 8.393705 8.844440 9.059733 9.373505 9.231137 28 C 8.669837 9.021767 9.011099 9.236447 9.178246 29 C 7.809802 8.134503 7.976089 8.089154 8.044990 30 C 6.494094 6.916493 6.853649 6.941338 6.801769 31 C 10.038384 10.319736 10.226076 10.455847 10.464128 32 H 5.612627 6.269136 6.959759 6.532996 5.690394 33 H 5.522276 6.127845 6.006542 4.885416 3.868720 34 H 1.082889 2.109502 3.402440 3.828499 3.433379 35 H 3.300791 2.195733 1.088200 2.160754 3.330652 36 H 3.478940 4.381303 4.359063 3.684855 2.728084 37 H 5.538023 6.326419 7.149704 7.561333 7.141967 38 H 7.236267 7.864077 8.396232 8.771271 8.475726 39 H 9.260288 9.713090 10.000605 10.371115 10.228748 40 H 8.305125 8.541774 8.202283 8.234396 8.265201 41 H 5.936244 6.332567 6.118830 6.072743 5.934955 42 H 4.305806 5.242888 5.254451 4.231863 2.933963 43 H 4.676033 5.872250 6.281384 5.510284 4.188311 21 22 23 24 25 21 C 0.000000 22 C 1.477509 0.000000 23 C 3.888592 2.423269 0.000000 24 C 3.612742 2.216513 1.367987 0.000000 25 C 4.863798 3.586848 2.540169 1.475034 0.000000 26 C 6.097056 4.721671 3.024818 2.507395 1.400825 27 C 7.281693 5.973548 4.407823 3.778586 2.421880 28 C 7.448812 6.305959 5.209436 4.268417 2.793508 29 C 6.486396 5.516670 4.953262 3.764003 2.421447 30 C 5.125044 4.130569 3.771808 2.484880 1.400294 31 C 8.829908 7.726983 6.623701 5.706799 4.231902 32 H 6.320187 7.339318 9.052668 9.475870 10.908648 33 H 4.999456 6.450290 8.783523 8.595370 9.769799 34 H 2.968750 3.076104 4.279100 4.701585 6.052556 35 H 4.842962 5.244613 6.654072 6.264963 6.981819 36 H 1.085542 2.129432 4.483878 3.906936 4.937898 37 H 4.931128 3.482384 1.080023 2.211399 2.944268 38 H 6.291970 4.839924 2.725348 2.734152 2.161378 39 H 8.227268 6.869141 5.071560 4.655329 3.406621 40 H 6.949340 6.155312 5.896430 4.634551 3.406265 41 H 4.466889 3.730096 4.035717 2.673470 2.145543 42 H 2.752526 4.145146 6.480896 6.199346 7.341468 43 H 3.077332 4.102063 6.081186 6.113131 7.381841 26 27 28 29 30 26 C 0.000000 27 C 1.385671 0.000000 28 C 2.407871 1.399770 0.000000 29 C 2.788555 2.425963 1.398712 0.000000 30 C 2.414818 2.789965 2.408755 1.386847 0.000000 31 C 3.722427 2.455956 1.438395 2.456681 3.724327 32 H 11.926346 13.249392 13.638978 12.769168 11.391906 33 H 11.047117 12.170066 12.157187 11.016489 9.767307 34 H 6.985780 8.266353 8.714366 7.997171 6.665103 35 H 8.114213 8.972691 8.842722 7.825167 6.828587 36 H 6.256549 7.320013 7.303569 6.217648 4.927868 37 H 2.914773 4.248411 5.283689 5.309383 4.310973 38 H 1.084729 2.133970 3.386431 3.873186 3.402568 39 H 2.149953 1.084136 2.154962 3.406241 3.874066 40 H 3.872800 3.406318 2.153767 1.084275 2.150811 41 H 3.392552 3.873378 3.395352 2.149164 1.083493 42 H 8.599716 9.713140 9.737775 8.653300 7.387245 43 H 8.470880 9.683023 9.935037 9.031866 7.721339 31 32 33 34 35 31 C 0.000000 32 H 15.054127 0.000000 33 H 13.448264 4.165534 0.000000 34 H 10.112724 5.561652 6.092860 0.000000 35 H 9.972512 8.003628 6.997735 4.185581 0.000000 36 H 8.622654 6.889597 4.865503 3.979336 5.083173 37 H 6.626421 9.742953 9.761336 4.968382 7.445200 38 H 4.587851 11.772466 11.255935 6.877515 8.490370 39 H 2.672165 14.060613 13.148396 9.052354 9.897456 40 H 2.673249 13.250210 11.202948 8.612481 7.985831 41 H 4.602985 10.766381 8.885873 6.258103 6.131674 42 H 11.045278 5.193489 2.568672 4.792611 6.215866 43 H 11.294576 4.798162 3.534741 4.763705 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557607 0.000000 38 H 6.605990 2.255437 0.000000 39 H 8.319552 4.702982 2.462454 0.000000 40 H 6.540950 6.331182 4.957396 4.298188 0.000000 41 H 4.124256 4.781658 4.293619 4.957497 2.485957 42 H 2.492209 7.489580 8.827586 10.680149 8.921648 43 H 3.227033 6.963854 8.499520 10.550326 9.473295 41 42 43 41 H 0.000000 42 H 6.571488 0.000000 43 H 7.097786 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256930 0.0636733 0.0617328 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7077022247 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000157 0.000107 -0.000072 Rot= 1.000000 -0.000002 0.000000 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 469. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2253 182. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1794 1303. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 5 cycles NFock= 5 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 -0.000000145 -0.000002176 -0.000000412 2 9 -0.000000453 -0.000002204 0.000000714 3 9 -0.000002371 0.000002000 -0.000000128 4 8 0.000001965 0.000000025 -0.000003965 5 1 0.000000677 0.000000886 0.000002887 6 7 0.000002919 0.000003536 -0.000003149 7 7 -0.000000955 0.000002194 -0.000000397 8 7 0.000002095 0.000001667 -0.000000079 9 7 -0.000000138 -0.000000240 0.000000570 10 7 -0.000001067 -0.000002467 0.000000752 11 6 -0.000000142 0.000002216 0.000003116 12 6 -0.000004761 0.000001692 -0.000000801 13 6 0.000000277 0.000001037 -0.000000492 14 6 -0.000000307 0.000003261 -0.000000394 15 6 0.000000651 -0.000001495 -0.000001449 16 6 -0.000001952 0.000000845 -0.000000064 17 6 -0.000000872 -0.000002321 0.000000082 18 6 -0.000001346 -0.000001558 0.000000436 19 6 -0.000001041 0.000002870 -0.000001010 20 6 -0.000002654 -0.000000575 0.000001477 21 6 0.000000307 0.000000237 0.000001185 22 6 0.000001177 0.000000302 0.000001090 23 6 0.000003170 -0.000000187 -0.000001549 24 6 0.000000651 -0.000000162 0.000000468 25 6 0.000000705 -0.000000137 0.000000084 26 6 0.000002247 -0.000001753 -0.000001946 27 6 0.000000596 0.000000124 0.000002166 28 6 -0.000000476 -0.000003720 -0.000000578 29 6 -0.000000818 -0.000000228 0.000001587 30 6 -0.000000765 -0.000003301 -0.000000868 31 6 0.000001300 -0.000000951 0.000000937 32 1 0.000000748 0.000001915 -0.000000652 33 1 -0.000001495 0.000003033 -0.000000001 34 1 0.000000705 -0.000001005 -0.000000222 35 1 -0.000002076 -0.000001903 0.000000874 36 1 -0.000000685 0.000001442 -0.000000033 37 1 0.000002160 -0.000001096 0.000000153 38 1 0.000002237 -0.000001663 0.000000149 39 1 0.000001661 -0.000002013 0.000000136 40 1 -0.000001262 -0.000001436 0.000000398 41 1 -0.000000511 -0.000000508 -0.000000269 42 1 -0.000000847 0.000001919 0.000000021 43 1 0.000000888 0.000001899 -0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004761 RMS 0.000001589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003074 RMS 0.000000635 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= -7.56D-10 DEPred=-7.43D-10 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.82D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00218 0.00252 0.00837 0.01070 0.01146 Eigenvalues --- 0.01406 0.01454 0.01522 0.01729 0.01787 Eigenvalues --- 0.01798 0.01880 0.01889 0.02032 0.02087 Eigenvalues --- 0.02095 0.02146 0.02152 0.02181 0.02182 Eigenvalues --- 0.02206 0.02212 0.02215 0.02334 0.02398 Eigenvalues --- 0.02412 0.02507 0.02539 0.02567 0.02612 Eigenvalues --- 0.02919 0.03242 0.03291 0.04298 0.04821 Eigenvalues --- 0.05648 0.05873 0.06057 0.06921 0.07332 Eigenvalues --- 0.08451 0.09022 0.09238 0.10884 0.12804 Eigenvalues --- 0.13116 0.14511 0.15799 0.15923 0.15987 Eigenvalues --- 0.15999 0.16000 0.16006 0.16029 0.16104 Eigenvalues --- 0.16417 0.17357 0.17725 0.20371 0.21113 Eigenvalues --- 0.22002 0.22211 0.22710 0.22919 0.23404 Eigenvalues --- 0.23683 0.23994 0.24307 0.24637 0.24744 Eigenvalues --- 0.24994 0.25213 0.26027 0.26260 0.27927 Eigenvalues --- 0.29438 0.29831 0.31003 0.31675 0.33054 Eigenvalues --- 0.33299 0.33630 0.34360 0.34423 0.34874 Eigenvalues --- 0.34987 0.35118 0.35202 0.35310 0.35375 Eigenvalues --- 0.35424 0.35445 0.35622 0.35667 0.35879 Eigenvalues --- 0.35978 0.36016 0.37256 0.40245 0.41954 Eigenvalues --- 0.42477 0.43233 0.45734 0.46072 0.46422 Eigenvalues --- 0.46801 0.47653 0.48211 0.49163 0.49593 Eigenvalues --- 0.50600 0.51742 0.51964 0.53355 0.54102 Eigenvalues --- 0.55175 0.56651 0.58145 0.59385 0.62500 Eigenvalues --- 0.64333 0.66640 1.29627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-3.10476472D-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= 2.18031480D-03 Quartic linear search produced a step of 0.01737. Iteration 1 RMS(Cart)= 0.00007640 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29597 0.00000 0.00000 0.00000 0.00000 3.29597 R2 3.24040 -0.00000 -0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53247 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55951 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60294 -0.00000 0.00000 -0.00000 -0.00000 2.60294 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 0.00000 -0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 0.00000 -0.00000 -0.00000 -0.00000 2.04144 R18 2.86562 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05488 -0.00000 -0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 0.00000 -0.00000 -0.00000 -0.00000 2.06683 R21 2.93680 0.00000 0.00000 0.00001 0.00001 2.93681 R22 2.78272 0.00000 -0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 0.00000 -0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 0.00000 -0.00000 -0.00001 -0.00001 2.78774 R25 2.97501 0.00000 0.00000 0.00001 0.00001 2.97501 R26 2.54363 -0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 0.00000 -0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 0.00000 -0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 0.00000 0.00000 0.00000 0.00000 2.53602 R30 2.05640 -0.00000 -0.00000 -0.00000 -0.00000 2.05640 R31 2.51116 0.00000 0.00000 0.00000 0.00000 2.51117 R32 2.79209 0.00000 -0.00000 0.00000 0.00000 2.79209 R33 2.05138 0.00000 -0.00000 -0.00000 -0.00000 2.05138 R34 2.58512 -0.00000 0.00000 0.00000 0.00000 2.58512 R35 2.04095 -0.00000 -0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 -0.00000 -0.00000 -0.00000 -0.00000 2.78741 R37 2.64718 -0.00000 0.00000 0.00000 0.00000 2.64718 R38 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61854 0.00000 -0.00000 0.00000 0.00000 2.61854 R40 2.04984 -0.00000 -0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71817 0.00000 -0.00000 -0.00000 -0.00000 2.71817 R45 2.62076 0.00000 -0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 -0.00000 -0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 0.00000 -0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 -0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87123 0.00000 -0.00000 0.00001 0.00001 1.87123 A3 1.79423 -0.00000 -0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 -0.00000 -0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 0.00000 -0.00000 0.00000 0.00000 1.91075 A6 2.09586 -0.00000 -0.00000 -0.00001 -0.00001 2.09585 A7 2.27655 0.00000 0.00000 0.00001 0.00001 2.27656 A8 1.95004 -0.00000 -0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00001 0.00001 2.00036 A10 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15820 A11 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 -0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 -0.00000 -0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88687 0.00000 0.00000 0.00001 0.00001 1.88688 A17 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A18 1.95982 -0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87435 0.00000 -0.00000 -0.00000 -0.00000 1.87435 A20 1.91285 0.00000 -0.00000 -0.00000 -0.00000 1.91285 A21 1.97810 -0.00000 0.00000 -0.00000 -0.00000 1.97810 A22 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A23 2.00006 0.00000 -0.00000 -0.00000 -0.00000 2.00006 A24 2.11900 0.00000 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2.13735 A43 2.07071 0.00000 0.00000 0.00001 0.00001 2.07072 A44 2.18265 0.00000 -0.00000 0.00000 0.00000 2.18266 A45 2.03501 0.00000 0.00000 -0.00000 -0.00000 2.03501 A46 2.13562 0.00000 0.00000 0.00001 0.00001 2.13562 A47 1.93791 0.00000 -0.00000 -0.00000 -0.00000 1.93791 A48 1.94517 -0.00000 -0.00000 -0.00001 -0.00001 1.94516 A49 1.99339 0.00000 0.00000 0.00000 0.00000 1.99339 A50 2.19264 0.00000 -0.00000 0.00000 0.00000 2.19265 A51 2.09709 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A52 1.93289 0.00000 -0.00000 0.00000 0.00000 1.93289 A53 2.10191 -0.00000 0.00000 0.00000 0.00000 2.10192 A54 2.24837 -0.00000 -0.00000 -0.00000 -0.00000 2.24837 A55 1.99598 -0.00000 0.00000 0.00000 0.00000 1.99598 A56 2.07784 -0.00000 0.00000 0.00000 0.00000 2.07784 A57 2.20934 0.00000 -0.00000 -0.00000 -0.00000 2.20933 A58 2.11767 0.00000 -0.00000 -0.00000 -0.00000 2.11767 A59 2.08675 -0.00000 0.00000 0.00000 0.00000 2.08675 A60 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A61 2.10694 0.00000 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-0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000357 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-3.801585D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584692 5.330248 7.265237 2 9 0 -1.125417 7.963574 3.821187 3 9 0 3.877679 9.621059 3.833771 4 8 0 3.100417 5.639155 4.899525 5 1 0 3.273719 5.388933 3.970163 6 7 0 5.295535 7.402845 0.961015 7 7 0 4.412875 6.002117 2.487247 8 7 0 4.967168 7.072525 3.096492 9 7 0 2.037909 7.548874 8.475193 10 7 0 -0.336794 9.378617 15.477748 11 6 0 4.632016 6.248145 1.207817 12 6 0 5.484347 7.896178 2.171172 13 6 0 4.926709 7.188496 4.545415 14 6 0 3.519869 6.944337 5.056020 15 6 0 2.407626 8.020052 4.911267 16 6 0 1.048159 7.531953 4.566396 17 6 0 0.103969 8.391286 4.139957 18 6 0 0.340232 9.823111 4.264266 19 6 0 1.629339 10.190975 4.202134 20 6 0 2.656429 9.360460 4.347671 21 6 0 3.044773 7.597304 6.287413 22 6 0 2.261861 6.935276 7.351274 23 6 0 0.958237 5.544088 8.847066 24 6 0 1.299548 6.773126 9.341397 25 6 0 0.947528 7.316333 10.666814 26 6 0 0.338236 6.517555 11.643046 27 6 0 0.004212 7.043608 12.880698 28 6 0 0.282823 8.386620 13.160072 29 6 0 0.896513 9.193106 12.196038 30 6 0 1.225133 8.657185 10.959857 31 6 0 -0.060413 8.936574 14.444096 32 1 0 4.301017 5.570791 0.434200 33 1 0 5.970516 8.827023 2.424523 34 1 0 0.817732 6.479325 4.673754 35 1 0 -0.478103 10.458520 4.597075 36 1 0 3.667894 8.390633 6.688350 37 1 0 0.377409 4.763333 9.315583 38 1 0 0.129374 5.472220 11.442329 39 1 0 -0.466373 6.422572 13.634498 40 1 0 1.110570 10.232155 12.420108 41 1 0 1.700459 9.271496 10.204448 42 1 0 5.298526 8.173830 4.816153 43 1 0 5.571049 6.420390 4.982513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112786 0.000000 3 F 5.953472 5.270521 0.000000 4 O 2.826560 4.942004 4.194703 0.000000 5 H 3.703211 5.099349 4.277180 0.977936 0.000000 6 N 7.603238 7.051497 3.896603 4.841591 4.147113 7 N 5.592783 6.024897 3.898243 2.770086 1.967921 8 N 5.644034 6.199898 2.868030 2.964834 2.542745 9 N 2.567431 5.642551 5.405693 4.190627 5.146637 10 N 9.355572 11.768589 12.385587 11.734428 12.703460 11 C 6.842591 6.551369 4.340646 4.042941 3.195899 12 C 6.909473 6.812934 2.884585 4.268628 3.795988 13 C 4.692505 6.144386 2.743039 2.420990 2.510323 14 C 3.351244 4.913485 2.964248 1.379830 1.912840 15 C 3.667894 3.697818 2.425959 2.479671 2.925506 16 C 3.524076 2.337962 3.592672 2.811658 3.146608 17 C 4.618428 1.340127 3.980827 4.138825 4.369241 18 C 5.544396 2.408801 3.569269 5.052490 5.324826 19 C 5.745543 3.563020 2.348517 4.834199 5.081083 20 C 5.089541 4.065813 1.350355 3.788110 4.036903 21 C 2.868366 4.858695 3.287808 2.400766 3.209201 22 C 1.744155 4.999256 4.711383 2.897270 3.853174 23 C 1.714747 5.954409 7.090696 4.492332 5.400900 24 C 2.544336 6.145758 6.715016 4.925367 5.887572 25 C 3.990143 7.181827 7.783832 6.380398 7.346508 26 C 4.704100 8.087937 9.118343 7.340048 8.292405 27 C 6.080043 9.175901 10.173196 8.675142 9.634587 28 C 6.766488 9.453935 10.071084 9.150084 10.118598 29 C 6.301433 8.702763 8.888082 8.409926 9.369518 30 C 4.984778 7.547635 7.664605 7.025156 7.983358 31 C 8.200486 10.720409 11.338258 10.581241 11.550129 32 H 7.355226 6.829588 5.304806 4.624418 3.686657 33 H 7.409144 7.283438 2.645078 4.952333 4.634887 34 H 2.936731 2.589535 4.465350 2.442848 2.777745 35 H 6.137865 2.691797 4.500757 6.010287 6.337973 36 H 3.746798 5.601681 3.115538 3.330549 4.068676 37 H 2.445984 6.533637 8.117861 5.261502 6.111751 38 H 4.425629 8.115611 9.442077 7.187714 8.107225 39 H 6.779936 9.955406 11.187286 9.467602 10.414225 40 H 7.129248 9.169927 9.041876 9.034064 9.976853 41 H 4.917906 7.102271 6.741514 6.579968 7.511042 42 H 5.279824 6.503938 2.253521 3.356071 3.545589 43 H 4.721259 6.969416 3.798867 2.592536 2.714127 6 7 8 9 10 6 N 0.000000 7 N 2.251779 0.000000 8 N 2.185679 1.350627 0.000000 9 N 8.191234 6.624834 6.143118 0.000000 10 N 15.695933 14.237740 13.665489 7.617279 0.000000 11 C 1.354437 1.321171 2.087827 7.825346 15.431133 12 C 1.320419 2.198959 1.342421 7.192999 14.599598 13 C 3.609695 2.430550 1.454120 4.890623 12.329518 14 C 4.486901 2.878165 2.439438 3.775237 11.375939 15 C 4.932084 3.737507 3.277571 3.613900 11.001276 16 C 5.572759 4.240822 4.210739 4.032194 11.152841 17 C 6.167256 5.196754 5.145742 4.821209 11.389232 18 C 6.428388 5.860393 5.507990 5.078008 11.242692 19 C 5.632008 5.313703 4.699817 5.040502 11.474540 20 C 4.718747 4.221936 3.484194 4.549819 11.525551 21 C 5.785694 4.342532 3.762044 2.408839 9.953408 22 C 7.089231 5.399667 5.043877 1.299943 8.874824 23 C 9.190045 7.252008 7.174730 2.307195 7.768311 24 C 9.305657 7.567472 7.248442 1.377415 6.864474 25 C 10.635562 8.980040 8.574773 2.458904 5.389581 26 C 11.809502 10.034790 9.735430 3.740027 4.831799 27 C 13.046302 11.337762 10.970983 4.878493 3.509020 28 C 13.225433 11.689841 11.177906 5.072498 2.596075 29 C 12.197629 10.807767 10.191606 4.225040 3.510710 30 C 10.868228 9.433781 8.851356 2.839457 4.834399 31 C 14.588762 13.099145 12.550672 6.477381 1.157681 32 H 2.150121 2.100846 3.128379 8.584407 16.196208 33 H 2.150752 3.226495 2.129909 7.328689 14.507691 34 H 5.889655 4.234808 4.478556 4.133244 11.245671 35 H 7.476160 6.944967 6.585415 5.462248 10.935045 36 H 6.035503 4.889711 4.040664 2.560903 9.709128 37 H 10.047576 8.027811 8.066929 3.350038 7.731961 38 H 11.843752 9.940959 9.778457 4.093762 5.635766 39 H 13.956278 12.175593 11.874148 5.844520 3.486052 40 H 12.523168 11.289826 10.572910 4.860279 3.488918 41 H 10.092446 8.809156 8.125878 2.464066 5.654164 42 H 3.931478 3.305226 2.068794 4.940726 12.119321 43 H 4.148924 2.782566 2.084953 5.094642 12.401761 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539449 0.000000 14 C 4.065737 3.617668 1.516420 0.000000 15 C 4.669380 4.121853 2.677893 1.554092 0.000000 16 C 5.076637 5.054653 3.893784 2.587349 1.485035 17 C 5.804628 5.750627 4.986975 3.821153 2.457554 18 C 6.367234 5.878437 5.296792 4.361686 2.818466 19 C 5.790329 4.924630 4.472736 3.852776 2.412779 20 C 4.842327 3.857251 3.148126 2.661755 1.475207 21 C 5.490161 4.794193 2.596799 1.472553 1.574310 22 C 6.620562 6.175857 3.877935 2.617414 2.674252 23 C 8.505908 8.401521 6.079231 4.784839 4.870487 24 C 8.805457 8.377703 6.027460 4.829451 4.733784 25 C 10.207306 9.648569 7.302175 6.183553 5.979417 26 C 11.287299 10.867357 8.478244 7.327608 7.201161 27 C 12.581951 12.060377 9.681370 8.578770 8.381031 28 C 12.897479 12.167675 9.859691 8.845016 8.525957 29 C 11.973628 11.100818 8.876540 7.932138 7.531760 30 C 10.607196 9.795970 7.550085 6.561628 6.195940 31 C 14.298448 13.507459 11.221010 10.243213 9.889695 32 H 1.080209 3.134448 4.462123 4.884469 5.443155 33 H 3.150010 1.080286 2.876193 4.058935 4.419195 34 H 5.158966 5.481577 4.171700 2.768376 2.226660 35 H 7.438255 6.928305 6.317255 5.342649 3.791078 36 H 5.962887 4.893759 2.760782 2.185906 2.209893 37 H 9.275894 9.324062 7.023678 5.725007 5.841746 38 H 11.208080 10.977506 8.574814 7.378856 7.371339 39 H 13.433034 12.999632 10.596387 9.473788 9.322370 40 H 12.409206 11.385403 9.264857 8.416904 7.934636 41 H 9.933481 8.985701 6.839022 5.935674 5.484885 42 H 4.143982 2.665998 1.087397 2.175503 2.896549 43 H 3.893556 3.176335 1.093717 2.118316 3.545595 16 17 18 19 20 16 C 0.000000 17 C 1.346031 0.000000 18 C 2.416992 1.456501 0.000000 19 C 2.746062 2.359978 1.342006 0.000000 20 C 2.444956 2.738155 2.363423 1.328853 0.000000 21 C 2.636786 3.726971 4.044983 3.616486 2.649930 22 C 3.095907 4.133887 4.643476 4.573482 3.880571 23 C 4.720575 5.567153 6.300320 6.604493 6.139471 24 C 4.841451 5.576992 5.999997 6.180815 5.785562 25 C 6.105057 6.668357 6.902563 7.107779 6.857869 26 C 7.184147 7.737060 8.085363 8.398102 8.165698 27 C 8.393803 8.844589 9.059882 9.373603 9.231176 28 C 8.669917 9.021890 9.011225 9.236528 9.178278 29 C 7.809856 8.134586 7.976175 8.089207 8.045010 30 C 6.494137 6.916556 6.853713 6.941377 6.801780 31 C 10.038468 10.319867 10.226212 10.455934 10.464163 32 H 5.612690 6.269214 6.959845 6.533092 5.690475 33 H 5.522176 6.127720 6.006408 4.885293 3.868621 34 H 1.082888 2.109501 3.402439 3.828508 3.433376 35 H 3.300790 2.195727 1.088200 2.160757 3.330650 36 H 3.478941 4.381309 4.359072 3.684861 2.728077 37 H 5.538044 6.326446 7.149723 7.561348 7.141964 38 H 7.236374 7.864237 8.396386 8.771371 8.475764 39 H 9.260400 9.713261 10.000777 10.371227 10.228795 40 H 8.305166 8.541835 8.202347 8.234435 8.265215 41 H 5.936256 6.332582 6.118844 6.072748 5.934950 42 H 4.305811 5.242896 5.254464 4.231882 2.933981 43 H 4.676030 5.872248 6.281388 5.510297 4.188322 21 22 23 24 25 21 C 0.000000 22 C 1.477509 0.000000 23 C 3.888593 2.423269 0.000000 24 C 3.612741 2.216513 1.367987 0.000000 25 C 4.863799 3.586849 2.540167 1.475033 0.000000 26 C 6.097049 4.721666 3.024821 2.507394 1.400825 27 C 7.281689 5.973546 4.407824 3.778586 2.421881 28 C 7.448814 6.305960 5.209433 4.268416 2.793507 29 C 6.486405 5.516675 4.953257 3.764002 2.421447 30 C 5.125054 4.130575 3.771802 2.484880 1.400294 31 C 8.829910 7.726984 6.623696 5.706798 4.231901 32 H 6.320206 7.339338 9.052690 9.475895 10.908675 33 H 4.999410 6.450249 8.783488 8.595323 9.769748 34 H 2.968752 3.076119 4.279129 4.701633 6.052619 35 H 4.842981 5.244642 6.654107 6.265043 6.981941 36 H 1.085542 2.129428 4.483873 3.906924 4.937884 37 H 4.931129 3.482385 1.080022 2.211397 2.944261 38 H 6.291954 4.839913 2.725356 2.734150 2.161377 39 H 8.227260 6.869136 5.071563 4.655329 3.406622 40 H 6.949355 6.155320 5.896423 4.634551 3.406265 41 H 4.466907 3.730107 4.035709 2.673470 2.145543 42 H 2.752524 4.145141 6.480888 6.199325 7.341439 43 H 3.077330 4.102056 6.081177 6.113102 7.381798 26 27 28 29 30 26 C 0.000000 27 C 1.385672 0.000000 28 C 2.407871 1.399770 0.000000 29 C 2.788556 2.425964 1.398713 0.000000 30 C 2.414819 2.789966 2.408755 1.386847 0.000000 31 C 3.722426 2.455954 1.438394 2.456681 3.724326 32 H 11.926366 13.249416 13.639010 12.769206 11.391942 33 H 11.047054 12.170003 12.157131 11.016444 9.767264 34 H 6.985872 8.266448 8.714442 7.997222 6.665144 35 H 8.114390 8.972886 8.842890 7.825285 6.828676 36 H 6.256522 7.319988 7.303555 6.217648 4.927871 37 H 2.914775 4.248409 5.283678 5.309367 4.310958 38 H 1.084728 2.133971 3.386431 3.873186 3.402567 39 H 2.149953 1.084136 2.154961 3.406242 3.874066 40 H 3.872800 3.406319 2.153767 1.084275 2.150811 41 H 3.392552 3.873378 3.395352 2.149164 1.083493 42 H 8.599662 9.713087 9.737738 8.653285 7.387237 43 H 8.470801 9.682944 9.934982 9.031842 7.721327 31 32 33 34 35 31 C 0.000000 32 H 15.054160 0.000000 33 H 13.448206 4.165531 0.000000 34 H 10.112803 5.561702 6.092775 0.000000 35 H 9.972693 8.003712 6.997603 4.185578 0.000000 36 H 8.622641 6.889611 4.865462 3.979337 5.083196 37 H 6.626408 9.742979 9.761308 4.968409 7.445225 38 H 4.587851 11.772477 11.255863 6.877623 8.490566 39 H 2.672163 14.060633 13.148326 9.052463 9.897678 40 H 2.673249 13.250255 11.202910 8.612519 7.985924 41 H 4.602984 10.766422 8.885841 6.258114 6.131704 42 H 11.045238 5.193491 2.568682 4.792614 6.215887 43 H 11.294517 4.798119 3.534794 4.763699 7.283358 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605950 2.255458 0.000000 39 H 8.319520 4.702986 2.462456 0.000000 40 H 6.540961 6.331163 4.957396 4.298187 0.000000 41 H 4.124278 4.781640 4.293618 4.957497 2.485958 42 H 2.492204 7.489576 8.827515 10.680083 8.921648 43 H 3.227032 6.963852 8.499416 10.550228 9.473291 41 42 43 41 H 0.000000 42 H 6.571505 0.000000 43 H 7.097808 1.782273 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256893 0.0636730 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7048003446 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000162 0.000110 -0.000074 Rot= 1.000000 -0.000002 0.000000 0.000006 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1324 246. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2623 618. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001978 -0.000002016 0.000000095 2 9 -0.000001464 -0.000002726 0.000000388 3 9 -0.000003044 0.000001397 0.000000490 4 8 0.000001694 0.000000411 -0.000001772 5 1 0.000000452 0.000000665 0.000000823 6 7 -0.000002732 0.000004626 -0.000002726 7 7 0.000002276 0.000002681 -0.000000990 8 7 -0.000002422 0.000003374 -0.000000148 9 7 0.000000392 -0.000000983 0.000000511 10 7 -0.000000571 -0.000002726 -0.000000042 11 6 0.000000617 0.000000119 0.000001199 12 6 0.000002228 -0.000001099 0.000001903 13 6 -0.000001281 0.000002075 -0.000000369 14 6 0.000000404 0.000003412 -0.000000408 15 6 0.000000375 -0.000001772 -0.000000701 16 6 -0.000002367 0.000000435 -0.000000208 17 6 0.000000743 -0.000001246 0.000000528 18 6 -0.000001135 -0.000001717 0.000000247 19 6 -0.000002142 0.000001180 -0.000000516 20 6 -0.000000503 0.000000936 0.000000139 21 6 -0.000000647 0.000000225 0.000001509 22 6 0.000000019 0.000000598 0.000000461 23 6 0.000002021 0.000000848 -0.000001532 24 6 0.000001128 -0.000000541 0.000000288 25 6 0.000000781 -0.000000015 0.000000535 26 6 0.000002211 -0.000001138 -0.000001784 27 6 0.000000986 0.000000238 0.000001564 28 6 -0.000000093 -0.000003770 -0.000001196 29 6 -0.000001032 -0.000000715 0.000001793 30 6 -0.000000764 -0.000003725 -0.000001017 31 6 0.000000430 -0.000000480 0.000002267 32 1 0.000000518 0.000001971 -0.000001202 33 1 -0.000001566 0.000003390 -0.000000183 34 1 0.000000688 -0.000001164 -0.000000233 35 1 -0.000001989 -0.000001418 0.000000980 36 1 -0.000000508 0.000001599 -0.000000114 37 1 0.000001857 -0.000001473 0.000000050 38 1 0.000002048 -0.000002043 0.000000057 39 1 0.000001543 -0.000002176 0.000000275 40 1 -0.000001183 -0.000001186 0.000000415 41 1 -0.000000426 -0.000000331 -0.000000370 42 1 -0.000000807 0.000002440 -0.000000087 43 1 0.000001289 0.000001843 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004626 RMS 0.000001529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001922 RMS 0.000000534 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= -2.85D-10 DEPred=-3.80D-10 R= 7.50D-01 Trust test= 7.50D-01 RLast= 3.42D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00180 0.00245 0.00816 0.01073 0.01107 Eigenvalues --- 0.01421 0.01454 0.01526 0.01726 0.01788 Eigenvalues --- 0.01805 0.01881 0.01898 0.02035 0.02086 Eigenvalues --- 0.02095 0.02146 0.02152 0.02181 0.02182 Eigenvalues --- 0.02206 0.02211 0.02215 0.02347 0.02401 Eigenvalues --- 0.02424 0.02507 0.02537 0.02565 0.02615 Eigenvalues --- 0.02930 0.03267 0.04119 0.04681 0.05448 Eigenvalues --- 0.05715 0.05887 0.06078 0.07092 0.07391 Eigenvalues --- 0.08353 0.08986 0.09299 0.10894 0.12775 Eigenvalues --- 0.13129 0.14544 0.15792 0.15905 0.15988 Eigenvalues --- 0.15999 0.16001 0.16007 0.16067 0.16119 Eigenvalues --- 0.16439 0.17055 0.17737 0.20390 0.21003 Eigenvalues --- 0.21985 0.22195 0.22805 0.22940 0.23399 Eigenvalues --- 0.23689 0.23975 0.24316 0.24599 0.24742 Eigenvalues --- 0.24995 0.25243 0.26019 0.26321 0.27891 Eigenvalues --- 0.29380 0.29817 0.31011 0.31368 0.32776 Eigenvalues --- 0.33266 0.33509 0.34362 0.34434 0.34857 Eigenvalues --- 0.34986 0.35111 0.35202 0.35301 0.35386 Eigenvalues --- 0.35413 0.35444 0.35590 0.35670 0.35880 Eigenvalues --- 0.35945 0.36027 0.37471 0.40634 0.42011 Eigenvalues --- 0.42475 0.43504 0.45742 0.45833 0.46623 Eigenvalues --- 0.46670 0.47663 0.48215 0.48975 0.49967 Eigenvalues --- 0.50656 0.51663 0.52071 0.53437 0.53837 Eigenvalues --- 0.55138 0.56615 0.56851 0.58662 0.62208 Eigenvalues --- 0.64324 0.69385 1.29843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.24297752D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80004677D-03 Quartic linear search produced a step of -0.21894. Iteration 1 RMS(Cart)= 0.00002087 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29597 0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53247 0.00000 0.00000 0.00000 0.00000 2.53247 R4 2.55180 -0.00000 -0.00000 0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 -0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 -0.00000 0.00000 -0.00000 2.45654 R14 2.60294 -0.00000 0.00000 -0.00000 -0.00000 2.60294 R15 2.18770 -0.00000 -0.00000 0.00000 0.00000 2.18770 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04144 0.00000 0.00000 -0.00000 0.00000 2.04144 R18 2.86562 -0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05488 0.00000 0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.93681 -0.00000 -0.00000 -0.00000 -0.00000 2.93681 R22 2.78272 0.00000 0.00000 -0.00000 0.00000 2.78272 R23 2.80631 0.00000 0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 0.00000 0.00000 -0.00000 -0.00000 2.78774 R25 2.97501 0.00000 -0.00000 0.00000 0.00000 2.97502 R26 2.54363 -0.00000 -0.00000 -0.00000 -0.00000 2.54363 R27 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 R28 2.75239 0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 -0.00000 -0.00000 0.00000 0.00000 2.53603 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51117 0.00000 -0.00000 0.00000 0.00000 2.51117 R32 2.79209 -0.00000 -0.00000 -0.00000 -0.00000 2.79209 R33 2.05138 0.00000 0.00000 0.00000 0.00000 2.05138 R34 2.58512 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 2.09585 A7 2.27656 -0.00000 -0.00000 0.00000 0.00000 2.27656 A8 1.95004 -0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 -0.00000 -0.00000 0.00000 0.00000 2.00036 A10 2.15820 -0.00000 0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A12 1.92560 0.00000 -0.00000 0.00000 0.00000 1.92560 A13 2.21583 -0.00000 -0.00000 0.00000 -0.00000 2.21583 A14 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 -0.00000 0.00000 0.00000 1.92676 A16 1.88688 0.00000 -0.00000 0.00000 0.00000 1.88688 A17 1.90267 -0.00000 0.00000 -0.00001 -0.00000 1.90267 A18 1.95982 -0.00000 -0.00000 -0.00000 -0.00000 1.95982 A19 1.87435 0.00000 0.00000 0.00000 0.00000 1.87435 A20 1.91285 0.00000 0.00000 0.00000 0.00000 1.91285 A21 1.97810 -0.00000 0.00000 -0.00000 -0.00000 1.97810 A22 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A23 2.00006 0.00000 0.00000 -0.00000 -0.00000 2.00006 A24 2.11900 0.00000 -0.00000 0.00000 0.00000 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-0.00000 -3.13943 D112 0.00089 -0.00000 -0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.754968D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584669 5.330248 7.265231 2 9 0 -1.125416 7.963591 3.821177 3 9 0 3.877689 9.621063 3.833796 4 8 0 3.100405 5.639153 4.899521 5 1 0 3.273712 5.388923 3.970163 6 7 0 5.295525 7.402856 0.961014 7 7 0 4.412908 6.002098 2.487244 8 7 0 4.967170 7.072519 3.096492 9 7 0 2.037912 7.548868 8.475195 10 7 0 -0.336794 9.378615 15.477750 11 6 0 4.632041 6.248135 1.207816 12 6 0 5.484341 7.896180 2.171175 13 6 0 4.926704 7.188487 4.545415 14 6 0 3.519862 6.944333 5.056018 15 6 0 2.407624 8.020051 4.911265 16 6 0 1.048156 7.531958 4.566387 17 6 0 0.103972 8.391298 4.139949 18 6 0 0.340240 9.823121 4.264270 19 6 0 1.629348 10.190985 4.202142 20 6 0 2.656432 9.360462 4.347680 21 6 0 3.044768 7.597298 6.287413 22 6 0 2.261853 6.935271 7.351273 23 6 0 0.958214 5.544095 8.847058 24 6 0 1.299542 6.773125 9.341395 25 6 0 0.947527 7.316332 10.666814 26 6 0 0.338266 6.517548 11.643058 27 6 0 0.004245 7.043602 12.880712 28 6 0 0.282831 8.386621 13.160074 29 6 0 0.896492 9.193114 12.196027 30 6 0 1.225107 8.657191 10.959845 31 6 0 -0.060401 8.936577 14.444100 32 1 0 4.301053 5.570779 0.434196 33 1 0 5.970488 8.827034 2.424530 34 1 0 0.817727 6.479330 4.673735 35 1 0 -0.478093 10.458528 4.597086 36 1 0 3.667889 8.390627 6.688350 37 1 0 0.377372 4.763348 9.315571 38 1 0 0.129429 5.472206 11.442352 39 1 0 -0.466316 6.422561 13.634523 40 1 0 1.110530 10.232168 12.420088 41 1 0 1.700412 9.271507 10.204425 42 1 0 5.298524 8.173819 4.816160 43 1 0 5.571041 6.420377 4.982511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112784 0.000000 3 F 5.953467 5.270525 0.000000 4 O 2.826563 4.942003 4.194705 0.000000 5 H 3.703212 5.099356 4.277194 0.977935 0.000000 6 N 7.603242 7.051484 3.896611 4.841594 4.147123 7 N 5.592805 6.024937 3.898278 2.770103 1.967943 8 N 5.644041 6.199901 2.868041 2.964838 2.542754 9 N 2.567433 5.642563 5.405678 4.190627 5.146638 10 N 9.355574 11.768598 12.385569 11.734430 12.703463 11 C 6.842607 6.551393 4.340675 4.042951 3.195914 12 C 6.909475 6.812924 2.884590 4.268628 3.795994 13 C 4.692509 6.144384 2.743038 2.420991 2.510325 14 C 3.351248 4.913484 2.964245 1.379830 1.912844 15 C 3.667894 3.697817 2.425957 2.479670 2.925512 16 C 3.524079 2.337961 3.592673 2.811657 3.146614 17 C 4.618428 1.340128 3.980828 4.138824 4.369249 18 C 5.544391 2.408803 3.569268 5.052489 5.324835 19 C 5.745543 3.563024 2.348516 4.834203 5.081097 20 C 5.089538 4.065812 1.350355 3.788111 4.036914 21 C 2.868367 4.858695 3.287798 2.400765 3.209203 22 C 1.744156 4.999261 4.711374 2.897271 3.853175 23 C 1.714746 5.954406 7.090683 4.492334 5.400899 24 C 2.544337 6.145766 6.715001 4.925368 5.887572 25 C 3.990144 7.181836 7.783814 6.380399 7.346508 26 C 4.704102 8.087968 9.118327 7.340047 8.292404 27 C 6.080046 9.175930 10.173179 8.675143 9.634587 28 C 6.766489 9.453947 10.071063 9.150085 10.118598 29 C 6.301434 8.702755 8.888058 8.409927 9.369519 30 C 4.984778 7.547623 7.664581 7.025157 7.983359 31 C 8.200489 10.720422 11.338237 10.581242 11.550130 32 H 7.355246 6.829624 5.304839 4.624431 3.686674 33 H 7.409136 7.283407 2.645056 4.952327 4.634889 34 H 2.936740 2.589534 4.465350 2.442846 2.777744 35 H 6.137853 2.691798 4.500755 6.010282 6.337978 36 H 3.746800 5.601679 3.115520 3.330549 4.068679 37 H 2.445984 6.533627 8.117848 5.261506 6.111752 38 H 4.425632 8.115660 9.442065 7.187712 8.107223 39 H 6.779938 9.955447 11.187271 9.467602 10.414224 40 H 7.129249 9.169906 9.041849 9.034065 9.976854 41 H 4.917904 7.102239 6.741486 6.579969 7.511042 42 H 5.279826 6.503937 2.253514 3.356071 3.545592 43 H 4.721266 6.969415 3.798865 2.592536 2.714124 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185682 1.350626 0.000000 9 N 8.191232 6.624852 6.143119 0.000000 10 N 15.695931 14.237759 13.665491 7.617282 0.000000 11 C 1.354438 1.321170 2.087827 7.825357 15.431145 12 C 1.320420 2.198957 1.342421 7.192994 14.599595 13 C 3.609697 2.430550 1.454119 4.890620 12.329518 14 C 4.486900 2.878183 2.439441 3.775237 11.375941 15 C 4.932077 3.737537 3.277574 3.613903 11.001279 16 C 5.572747 4.240856 4.210741 4.032206 11.152851 17 C 6.167241 5.196792 5.145744 4.821221 11.389241 18 C 6.428376 5.860432 5.507993 5.078012 11.242691 19 C 5.632000 5.313742 4.699824 5.040505 11.474537 20 C 4.718743 4.221971 3.484202 4.549816 11.525545 21 C 5.785692 4.342552 3.762047 2.408837 9.953409 22 C 7.089231 5.399687 5.043881 1.299943 8.874826 23 C 9.190046 7.252028 7.174734 2.307193 7.768312 24 C 9.305656 7.567491 7.248444 1.377414 6.864475 25 C 10.635559 8.980058 8.574774 2.458903 5.389582 26 C 11.809498 10.034806 9.735427 3.740023 4.831798 27 C 13.046298 11.337778 10.970981 4.878491 3.509017 28 C 13.225428 11.689858 11.177906 5.072497 2.596076 29 C 12.197623 10.807785 10.191608 4.225041 3.510714 30 C 10.868223 9.433799 8.851358 2.839457 4.834403 31 C 14.588757 13.099162 12.550672 6.477382 1.157681 32 H 2.150120 2.100847 3.128380 8.584423 16.196227 33 H 2.150753 3.226492 2.129907 7.328671 14.507674 34 H 5.889641 4.234834 4.478554 4.133263 11.245689 35 H 7.476149 6.945005 6.585418 5.462246 10.935036 36 H 6.035501 4.889726 4.040666 2.560898 9.709127 37 H 10.047579 8.027833 8.066936 3.350036 7.731958 38 H 11.843749 9.940972 9.778451 4.093757 5.635764 39 H 13.956274 12.175608 11.874144 5.844517 3.486047 40 H 12.523161 11.289845 10.572913 4.860280 3.488925 41 H 10.092439 8.809174 8.125882 2.464068 5.654170 42 H 3.931480 3.305228 2.068795 4.940719 12.119318 43 H 4.148929 2.782550 2.084950 5.094638 12.401764 11 12 13 14 15 11 C 0.000000 12 C 2.090581 0.000000 13 C 3.480037 2.539449 0.000000 14 C 4.065746 3.617666 1.516420 0.000000 15 C 4.669396 4.121847 2.677892 1.554091 0.000000 16 C 5.076655 5.054644 3.893782 2.587349 1.485035 17 C 5.804650 5.750616 4.986973 3.821152 2.457553 18 C 6.367259 5.878428 5.296790 4.361683 2.818464 19 C 5.790356 4.924625 4.472738 3.852778 2.412783 20 C 4.842350 3.857248 3.148128 2.661754 1.475207 21 C 5.490172 4.794190 2.596799 1.472553 1.574311 22 C 6.620575 6.175855 3.877935 2.617416 2.674254 23 C 8.505921 8.401520 6.079232 4.784840 4.870484 24 C 8.805469 8.377700 6.027459 4.829451 4.733785 25 C 10.207318 9.648564 7.302172 6.183553 5.979418 26 C 11.287310 10.867349 8.478235 7.327606 7.201167 27 C 12.581962 12.060370 9.681362 8.578768 8.381036 28 C 12.897489 12.167668 9.859687 8.845015 8.525958 29 C 11.973638 11.100813 8.876542 7.932138 7.531756 30 C 10.607206 9.795965 7.550087 6.561628 6.195935 31 C 14.298459 13.507452 11.221006 10.243212 9.889697 32 H 1.080209 3.134446 4.462123 4.884481 5.443176 33 H 3.150009 1.080286 2.876191 4.058923 4.419171 34 H 5.158976 5.481565 4.171698 2.768376 2.226660 35 H 7.438281 6.928297 6.317251 5.342643 3.791074 36 H 5.962895 4.893756 2.760784 2.185906 2.209892 37 H 9.275909 9.324063 7.023682 5.725009 5.841742 38 H 11.208091 10.977497 8.574800 7.378852 7.371349 39 H 13.433045 12.999623 10.596376 9.473785 9.322378 40 H 12.409215 11.385398 9.264861 8.416904 7.934629 41 H 9.933489 8.985697 6.839029 5.935675 5.484873 42 H 4.143984 2.666000 1.087397 2.175501 2.896549 43 H 3.893547 3.176337 1.093717 2.118317 3.545595 16 17 18 19 20 16 C 0.000000 17 C 1.346031 0.000000 18 C 2.416991 1.456501 0.000000 19 C 2.746066 2.359982 1.342007 0.000000 20 C 2.444956 2.738154 2.363420 1.328853 0.000000 21 C 2.636789 3.726972 4.044980 3.616487 2.649928 22 C 3.095915 4.133893 4.643475 4.573484 3.880569 23 C 4.720576 5.567151 6.300310 6.604487 6.139463 24 C 4.841459 5.576999 5.999995 6.180814 5.785556 25 C 6.105066 6.668366 6.902562 7.107776 6.857862 26 C 7.184167 7.737085 8.085378 8.398111 8.165697 27 C 8.393822 8.844613 9.059895 9.373610 9.231174 28 C 8.669927 9.021899 9.011224 9.236524 9.178270 29 C 7.809856 8.134580 7.976158 8.089191 8.044995 30 C 6.494133 6.916547 6.853693 6.941360 6.801765 31 C 10.038479 10.319877 10.226212 10.455930 10.464155 32 H 5.612715 6.269245 6.959879 6.533126 5.690504 33 H 5.522148 6.127687 6.006373 4.885260 3.868594 34 H 1.082889 2.109501 3.402439 3.828513 3.433376 35 H 3.300786 2.195726 1.088200 2.160756 3.330646 36 H 3.478942 4.381307 4.359065 3.684856 2.728069 37 H 5.538042 6.326439 7.149708 7.561338 7.141954 38 H 7.236404 7.864276 8.396414 8.771389 8.475768 39 H 9.260425 9.713294 10.000799 10.371240 10.228796 40 H 8.305158 8.541819 8.202320 8.234410 8.265196 41 H 5.936240 6.332556 6.118806 6.072717 5.934926 42 H 4.305810 5.242894 5.254461 4.231883 2.933981 43 H 4.676030 5.872247 6.281386 5.510300 4.188324 21 22 23 24 25 21 C 0.000000 22 C 1.477509 0.000000 23 C 3.888589 2.423266 0.000000 24 C 3.612739 2.216511 1.367987 0.000000 25 C 4.863796 3.586847 2.540167 1.475033 0.000000 26 C 6.097044 4.721663 3.024825 2.507394 1.400825 27 C 7.281686 5.973544 4.407828 3.778586 2.421881 28 C 7.448812 6.305959 5.209434 4.268416 2.793508 29 C 6.486404 5.516676 4.953255 3.764002 2.421447 30 C 5.125052 4.130575 3.771799 2.484879 1.400293 31 C 8.829908 7.726984 6.623699 5.706799 4.231902 32 H 6.320220 7.339355 9.052709 9.475912 10.908692 33 H 4.999396 6.450235 8.783476 8.595307 9.769729 34 H 2.968757 3.076133 4.279139 4.701650 6.052637 35 H 4.842973 5.244635 6.654088 6.265034 6.981932 36 H 1.085542 2.129428 4.483871 3.906920 4.937879 37 H 4.931127 3.482382 1.080022 2.211395 2.944259 38 H 6.291948 4.839909 2.725363 2.734150 2.161376 39 H 8.227255 6.869134 5.071568 4.655329 3.406622 40 H 6.949354 6.155321 5.896421 4.634550 3.406265 41 H 4.466906 3.730106 4.035704 2.673468 2.145541 42 H 2.752523 4.145138 6.480886 6.199319 7.341431 43 H 3.077332 4.102057 6.081181 6.113102 7.381797 26 27 28 29 30 26 C 0.000000 27 C 1.385673 0.000000 28 C 2.407871 1.399769 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722428 2.455954 1.438395 2.456682 3.724328 32 H 11.926385 13.249436 13.639027 12.769222 11.391957 33 H 11.047032 12.169981 12.157110 11.016424 9.767246 34 H 6.985901 8.266476 8.714461 7.997231 6.665149 35 H 8.114400 8.972894 8.842882 7.825258 6.828646 36 H 6.256512 7.319980 7.303550 6.217646 4.927870 37 H 2.914780 4.248413 5.283678 5.309363 4.310952 38 H 1.084728 2.133972 3.386431 3.873185 3.402566 39 H 2.149954 1.084135 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150812 41 H 3.392551 3.873378 3.395353 2.149165 1.083494 42 H 8.599648 9.713073 9.737729 8.653282 7.387236 43 H 8.470790 9.682934 9.934980 9.031849 7.721335 31 32 33 34 35 31 C 0.000000 32 H 15.054178 0.000000 33 H 13.448185 4.165530 0.000000 34 H 10.112823 5.561719 6.092749 0.000000 35 H 9.972687 8.003748 6.997569 4.185575 0.000000 36 H 8.622636 6.889622 4.865448 3.979341 5.083185 37 H 6.626408 9.743000 9.761298 4.968415 7.445199 38 H 4.587852 11.772496 11.255841 6.877662 8.490592 39 H 2.672163 14.060653 13.148303 9.052497 9.897698 40 H 2.673249 13.250268 11.202892 8.612521 7.985883 41 H 4.602986 10.766434 8.885824 6.258108 6.131652 42 H 11.045230 5.193493 2.568680 4.792611 6.215883 43 H 11.294515 4.798110 3.534802 4.763698 7.283354 36 37 38 39 40 36 H 0.000000 37 H 5.557602 0.000000 38 H 6.605937 2.255472 0.000000 39 H 8.319509 4.702993 2.462458 0.000000 40 H 6.540962 6.331157 4.957396 4.298186 0.000000 41 H 4.124281 4.781631 4.293616 4.957497 2.485960 42 H 2.492203 7.489576 8.827496 10.680066 8.921650 43 H 3.227036 6.963860 8.499395 10.550213 9.473303 41 42 43 41 H 0.000000 42 H 6.571509 0.000000 43 H 7.097824 1.782273 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256885 0.0636730 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7038601576 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000031 0.000023 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2769 1323. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3329 327. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001878 -0.000000737 -0.000000023 2 9 -0.000001066 -0.000002372 0.000000203 3 9 -0.000002580 0.000001480 0.000000187 4 8 0.000001356 0.000000643 -0.000000667 5 1 0.000000899 0.000000790 -0.000000226 6 7 -0.000000055 0.000002354 -0.000000683 7 7 0.000000414 0.000002380 -0.000000572 8 7 -0.000000527 0.000001847 -0.000000500 9 7 0.000000192 -0.000000760 -0.000000205 10 7 0.000000165 -0.000002614 0.000000004 11 6 -0.000000569 0.000001082 0.000000250 12 6 -0.000000642 0.000002594 0.000001110 13 6 -0.000000102 0.000001682 -0.000000110 14 6 0.000000672 0.000002828 -0.000000998 15 6 -0.000000136 -0.000001664 -0.000000498 16 6 -0.000001553 -0.000000056 -0.000000032 17 6 -0.000000071 -0.000000769 0.000000743 18 6 -0.000001269 -0.000001830 0.000000380 19 6 -0.000002598 0.000000352 -0.000000089 20 6 -0.000000343 0.000001200 -0.000000132 21 6 -0.000000443 0.000000356 0.000001105 22 6 0.000000488 0.000000384 -0.000000004 23 6 0.000001688 -0.000000006 -0.000000563 24 6 0.000001029 -0.000000831 0.000000221 25 6 0.000000685 -0.000000609 0.000000547 26 6 0.000001668 -0.000001159 -0.000000683 27 6 0.000001190 -0.000000828 0.000000660 28 6 0.000000509 -0.000002778 -0.000000591 29 6 -0.000000729 -0.000001143 0.000000952 30 6 -0.000000572 -0.000002223 -0.000000421 31 6 -0.000000853 -0.000001025 0.000001628 32 1 0.000000659 0.000001834 -0.000000906 33 1 -0.000001493 0.000003387 -0.000000360 34 1 0.000000609 -0.000001033 -0.000000039 35 1 -0.000002056 -0.000001367 0.000000664 36 1 -0.000000453 0.000001421 -0.000000179 37 1 0.000001891 -0.000001554 0.000000117 38 1 0.000001989 -0.000001998 0.000000037 39 1 0.000001529 -0.000002269 0.000000320 40 1 -0.000001143 -0.000001043 0.000000364 41 1 -0.000000588 -0.000000377 -0.000000140 42 1 -0.000000706 0.000002357 -0.000000251 43 1 0.000001037 0.000002074 -0.000000618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003387 RMS 0.000001217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001125 RMS 0.000000299 Search for a local minimum. Step number 20 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.52D-10 DEPred=-1.75D-10 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.24D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00181 0.00247 0.00715 0.01052 0.01096 Eigenvalues --- 0.01404 0.01454 0.01520 0.01733 0.01788 Eigenvalues --- 0.01808 0.01881 0.01896 0.02032 0.02085 Eigenvalues --- 0.02096 0.02146 0.02151 0.02178 0.02182 Eigenvalues --- 0.02206 0.02209 0.02215 0.02350 0.02377 Eigenvalues --- 0.02422 0.02508 0.02537 0.02559 0.02615 Eigenvalues --- 0.02936 0.03269 0.04449 0.05049 0.05559 Eigenvalues --- 0.05860 0.06083 0.06110 0.07178 0.07543 Eigenvalues --- 0.08335 0.08956 0.09232 0.10944 0.12751 Eigenvalues --- 0.13099 0.14816 0.15765 0.15888 0.15992 Eigenvalues --- 0.15999 0.16002 0.16007 0.16041 0.16098 Eigenvalues --- 0.16409 0.16954 0.17740 0.20382 0.21063 Eigenvalues --- 0.21978 0.22213 0.22768 0.22964 0.23535 Eigenvalues --- 0.23702 0.23948 0.24325 0.24605 0.24930 Eigenvalues --- 0.25000 0.25219 0.25961 0.26177 0.27996 Eigenvalues --- 0.29385 0.29959 0.30786 0.31426 0.33058 Eigenvalues --- 0.33361 0.33982 0.34396 0.34660 0.34914 Eigenvalues --- 0.35024 0.35200 0.35212 0.35296 0.35394 Eigenvalues --- 0.35434 0.35505 0.35568 0.35668 0.35870 Eigenvalues --- 0.35946 0.36088 0.38489 0.40603 0.42022 Eigenvalues --- 0.42505 0.44122 0.45736 0.45910 0.46444 Eigenvalues --- 0.46715 0.47762 0.48191 0.48912 0.49992 Eigenvalues --- 0.50724 0.51368 0.51916 0.52391 0.53898 Eigenvalues --- 0.54878 0.55998 0.57001 0.58650 0.62219 Eigenvalues --- 0.64404 0.69955 1.29977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.04572018D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81340404D-03 Quartic linear search produced a step of 0.03822. Iteration 1 RMS(Cart)= 0.00001683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 -0.00000 -0.00000 3.24040 R3 2.53247 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 -0.00000 -0.00000 -0.00000 2.45654 R14 2.60294 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04144 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86562 R19 2.05488 0.00000 -0.00000 0.00000 0.00000 2.05488 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.93681 -0.00000 -0.00000 -0.00001 -0.00001 2.93680 R22 2.78272 0.00000 0.00000 0.00000 0.00000 2.78272 R23 2.80631 0.00000 -0.00000 0.00000 0.00000 2.80631 R24 2.78774 0.00000 -0.00000 0.00000 0.00000 2.78774 R25 2.97502 0.00000 0.00000 0.00000 0.00000 2.97502 R26 2.54363 -0.00000 -0.00000 -0.00000 -0.00000 2.54363 R27 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 R28 2.75239 -0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53603 -0.00000 0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51117 0.00000 0.00000 0.00000 0.00000 2.51117 R32 2.79209 -0.00000 -0.00000 -0.00000 -0.00000 2.79208 R33 2.05138 0.00000 0.00000 0.00000 0.00000 2.05138 R34 2.58512 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09585 A7 2.27656 -0.00000 0.00000 -0.00000 -0.00000 2.27656 A8 1.95004 0.00000 -0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 -0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 -0.00000 -0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A12 1.92560 -0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 0.00000 -0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 0.00000 -0.00000 -0.00000 -0.00000 2.14172 A15 1.92676 -0.00000 0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.90267 0.00000 -0.00000 -0.00000 -0.00000 1.90266 A18 1.95982 0.00000 -0.00000 -0.00000 -0.00000 1.95982 A19 1.87435 0.00000 0.00000 0.00000 0.00000 1.87435 A20 1.91285 -0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97810 -0.00000 -0.00000 -0.00000 -0.00000 1.97810 A22 2.01154 -0.00000 -0.00000 0.00000 0.00000 2.01154 A23 2.00006 0.00000 -0.00000 -0.00000 -0.00000 2.00006 A24 2.11900 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.709762D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584683 5.330239 7.265231 2 9 0 -1.125424 7.963601 3.821213 3 9 0 3.877684 9.621062 3.833788 4 8 0 3.100409 5.639147 4.899519 5 1 0 3.273705 5.388918 3.970160 6 7 0 5.295539 7.402855 0.961013 7 7 0 4.412888 6.002109 2.487237 8 7 0 4.967167 7.072518 3.096489 9 7 0 2.037914 7.548864 8.475191 10 7 0 -0.336803 9.378624 15.477739 11 6 0 4.632032 6.248145 1.207810 12 6 0 5.484357 7.896171 2.171177 13 6 0 4.926706 7.188481 4.545412 14 6 0 3.519866 6.944329 5.056015 15 6 0 2.407629 8.020044 4.911262 16 6 0 1.048156 7.531957 4.566392 17 6 0 0.103969 8.391303 4.139975 18 6 0 0.340243 9.823124 4.264309 19 6 0 1.629350 10.190988 4.202167 20 6 0 2.656433 9.360460 4.347685 21 6 0 3.044774 7.597292 6.287412 22 6 0 2.261860 6.935265 7.351271 23 6 0 0.958221 5.544091 8.847055 24 6 0 1.299545 6.773122 9.341391 25 6 0 0.947525 7.316332 10.666807 26 6 0 0.338275 6.517547 11.643057 27 6 0 0.004251 7.043605 12.880709 28 6 0 0.282822 8.386628 13.160063 29 6 0 0.896471 9.193122 12.196010 30 6 0 1.225090 8.657195 10.959830 31 6 0 -0.060413 8.936588 14.444087 32 1 0 4.301036 5.570798 0.434185 33 1 0 5.970516 8.827019 2.424537 34 1 0 0.817728 6.479327 4.673729 35 1 0 -0.478084 10.458529 4.597146 36 1 0 3.667893 8.390624 6.688348 37 1 0 0.377378 4.763344 9.315568 38 1 0 0.129452 5.472201 11.442358 39 1 0 -0.466301 6.422562 13.634524 40 1 0 1.110498 10.232180 12.420065 41 1 0 1.700387 9.271512 10.204405 42 1 0 5.298528 8.173812 4.816159 43 1 0 5.571044 6.420368 4.982502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112781 0.000000 3 F 5.953470 5.270523 0.000000 4 O 2.826560 4.942013 4.194709 0.000000 5 H 3.703205 5.099364 4.277199 0.977934 0.000000 6 N 7.603246 7.051520 3.896612 4.841600 4.147134 7 N 5.592798 6.024936 3.898264 2.770099 1.967944 8 N 5.644036 6.199913 2.868041 2.964837 2.542760 9 N 2.567434 5.642537 5.405680 4.190625 5.146635 10 N 9.355577 11.768552 12.385567 11.734430 12.703460 11 C 6.842604 6.551409 4.340665 4.042952 3.195919 12 C 6.909475 6.812956 2.884601 4.268632 3.796003 13 C 4.692504 6.144392 2.743047 2.420989 2.510330 14 C 3.351247 4.913488 2.964249 1.379831 1.912845 15 C 3.667896 3.697817 2.425957 2.479668 2.925506 16 C 3.524082 2.337960 3.592673 2.811662 3.146613 17 C 4.618425 1.340128 3.980827 4.138831 4.369254 18 C 5.544382 2.408804 3.569267 5.052491 5.324838 19 C 5.745540 3.563026 2.348515 4.834208 5.081103 20 C 5.089539 4.065812 1.350354 3.788113 4.036916 21 C 2.868366 4.858690 3.287804 2.400765 3.209203 22 C 1.744156 4.999248 4.711377 2.897270 3.853171 23 C 1.714746 5.954384 7.090684 4.492331 5.400893 24 C 2.544338 6.145737 6.715002 4.925367 5.887568 25 C 3.990145 7.181799 7.783814 6.380397 7.346504 26 C 4.704104 8.087937 9.118328 7.340046 8.292400 27 C 6.080048 9.175894 10.173178 8.675142 9.634584 28 C 6.766491 9.453900 10.071061 9.150083 10.118595 29 C 6.301435 8.702701 8.888054 8.409926 9.369515 30 C 4.984777 7.547572 7.664578 7.025155 7.983354 31 C 8.200492 10.720373 11.338234 10.581242 11.550128 32 H 7.355245 6.829637 5.304825 4.624434 3.686680 33 H 7.409137 7.283444 2.645078 4.952330 4.634898 34 H 2.936750 2.589535 4.465348 2.442850 2.777737 35 H 6.137837 2.691800 4.500753 6.010281 6.337980 36 H 3.746800 5.601669 3.115526 3.330551 4.068681 37 H 2.445984 6.533605 8.117849 5.261503 6.111745 38 H 4.425634 8.115642 9.442067 7.187711 8.107219 39 H 6.779941 9.955416 11.187271 9.467601 10.414221 40 H 7.129249 9.169845 9.041843 9.034063 9.976850 41 H 4.917903 7.102181 6.741481 6.579966 7.511037 42 H 5.279820 6.503942 2.253527 3.356069 3.545597 43 H 4.721261 6.969422 3.798876 2.592534 2.714129 6 7 8 9 10 6 N 0.000000 7 N 2.251781 0.000000 8 N 2.185682 1.350626 0.000000 9 N 8.191233 6.624843 6.143115 0.000000 10 N 15.695931 14.237752 13.665488 7.617282 0.000000 11 C 1.354439 1.321170 2.087826 7.825352 15.431140 12 C 1.320420 2.198957 1.342420 7.192995 14.599594 13 C 3.609696 2.430550 1.454119 4.890619 12.329519 14 C 4.486903 2.878175 2.439437 3.775236 11.375941 15 C 4.932080 3.737517 3.277567 3.613902 11.001276 16 C 5.572762 4.240842 4.210742 4.032198 11.152838 17 C 6.167271 5.196786 5.145751 4.821197 11.389204 18 C 6.428407 5.860425 5.508000 5.077979 11.242641 19 C 5.632025 5.313735 4.699830 5.040483 11.474503 20 C 4.718754 4.221957 3.484201 4.549808 11.525533 21 C 5.785695 4.342543 3.762044 2.408835 9.953407 22 C 7.089234 5.399679 5.043877 1.299943 8.874826 23 C 9.190047 7.252020 7.174729 2.307192 7.768315 24 C 9.305657 7.567483 7.248441 1.377413 6.864477 25 C 10.635560 8.980050 8.574770 2.458902 5.389584 26 C 11.809500 10.034799 9.735423 3.740022 4.831799 27 C 13.046300 11.337772 10.970977 4.878490 3.509017 28 C 13.225428 11.689850 11.177902 5.072497 2.596077 29 C 12.197622 10.807776 10.191604 4.225041 3.510715 30 C 10.868222 9.433789 8.851354 2.839456 4.834405 31 C 14.588757 13.099155 12.550669 6.477382 1.157681 32 H 2.150120 2.100848 3.128380 8.584419 16.196222 33 H 2.150753 3.226492 2.129906 7.328673 14.507674 34 H 5.889648 4.234816 4.478550 4.133265 11.245688 35 H 7.476184 6.944999 6.585423 5.462200 10.934965 36 H 6.035501 4.889719 4.040664 2.560898 9.709126 37 H 10.047582 8.027826 8.066932 3.350035 7.731961 38 H 11.843752 9.940967 9.778447 4.093756 5.635765 39 H 13.956276 12.175602 11.874140 5.844516 3.486046 40 H 12.523159 11.289835 10.572910 4.860280 3.488927 41 H 10.092437 8.809163 8.125878 2.464066 5.654173 42 H 3.931479 3.305228 2.068794 4.940716 12.119316 43 H 4.148922 2.782556 2.084949 5.094643 12.401772 11 12 13 14 15 11 C 0.000000 12 C 2.090580 0.000000 13 C 3.480036 2.539447 0.000000 14 C 4.065743 3.617667 1.516419 0.000000 15 C 4.669385 4.121852 2.677890 1.554088 0.000000 16 C 5.076653 5.054660 3.893786 2.587351 1.485036 17 C 5.804660 5.750644 4.986979 3.821154 2.457553 18 C 6.367269 5.878457 5.296792 4.361681 2.818461 19 C 5.790361 4.924651 4.472742 3.852778 2.412784 20 C 4.842345 3.857263 3.148130 2.661754 1.475207 21 C 5.490168 4.794193 2.596798 1.472553 1.574313 22 C 6.620571 6.175856 3.877933 2.617415 2.674255 23 C 8.505917 8.401519 6.079229 4.784838 4.870481 24 C 8.805465 8.377700 6.027457 4.829450 4.733784 25 C 10.207313 9.648564 7.302171 6.183552 5.979415 26 C 11.287307 10.867349 8.478232 7.327604 7.201165 27 C 12.581959 12.060369 9.681360 8.578767 8.381035 28 C 12.897484 12.167667 9.859687 8.845014 8.525954 29 C 11.973631 11.100813 8.876543 7.932137 7.531750 30 C 10.607199 9.795965 7.550089 6.561626 6.195928 31 C 14.298454 13.507452 11.221007 10.243212 9.889693 32 H 1.080209 3.134446 4.462124 4.884478 5.443163 33 H 3.150009 1.080287 2.876188 4.058926 4.419183 34 H 5.158968 5.481573 4.171698 2.768378 2.226661 35 H 7.438294 6.928326 6.317250 5.342637 3.791070 36 H 5.962891 4.893757 2.760784 2.185908 2.209893 37 H 9.275907 9.324063 7.023678 5.725008 5.841739 38 H 11.208090 10.977497 8.574796 7.378851 7.371351 39 H 13.433043 12.999622 10.596373 9.473784 9.322377 40 H 12.409206 11.385397 9.264864 8.416903 7.934621 41 H 9.933479 8.985696 6.839032 5.935673 5.484863 42 H 4.143983 2.665998 1.087397 2.175500 2.896548 43 H 3.893547 3.176328 1.093718 2.118319 3.545595 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746069 2.359983 1.342007 0.000000 20 C 2.444957 2.738154 2.363419 1.328854 0.000000 21 C 2.636790 3.726965 4.044967 3.616480 2.649926 22 C 3.095912 4.133880 4.643455 4.573473 3.880565 23 C 4.720569 5.567132 6.300284 6.604471 6.139457 24 C 4.841451 5.576974 5.999961 6.180793 5.785548 25 C 6.105054 6.668334 6.902519 7.107749 6.857852 26 C 7.184160 7.737060 8.085342 8.398088 8.165688 27 C 8.393813 8.844584 9.059855 9.373583 9.231165 28 C 8.669912 9.021862 9.011173 9.236490 9.178256 29 C 7.809837 8.134535 7.976100 8.089151 8.044978 30 C 6.494114 6.916504 6.853637 6.941322 6.801749 31 C 10.038465 10.319839 10.226160 10.455895 10.464142 32 H 5.612709 6.269251 6.959886 6.533127 5.690495 33 H 5.522169 6.127720 6.006410 4.885294 3.868617 34 H 1.082889 2.109502 3.402440 3.828515 3.433376 35 H 3.300785 2.195726 1.088200 2.160755 3.330643 36 H 3.478941 4.381296 4.359045 3.684842 2.728065 37 H 5.538035 6.326420 7.149682 7.561323 7.141948 38 H 7.236403 7.864261 8.396389 8.771374 8.475764 39 H 9.260419 9.713269 10.000763 10.371217 10.228788 40 H 8.305136 8.541769 8.202254 8.234364 8.265176 41 H 5.936215 6.332506 6.118742 6.072671 5.934906 42 H 4.305813 5.242897 5.254461 4.231885 2.933984 43 H 4.676034 5.872253 6.281388 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477508 0.000000 23 C 3.888587 2.423264 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540168 1.475033 0.000000 26 C 6.097042 4.721662 3.024827 2.507394 1.400824 27 C 7.281684 5.973544 4.407831 3.778587 2.421882 28 C 7.448809 6.305958 5.209436 4.268417 2.793508 29 C 6.486401 5.516675 4.953256 3.764002 2.421447 30 C 5.125049 4.130573 3.771798 2.484878 1.400292 31 C 8.829906 7.726984 6.623702 5.706801 4.231904 32 H 6.320217 7.339352 9.052707 9.475909 10.908688 33 H 4.999400 6.450237 8.783475 8.595309 9.769730 34 H 2.968763 3.076139 4.279141 4.701652 6.052636 35 H 4.842954 5.244605 6.654051 6.264986 6.981872 36 H 1.085542 2.129428 4.483869 3.906920 4.937878 37 H 4.931124 3.482381 1.080023 2.211395 2.944260 38 H 6.291946 4.839909 2.725367 2.734150 2.161376 39 H 8.227253 6.869134 5.071572 4.655330 3.406622 40 H 6.949352 6.155319 5.896420 4.634550 3.406265 41 H 4.466903 3.730104 4.035701 2.673466 2.145541 42 H 2.752520 4.145135 6.480881 6.199316 7.341429 43 H 3.077334 4.102059 6.081181 6.113105 7.381802 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407872 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789964 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438396 2.456682 3.724329 32 H 11.926383 13.249434 13.639022 12.769214 11.391949 33 H 11.047031 12.169980 12.157110 11.016426 9.767247 34 H 6.985905 8.266479 8.714458 7.997224 6.665142 35 H 8.114348 8.972835 8.842810 7.825176 6.828568 36 H 6.256510 7.319978 7.303549 6.217646 4.927870 37 H 2.914783 4.248417 5.283679 5.309363 4.310950 38 H 1.084729 2.133973 3.386432 3.873185 3.402565 39 H 2.149955 1.084135 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149166 1.083494 42 H 8.599643 9.713069 9.737727 8.653282 7.387235 43 H 8.470792 9.682938 9.934988 9.031860 7.721345 31 32 33 34 35 31 C 0.000000 32 H 15.054173 0.000000 33 H 13.448185 4.165530 0.000000 34 H 10.112821 5.561708 6.092762 0.000000 35 H 9.972612 8.003759 6.997606 4.185576 0.000000 36 H 8.622635 6.889618 4.865449 3.979345 5.083157 37 H 6.626412 9.742999 9.761298 4.968417 7.445162 38 H 4.587854 11.772498 11.255840 6.877671 8.490553 39 H 2.672164 14.060653 13.148301 9.052502 9.897644 40 H 2.673249 13.250258 11.202893 8.612511 7.985793 41 H 4.602988 10.766423 8.885826 6.258096 6.131566 42 H 11.045229 5.193493 2.568677 4.792613 6.215878 43 H 11.294524 4.798112 3.534789 4.763700 7.283351 36 37 38 39 40 36 H 0.000000 37 H 5.557601 0.000000 38 H 6.605935 2.255478 0.000000 39 H 8.319507 4.702997 2.462458 0.000000 40 H 6.540962 6.331156 4.957395 4.298185 0.000000 41 H 4.124282 4.781628 4.293616 4.957497 2.485961 42 H 2.492202 7.489572 8.827489 10.680060 8.921651 43 H 3.227043 6.963861 8.499393 10.550215 9.473317 41 42 43 41 H 0.000000 42 H 6.571511 0.000000 43 H 7.097836 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256887 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7046965635 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000004 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2077 304. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2219 213. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001659 -0.000000133 0.000000065 2 9 -0.000000883 -0.000002150 0.000000214 3 9 -0.000002025 0.000001251 0.000000125 4 8 0.000000919 0.000000764 0.000000207 5 1 0.000001151 0.000001043 -0.000000767 6 7 -0.000000806 0.000002087 0.000000103 7 7 0.000000794 0.000001992 -0.000000695 8 7 -0.000000268 0.000002130 -0.000000573 9 7 0.000000358 -0.000000457 -0.000000171 10 7 -0.000000229 -0.000002312 0.000000103 11 6 -0.000000108 0.000001452 -0.000000761 12 6 -0.000000520 0.000003044 0.000000377 13 6 -0.000000036 0.000001895 -0.000000217 14 6 0.000000552 0.000001932 -0.000000567 15 6 -0.000000657 -0.000000760 -0.000000118 16 6 -0.000000495 -0.000000517 0.000000121 17 6 -0.000000466 -0.000000862 0.000000557 18 6 -0.000001651 -0.000001358 0.000000310 19 6 -0.000002339 -0.000000499 0.000000239 20 6 -0.000000701 0.000001131 -0.000000216 21 6 -0.000000273 0.000000607 0.000000455 22 6 0.000000593 0.000000145 -0.000000353 23 6 0.000001404 -0.000000757 0.000000086 24 6 0.000000778 -0.000000971 0.000000124 25 6 0.000000589 -0.000000996 0.000000304 26 6 0.000001368 -0.000001433 0.000000176 27 6 0.000001127 -0.000001431 0.000000216 28 6 0.000000198 -0.000001859 0.000000031 29 6 -0.000000588 -0.000001412 0.000000515 30 6 -0.000000400 -0.000001029 0.000000066 31 6 0.000000028 -0.000001955 0.000000722 32 1 0.000000656 0.000001840 -0.000000560 33 1 -0.000001428 0.000003080 -0.000000412 34 1 0.000000541 -0.000000840 0.000000076 35 1 -0.000002180 -0.000001413 0.000000520 36 1 -0.000000499 0.000001137 -0.000000220 37 1 0.000002027 -0.000001436 0.000000080 38 1 0.000001969 -0.000001839 0.000000028 39 1 0.000001534 -0.000002263 0.000000228 40 1 -0.000001110 -0.000001051 0.000000288 41 1 -0.000000674 -0.000000475 0.000000090 42 1 -0.000000619 0.000002336 -0.000000357 43 1 0.000000711 0.000002340 -0.000000440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003080 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 0.000000669 RMS 0.000000161 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 21 DE= -6.50D-11 DEPred=-5.71D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 8.66D-05 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00148 0.00225 0.00771 0.01079 0.01090 Eigenvalues --- 0.01408 0.01457 0.01519 0.01731 0.01789 Eigenvalues --- 0.01821 0.01884 0.01894 0.02046 0.02085 Eigenvalues --- 0.02096 0.02146 0.02150 0.02175 0.02183 Eigenvalues --- 0.02205 0.02206 0.02215 0.02349 0.02399 Eigenvalues --- 0.02435 0.02505 0.02525 0.02557 0.02617 Eigenvalues --- 0.02925 0.03271 0.04476 0.05123 0.05547 Eigenvalues --- 0.05841 0.06094 0.06158 0.07257 0.07539 Eigenvalues --- 0.08380 0.08942 0.09207 0.11023 0.12756 Eigenvalues --- 0.13063 0.14901 0.15743 0.15900 0.15981 Eigenvalues --- 0.15991 0.16000 0.16008 0.16011 0.16104 Eigenvalues --- 0.16385 0.17412 0.17758 0.20379 0.21055 Eigenvalues --- 0.21983 0.22268 0.22770 0.22951 0.23535 Eigenvalues --- 0.23721 0.23949 0.24324 0.24598 0.24875 Eigenvalues --- 0.24999 0.25214 0.25929 0.26190 0.28181 Eigenvalues --- 0.29615 0.30061 0.30732 0.31543 0.32994 Eigenvalues --- 0.33386 0.34224 0.34411 0.34613 0.34933 Eigenvalues --- 0.35060 0.35183 0.35207 0.35305 0.35391 Eigenvalues --- 0.35436 0.35504 0.35587 0.35661 0.35885 Eigenvalues --- 0.35957 0.36119 0.38292 0.40067 0.41970 Eigenvalues --- 0.42495 0.43697 0.45734 0.46106 0.46255 Eigenvalues --- 0.46894 0.47738 0.48207 0.49074 0.49585 Eigenvalues --- 0.50770 0.51413 0.52113 0.52185 0.54017 Eigenvalues --- 0.55021 0.55585 0.57159 0.58688 0.61649 Eigenvalues --- 0.64398 0.68525 1.29788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.02846302D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.47867855D-03 Quartic linear search produced a step of -0.05138. Iteration 1 RMS(Cart)= 0.00005354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 -0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 -0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 -0.00000 0.00000 0.00000 2.04130 R17 2.04145 0.00000 -0.00000 0.00000 0.00000 2.04145 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05488 0.00000 -0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 0.00000 -0.00000 0.00000 0.00000 2.06683 R21 2.93680 -0.00000 0.00000 -0.00000 -0.00000 2.93680 R22 2.78272 0.00000 -0.00000 0.00000 0.00000 2.78272 R23 2.80631 0.00000 -0.00000 0.00000 0.00000 2.80631 R24 2.78774 0.00000 -0.00000 0.00000 0.00000 2.78774 R25 2.97502 0.00000 -0.00000 0.00000 0.00000 2.97502 R26 2.54363 -0.00000 0.00000 -0.00000 -0.00000 2.54363 R27 2.04636 0.00000 -0.00000 0.00000 0.00000 2.04636 R28 2.75239 -0.00000 -0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 -0.00000 0.00000 0.00000 0.00000 2.53603 R30 2.05640 0.00000 -0.00000 0.00000 0.00000 2.05640 R31 2.51117 -0.00000 -0.00000 0.00000 0.00000 2.51117 R32 2.79208 -0.00000 0.00000 -0.00000 -0.00000 2.79208 R33 2.05138 0.00000 -0.00000 0.00000 0.00000 2.05138 R34 2.58512 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 2.09585 A7 2.27656 -0.00000 0.00000 0.00000 0.00000 2.27656 A8 1.95004 0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 -0.00000 -0.00000 -0.00000 -0.00000 2.00036 A10 2.15819 0.00000 0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 0.00000 -0.00000 0.00000 0.00000 2.12463 A12 1.92560 -0.00000 -0.00000 0.00000 0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 0.00000 0.00000 -0.00000 -0.00000 2.14171 A15 1.92675 -0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 0.00000 -0.00000 0.00000 0.00000 1.88688 A17 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A18 1.95982 -0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87435 0.00000 -0.00000 0.00000 0.00000 1.87436 A20 1.91286 -0.00000 -0.00000 0.00000 0.00000 1.91286 A21 1.97810 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 -0.00000 -0.00000 -0.00000 -0.00000 2.01154 A23 2.00006 -0.00000 0.00000 -0.00000 -0.00000 2.00006 A24 2.11901 -0.00000 -0.00000 0.00000 0.00000 2.11901 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0.00000 0.00000 3.13493 D94 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 0.00000 0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 -0.00000 -0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 -0.00000 -0.00000 0.00000 0.00000 -3.14054 D99 3.12778 -0.00000 0.00000 -0.00001 -0.00001 3.12778 D100 -0.00892 -0.00000 0.00000 -0.00000 -0.00000 -0.00892 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14009 0.00000 -0.00000 0.00000 0.00000 -3.14008 D103 3.13538 0.00000 0.00000 -0.00000 -0.00000 3.13538 D104 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14120 0.00000 -0.00000 0.00000 0.00000 3.14121 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-5.961754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584585 5.330280 7.265196 2 9 0 -1.125420 7.963612 3.821136 3 9 0 3.877687 9.621074 3.833801 4 8 0 3.100391 5.639158 4.899518 5 1 0 3.273724 5.388913 3.970170 6 7 0 5.295549 7.402835 0.961035 7 7 0 4.412976 6.002055 2.487270 8 7 0 4.967182 7.072508 3.096513 9 7 0 2.037897 7.548870 8.475190 10 7 0 -0.336712 9.378580 15.477790 11 6 0 4.632113 6.248087 1.207842 12 6 0 5.484330 7.896179 2.171194 13 6 0 4.926697 7.188488 4.545433 14 6 0 3.519848 6.944339 5.056015 15 6 0 2.407614 8.020053 4.911244 16 6 0 1.048146 7.531967 4.566351 17 6 0 0.103967 8.391314 4.139920 18 6 0 0.340240 9.823134 4.264259 19 6 0 1.629347 10.191000 4.202139 20 6 0 2.656428 9.360471 4.347674 21 6 0 3.044740 7.597305 6.287405 22 6 0 2.261816 6.935283 7.351259 23 6 0 0.958136 5.544129 8.847025 24 6 0 1.299508 6.773138 9.341382 25 6 0 0.947517 7.316336 10.666811 26 6 0 0.338312 6.517534 11.643075 27 6 0 0.004313 7.043580 12.880740 28 6 0 0.282867 8.386607 13.160091 29 6 0 0.896474 9.193116 12.196024 30 6 0 1.225065 8.657202 10.959831 31 6 0 -0.060340 8.936555 14.444128 32 1 0 4.301167 5.570709 0.434223 33 1 0 5.970427 8.827062 2.424545 34 1 0 0.817718 6.479336 4.673680 35 1 0 -0.478092 10.458540 4.597083 36 1 0 3.667854 8.390638 6.688346 37 1 0 0.377263 4.763397 9.315527 38 1 0 0.129510 5.472183 11.442379 39 1 0 -0.466203 6.422525 13.634566 40 1 0 1.110489 10.232177 12.420078 41 1 0 1.700331 9.271531 10.204396 42 1 0 5.298511 8.173822 4.816176 43 1 0 5.571032 6.420380 4.982540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112741 0.000000 3 F 5.953462 5.270524 0.000000 4 O 2.826572 4.942011 4.194711 0.000000 5 H 3.703218 5.099388 4.277214 0.977933 0.000000 6 N 7.603236 7.051489 3.896627 4.841583 4.147115 7 N 5.592822 6.025009 3.898331 2.770110 1.967951 8 N 5.644045 6.199915 2.868063 2.964832 2.542749 9 N 2.567435 5.642589 5.405678 4.190624 5.146639 10 N 9.355576 11.768678 12.385574 11.734428 12.703464 11 C 6.842612 6.551452 4.340722 4.042949 3.195913 12 C 6.909465 6.812903 2.884584 4.268614 3.795982 13 C 4.692521 6.144391 2.743049 2.420990 2.510322 14 C 3.351255 4.913488 2.964249 1.379831 1.912848 15 C 3.667881 3.697817 2.425957 2.479665 2.925520 16 C 3.524054 2.337960 3.592674 2.811660 3.146634 17 C 4.618388 1.340128 3.980828 4.138829 4.369277 18 C 5.544345 2.408804 3.569266 5.052489 5.324860 19 C 5.745514 3.563027 2.348515 4.834208 5.081124 20 C 5.089521 4.065812 1.350354 3.788113 4.036934 21 C 2.868367 4.858693 3.287799 2.400764 3.209207 22 C 1.744157 4.999260 4.711372 2.897271 3.853177 23 C 1.714746 5.954383 7.090676 4.492338 5.400903 24 C 2.544338 6.145781 6.714998 4.925368 5.887574 25 C 3.990145 7.181873 7.783813 6.380397 7.346509 26 C 4.704104 8.088040 9.118328 7.340040 8.292400 27 C 6.080048 9.176011 10.173181 8.675137 9.634584 28 C 6.766490 9.454009 10.071064 9.150081 10.118599 29 C 6.301434 8.702786 8.888057 8.409927 9.369523 30 C 4.984776 7.547637 7.664579 7.025157 7.983363 31 C 8.200491 10.720493 11.338239 10.581240 11.550131 32 H 7.355258 6.829716 5.304897 4.624436 3.686681 33 H 7.409116 7.283341 2.644998 4.952305 4.634872 34 H 2.936728 2.589535 4.465348 2.442846 2.777753 35 H 6.137794 2.691800 4.500752 6.010279 6.338001 36 H 3.746806 5.601672 3.115515 3.330550 4.068682 37 H 2.445984 6.533588 8.117840 5.261513 6.111759 38 H 4.425634 8.115751 9.442065 7.187701 8.107214 39 H 6.779941 9.955548 11.187274 9.467593 10.414219 40 H 7.129248 9.169923 9.041847 9.034067 9.976860 41 H 4.917901 7.102220 6.741479 6.579972 7.511049 42 H 5.279837 6.503936 2.253517 3.356069 3.545590 43 H 4.721292 6.969425 3.798876 2.592541 2.714119 6 7 8 9 10 6 N 0.000000 7 N 2.251781 0.000000 8 N 2.185682 1.350626 0.000000 9 N 8.191225 6.624864 6.143111 0.000000 10 N 15.695927 14.237769 13.665478 7.617283 0.000000 11 C 1.354440 1.321170 2.087826 7.825366 15.431157 12 C 1.320421 2.198957 1.342420 7.192976 14.599573 13 C 3.609696 2.430549 1.454118 4.890607 12.329493 14 C 4.486892 2.878199 2.439437 3.775235 11.375938 15 C 4.932067 3.737572 3.277572 3.613920 11.001310 16 C 5.572739 4.240906 4.210745 4.032234 11.152905 17 C 6.167247 5.196861 5.145757 4.821241 11.389301 18 C 6.428393 5.860505 5.508010 5.078017 11.242738 19 C 5.632020 5.313814 4.699845 5.040509 11.474569 20 C 4.718753 4.222028 3.484217 4.549821 11.525567 21 C 5.785688 4.342571 3.762047 2.408834 9.953407 22 C 7.089225 5.399703 5.043878 1.299943 8.874827 23 C 9.190038 7.252041 7.174733 2.307192 7.768313 24 C 9.305648 7.567503 7.248438 1.377413 6.864477 25 C 10.635552 8.980068 8.574764 2.458902 5.389584 26 C 11.809485 10.034808 9.735408 3.740018 4.831799 27 C 13.046287 11.337782 10.970962 4.878488 3.509015 28 C 13.225421 11.689867 11.177892 5.072497 2.596077 29 C 12.197621 10.807801 10.191602 4.225044 3.510716 30 C 10.868220 9.433815 8.851354 2.839460 4.834406 31 C 14.588751 13.099172 12.550658 6.477382 1.157681 32 H 2.150120 2.100849 3.128381 8.584444 16.196256 33 H 2.150754 3.226492 2.129906 7.328634 14.507632 34 H 5.889615 4.234863 4.478545 4.133306 11.245760 35 H 7.476170 6.945079 6.585434 5.462242 10.935084 36 H 6.035498 4.889742 4.040666 2.560888 9.709115 37 H 10.047573 8.027848 8.066938 3.350034 7.731956 38 H 11.843731 9.940967 9.778425 4.093749 5.635765 39 H 13.956260 12.175606 11.874120 5.844513 3.486044 40 H 12.523162 11.289864 10.572912 4.860284 3.488928 41 H 10.092440 8.809196 8.125886 2.464074 5.654175 42 H 3.931481 3.305230 2.068795 4.940704 12.119290 43 H 4.148929 2.782528 2.084947 5.094619 12.401720 11 12 13 14 15 11 C 0.000000 12 C 2.090581 0.000000 13 C 3.480035 2.539448 0.000000 14 C 4.065752 3.617649 1.516418 0.000000 15 C 4.669416 4.121820 2.677890 1.554087 0.000000 16 C 5.076687 5.054617 3.893786 2.587352 1.485036 17 C 5.804706 5.750595 4.986979 3.821153 2.457553 18 C 6.367325 5.878413 5.296792 4.361680 2.818462 19 C 5.790421 4.924614 4.472745 3.852779 2.412786 20 C 4.842397 3.857233 3.148133 2.661754 1.475208 21 C 5.490183 4.794176 2.596798 1.472554 1.574314 22 C 6.620583 6.175839 3.877933 2.617417 2.674258 23 C 8.505926 8.401506 6.079234 4.784842 4.870479 24 C 8.805476 8.377682 6.027449 4.829451 4.733796 25 C 10.207326 9.648544 7.302156 6.183551 5.979436 26 C 11.287312 10.867322 8.478206 7.327598 7.201189 27 C 12.581967 12.060343 9.681332 8.578762 8.381063 28 C 12.897499 12.167646 9.859664 8.845012 8.525983 29 C 11.973652 11.100797 8.876530 7.932139 7.531776 30 C 10.607220 9.795950 7.550080 6.561629 6.195950 31 C 14.298470 13.507430 11.220982 10.243209 9.889725 32 H 1.080210 3.134447 4.462123 4.884495 5.443212 33 H 3.150010 1.080287 2.876189 4.058894 4.419114 34 H 5.158984 5.481528 4.171696 2.768378 2.226661 35 H 7.438351 6.928283 6.317250 5.342636 3.791070 36 H 5.962906 4.893745 2.760784 2.185907 2.209894 37 H 9.275916 9.324053 7.023689 5.725015 5.841733 38 H 11.208087 10.977465 8.574763 7.378840 7.371372 39 H 13.433046 12.999593 10.596339 9.473776 9.322407 40 H 12.409233 11.385386 9.264855 8.416907 7.934647 41 H 9.933506 8.985687 6.839032 5.935679 5.484879 42 H 4.143986 2.665998 1.087397 2.175498 2.896544 43 H 3.893533 3.176345 1.093718 2.118321 3.545595 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746071 2.359985 1.342007 0.000000 20 C 2.444957 2.738153 2.363417 1.328854 0.000000 21 C 2.636794 3.726967 4.044967 3.616480 2.649924 22 C 3.095922 4.133888 4.643458 4.573474 3.880564 23 C 4.720569 5.567127 6.300272 6.604461 6.139448 24 C 4.841479 5.577008 5.999987 6.180809 5.785555 25 C 6.105098 6.668392 6.902571 7.107782 6.857868 26 C 7.184216 7.737138 8.085414 8.398134 8.165710 27 C 8.393876 8.844673 9.059939 9.373639 9.231192 28 C 8.669972 9.021946 9.011256 9.236545 9.178284 29 C 7.809887 8.134603 7.976165 8.089195 8.045001 30 C 6.494154 6.916556 6.853685 6.941354 6.801765 31 C 10.038530 10.319931 10.226251 10.455956 10.464173 32 H 5.612768 6.269330 6.959975 6.533215 5.690568 33 H 5.522088 6.127621 6.006306 4.885196 3.868532 34 H 1.082889 2.109502 3.402440 3.828517 3.433376 35 H 3.300785 2.195726 1.088200 2.160755 3.330642 36 H 3.478943 4.381298 4.359044 3.684839 2.728059 37 H 5.538026 6.326403 7.149658 7.561305 7.141935 38 H 7.236460 7.864342 8.396463 8.771421 8.475785 39 H 9.260488 9.713368 10.000857 10.371279 10.228818 40 H 8.305182 8.541831 8.202316 8.234406 8.265199 41 H 5.936242 6.332537 6.118769 6.072689 5.934915 42 H 4.305809 5.242892 5.254455 4.231880 2.933979 43 H 4.676038 5.872255 6.281389 5.510306 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888586 2.423264 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540168 1.475033 0.000000 26 C 6.097036 4.721659 3.024830 2.507393 1.400824 27 C 7.281680 5.973542 4.407833 3.778587 2.421882 28 C 7.448808 6.305959 5.209435 4.268416 2.793508 29 C 6.486404 5.516677 4.953252 3.764002 2.421447 30 C 5.125052 4.130575 3.771794 2.484877 1.400292 31 C 8.829906 7.726985 6.623701 5.706800 4.231904 32 H 6.320241 7.339374 9.052724 9.475932 10.908714 33 H 4.999364 6.450204 8.783448 8.595274 9.769691 34 H 2.968769 3.076156 4.279152 4.701690 6.052688 35 H 4.842953 5.244608 6.654036 6.265015 6.981933 36 H 1.085543 2.129426 4.483869 3.906913 4.937868 37 H 4.931124 3.482381 1.080023 2.211394 2.944257 38 H 6.291936 4.839902 2.725373 2.734149 2.161375 39 H 8.227247 6.869131 5.071575 4.655329 3.406622 40 H 6.949357 6.155323 5.896416 4.634550 3.406265 41 H 4.466909 3.730109 4.035695 2.673465 2.145540 42 H 2.752521 4.145135 6.480886 6.199309 7.341414 43 H 3.077333 4.102056 6.081190 6.113089 7.381772 26 27 28 29 30 26 C 0.000000 27 C 1.385675 0.000000 28 C 2.407871 1.399767 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414815 2.789964 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926402 13.249456 13.639052 12.769250 11.391983 33 H 11.046988 12.169936 12.157068 11.016388 9.767212 34 H 6.985969 8.266549 8.714523 7.997279 6.665188 35 H 8.114434 8.972938 8.842910 7.825256 6.828625 36 H 6.256494 7.319962 7.303536 6.217640 4.927866 37 H 2.914788 4.248419 5.283676 5.309355 4.310942 38 H 1.084729 2.133975 3.386432 3.873185 3.402564 39 H 2.149955 1.084135 2.154959 3.406239 3.874065 40 H 3.872799 3.406315 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599617 9.713041 9.737704 8.653268 7.387227 43 H 8.470745 9.682887 9.934942 9.031828 7.721322 31 32 33 34 35 31 C 0.000000 32 H 15.054206 0.000000 33 H 13.448142 4.165530 0.000000 34 H 10.112891 5.561747 6.092687 0.000000 35 H 9.972725 8.003851 6.997502 4.185577 0.000000 36 H 8.622622 6.889640 4.865419 3.979351 5.083156 37 H 6.626408 9.743015 9.761275 4.968419 7.445132 38 H 4.587855 11.772508 11.255792 6.877738 8.490643 39 H 2.672164 14.060671 13.148254 9.052577 9.897760 40 H 2.673248 13.250300 11.202859 8.612562 7.985868 41 H 4.602988 10.766463 8.885795 6.258129 6.131596 42 H 11.045203 5.193497 2.568675 4.792608 6.215873 43 H 11.294474 4.798092 3.534823 4.763703 7.283351 36 37 38 39 40 36 H 0.000000 37 H 5.557603 0.000000 38 H 6.605914 2.255495 0.000000 39 H 8.319488 4.703003 2.462460 0.000000 40 H 6.540959 6.331146 4.957395 4.298185 0.000000 41 H 4.124285 4.781617 4.293615 4.957497 2.485962 42 H 2.492202 7.489582 8.827457 10.680027 8.921641 43 H 3.227038 6.963879 8.499339 10.550155 9.473290 41 42 43 41 H 0.000000 42 H 6.571512 0.000000 43 H 7.097828 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256863 0.0636730 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7028196462 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000102 0.000063 -0.000042 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2341 1830. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2651 2475. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001817 0.000000203 -0.000000122 2 9 -0.000000678 -0.000001998 0.000000311 3 9 -0.000001679 0.000001265 -0.000000004 4 8 0.000000905 0.000000694 0.000000510 5 1 0.000001202 0.000000920 -0.000000967 6 7 -0.000000261 0.000001687 0.000000392 7 7 0.000000029 0.000001944 -0.000000215 8 7 -0.000000101 0.000001555 -0.000000669 9 7 0.000000314 -0.000000269 -0.000000139 10 7 -0.000000040 -0.000002209 0.000000256 11 6 0.000000028 0.000002097 -0.000000988 12 6 -0.000000784 0.000003714 -0.000000157 13 6 0.000000327 0.000002063 -0.000000109 14 6 0.000000342 0.000001177 -0.000000268 15 6 -0.000000907 0.000000141 0.000000093 16 6 0.000000140 -0.000000828 0.000000019 17 6 -0.000000820 -0.000000770 0.000000359 18 6 -0.000001853 -0.000001154 0.000000517 19 6 -0.000002368 -0.000000835 0.000000474 20 6 -0.000001046 0.000000932 -0.000000428 21 6 -0.000000108 0.000000684 -0.000000070 22 6 0.000000648 -0.000000049 -0.000000441 23 6 0.000001405 -0.000001150 0.000000619 24 6 0.000000622 -0.000000889 -0.000000101 25 6 0.000000607 -0.000001290 0.000000191 26 6 0.000001154 -0.000001489 0.000000504 27 6 0.000001174 -0.000002400 -0.000000249 28 6 0.000000298 -0.000001308 0.000000286 29 6 -0.000000369 -0.000001341 -0.000000177 30 6 -0.000000171 -0.000000463 0.000000309 31 6 -0.000000359 -0.000002121 0.000000620 32 1 0.000000583 0.000001869 -0.000000353 33 1 -0.000001310 0.000002874 -0.000000485 34 1 0.000000450 -0.000000714 0.000000106 35 1 -0.000002183 -0.000001497 0.000000487 36 1 -0.000000589 0.000001056 -0.000000184 37 1 0.000002154 -0.000001446 0.000000011 38 1 0.000001932 -0.000001702 0.000000084 39 1 0.000001524 -0.000002301 0.000000294 40 1 -0.000001135 -0.000000941 0.000000287 41 1 -0.000000836 -0.000000524 0.000000273 42 1 -0.000000486 0.000002290 -0.000000433 43 1 0.000000427 0.000002525 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003714 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000748 RMS 0.000000190 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= -3.05D-11 DEPred=-5.96D-11 R= 5.11D-01 Trust test= 5.11D-01 RLast= 2.29D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00152 0.00243 0.00590 0.01048 0.01099 Eigenvalues --- 0.01389 0.01459 0.01546 0.01755 0.01793 Eigenvalues --- 0.01803 0.01883 0.01895 0.02040 0.02083 Eigenvalues --- 0.02096 0.02145 0.02150 0.02181 0.02186 Eigenvalues --- 0.02203 0.02207 0.02216 0.02354 0.02393 Eigenvalues --- 0.02429 0.02506 0.02528 0.02581 0.02632 Eigenvalues --- 0.02982 0.03338 0.04490 0.05187 0.05553 Eigenvalues --- 0.05848 0.06133 0.06191 0.07230 0.07572 Eigenvalues --- 0.08412 0.08825 0.09184 0.11027 0.12920 Eigenvalues --- 0.13029 0.14890 0.15754 0.15932 0.15948 Eigenvalues --- 0.15991 0.16000 0.16007 0.16016 0.16114 Eigenvalues --- 0.16392 0.17432 0.17750 0.20413 0.21203 Eigenvalues --- 0.21982 0.22238 0.22752 0.22940 0.23568 Eigenvalues --- 0.23722 0.23963 0.24330 0.24576 0.24842 Eigenvalues --- 0.25010 0.25241 0.25875 0.26091 0.28392 Eigenvalues --- 0.29698 0.29881 0.31037 0.31857 0.32980 Eigenvalues --- 0.33378 0.33904 0.34310 0.34539 0.34936 Eigenvalues --- 0.35013 0.35165 0.35220 0.35313 0.35376 Eigenvalues --- 0.35434 0.35477 0.35639 0.35674 0.35884 Eigenvalues --- 0.35957 0.36097 0.37468 0.40065 0.42014 Eigenvalues --- 0.42486 0.43926 0.45742 0.46106 0.46353 Eigenvalues --- 0.46899 0.47734 0.48298 0.49081 0.49437 Eigenvalues --- 0.50702 0.51719 0.51995 0.52464 0.54065 Eigenvalues --- 0.55330 0.55620 0.57321 0.58736 0.61223 Eigenvalues --- 0.64408 0.67447 1.29663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.43457158D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56720 0.43280 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 -0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 0.00000 -0.00000 2.49523 R9 2.55231 0.00000 -0.00000 0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 -0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 0.00000 2.74789 R13 2.45654 -0.00000 -0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 -0.00000 -0.00000 0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 -0.00000 0.00000 0.00000 2.04145 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86562 R19 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 R20 2.06683 -0.00000 -0.00000 0.00000 -0.00000 2.06683 R21 2.93680 -0.00000 0.00000 -0.00000 -0.00000 2.93680 R22 2.78272 -0.00000 -0.00000 0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 -0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 0.00000 -0.00000 0.00000 0.00000 2.78774 R25 2.97502 -0.00000 -0.00000 0.00000 0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 -0.00000 0.00000 0.00000 2.04636 R28 2.75239 -0.00000 0.00000 -0.00000 -0.00000 2.75239 R29 2.53603 -0.00000 -0.00000 -0.00000 -0.00000 2.53603 R30 2.05640 0.00000 -0.00000 0.00000 0.00000 2.05640 R31 2.51117 -0.00000 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0.00089 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-5.037835D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584633 5.330261 7.265213 2 9 0 -1.125418 7.963618 3.821173 3 9 0 3.877694 9.621068 3.833798 4 8 0 3.100398 5.639153 4.899519 5 1 0 3.273709 5.388917 3.970164 6 7 0 5.295540 7.402840 0.961024 7 7 0 4.412924 6.002080 2.487253 8 7 0 4.967172 7.072509 3.096501 9 7 0 2.037907 7.548867 8.475191 10 7 0 -0.336766 9.378602 15.477762 11 6 0 4.632064 6.248113 1.207826 12 6 0 5.484342 7.896171 2.171185 13 6 0 4.926703 7.188480 4.545422 14 6 0 3.519858 6.944333 5.056016 15 6 0 2.407625 8.020050 4.911252 16 6 0 1.048154 7.531966 4.566370 17 6 0 0.103972 8.391316 4.139949 18 6 0 0.340250 9.823135 4.264289 19 6 0 1.629358 10.190998 4.202156 20 6 0 2.656438 9.360466 4.347680 21 6 0 3.044759 7.597299 6.287410 22 6 0 2.261839 6.935275 7.351265 23 6 0 0.958178 5.544110 8.847039 24 6 0 1.299527 6.773130 9.341387 25 6 0 0.947521 7.316333 10.666809 26 6 0 0.338312 6.517534 11.643072 27 6 0 0.004298 7.043586 12.880730 28 6 0 0.282841 8.386616 13.160076 29 6 0 0.896452 9.193123 12.196010 30 6 0 1.225059 8.657203 10.959824 31 6 0 -0.060383 8.936570 14.444106 32 1 0 4.301090 5.570753 0.434203 33 1 0 5.970471 8.827035 2.424540 34 1 0 0.817724 6.479335 4.673700 35 1 0 -0.478078 10.458542 4.597121 36 1 0 3.667876 8.390631 6.688347 37 1 0 0.377317 4.763373 9.315545 38 1 0 0.129515 5.472181 11.442380 39 1 0 -0.466222 6.422532 13.634556 40 1 0 1.110458 10.232187 12.420059 41 1 0 1.700327 9.271531 10.204389 42 1 0 5.298525 8.173810 4.816167 43 1 0 5.571037 6.420366 4.982518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112764 0.000000 3 F 5.953466 5.270524 0.000000 4 O 2.826564 4.942012 4.194710 0.000000 5 H 3.703209 5.099373 4.277206 0.977934 0.000000 6 N 7.603236 7.051498 3.896620 4.841589 4.147121 7 N 5.592805 6.024965 3.898298 2.770102 1.967944 8 N 5.644037 6.199909 2.868051 2.964832 2.542752 9 N 2.567434 5.642564 5.405679 4.190623 5.146635 10 N 9.355576 11.768611 12.385571 11.734428 12.703461 11 C 6.842603 6.551423 4.340694 4.042948 3.195913 12 C 6.909467 6.812924 2.884591 4.268621 3.795990 13 C 4.692511 6.144391 2.743048 2.420989 2.510325 14 C 3.351250 4.913489 2.964249 1.379831 1.912847 15 C 3.667889 3.697817 2.425957 2.479665 2.925510 16 C 3.524069 2.337960 3.592674 2.811660 3.146619 17 C 4.618407 1.340128 3.980828 4.138829 4.369263 18 C 5.544362 2.408804 3.569266 5.052488 5.324846 19 C 5.745527 3.563027 2.348515 4.834208 5.081111 20 C 5.089530 4.065812 1.350354 3.788113 4.036923 21 C 2.868366 4.858692 3.287801 2.400765 3.209204 22 C 1.744156 4.999255 4.711374 2.897269 3.853173 23 C 1.714746 5.954386 7.090680 4.492333 5.400896 24 C 2.544338 6.145761 6.715000 4.925366 5.887569 25 C 3.990144 7.181837 7.783814 6.380395 7.346505 26 C 4.704104 8.088002 9.118329 7.340040 8.292397 27 C 6.080048 9.175963 10.173180 8.675137 9.634582 28 C 6.766490 9.453953 10.071063 9.150081 10.118595 29 C 6.301433 8.702731 8.888056 8.409926 9.369518 30 C 4.984776 7.547592 7.664578 7.025156 7.983358 31 C 8.200491 10.720431 11.338238 10.581240 11.550128 32 H 7.355248 6.829668 5.304862 4.624434 3.686679 33 H 7.409124 7.283387 2.645036 4.952316 4.634883 34 H 2.936743 2.589536 4.465348 2.442847 2.777740 35 H 6.137814 2.691801 4.500752 6.010278 6.337987 36 H 3.746804 5.601669 3.115518 3.330551 4.068682 37 H 2.445985 6.533598 8.117844 5.261506 6.111750 38 H 4.425634 8.115720 9.442067 7.187701 8.107213 39 H 6.779941 9.955499 11.187274 9.467594 10.414217 40 H 7.129248 9.169863 9.041844 9.034066 9.976856 41 H 4.917901 7.102177 6.741478 6.579970 7.511043 42 H 5.279829 6.503940 2.253523 3.356069 3.545593 43 H 4.721275 6.969424 3.798877 2.592536 2.714123 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191227 6.624851 6.143111 0.000000 10 N 15.695928 14.237759 13.665484 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825357 15.431147 12 C 1.320421 2.198957 1.342420 7.192984 14.599585 13 C 3.609695 2.430550 1.454118 4.890614 12.329509 14 C 4.486895 2.878185 2.439435 3.775235 11.375940 15 C 4.932068 3.737539 3.277565 3.613913 11.001294 16 C 5.572744 4.240867 4.210738 4.032218 11.152872 17 C 6.167253 5.196818 5.145750 4.821219 11.389249 18 C 6.428396 5.860460 5.508001 5.077996 11.242684 19 C 5.632020 5.313771 4.699835 5.040496 11.474533 20 C 4.718750 4.221989 3.484206 4.549815 11.525550 21 C 5.785690 4.342555 3.762044 2.408835 9.953408 22 C 7.089226 5.399688 5.043875 1.299943 8.874827 23 C 9.190039 7.252026 7.174728 2.307192 7.768313 24 C 9.305650 7.567490 7.248438 1.377413 6.864477 25 C 10.635554 8.980056 8.574766 2.458902 5.389584 26 C 11.809489 10.034799 9.735411 3.740019 4.831799 27 C 13.046290 11.337772 10.970966 4.878489 3.509017 28 C 13.225424 11.689857 11.177897 5.072497 2.596077 29 C 12.197622 10.807788 10.191606 4.225043 3.510716 30 C 10.868221 9.433802 8.851357 2.839460 4.834406 31 C 14.588753 13.099162 12.550664 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584429 16.196237 33 H 2.150754 3.226493 2.129907 7.328653 14.507656 34 H 5.889623 4.234830 4.478541 4.133289 11.245726 35 H 7.476174 6.945034 6.585425 5.462218 10.935016 36 H 6.035499 4.889730 4.040665 2.560894 9.709122 37 H 10.047573 8.027833 8.066932 3.350035 7.731958 38 H 11.843736 9.940960 9.778429 4.093751 5.635766 39 H 13.956264 12.175599 11.874125 5.844513 3.486046 40 H 12.523162 11.289851 10.572916 4.860284 3.488927 41 H 10.092440 8.809181 8.125887 2.464073 5.654173 42 H 3.931479 3.305229 2.068795 4.940713 12.119308 43 H 4.148924 2.782542 2.084948 5.094633 12.401751 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480036 2.539447 0.000000 14 C 4.065746 3.617656 1.516418 0.000000 15 C 4.669395 4.121832 2.677889 1.554086 0.000000 16 C 5.076663 5.054633 3.893785 2.587351 1.485036 17 C 5.804677 5.750615 4.986978 3.821153 2.457552 18 C 6.367292 5.878431 5.296791 4.361678 2.818460 19 C 5.790388 4.924629 4.472743 3.852778 2.412785 20 C 4.842368 3.857244 3.148132 2.661754 1.475208 21 C 5.490174 4.794183 2.596799 1.472554 1.574315 22 C 6.620574 6.175846 3.877933 2.617415 2.674257 23 C 8.505918 8.401510 6.079231 4.784840 4.870482 24 C 8.805468 8.377690 6.027453 4.829450 4.733791 25 C 10.207317 9.648553 7.302164 6.183551 5.979427 26 C 11.287306 10.867332 8.478215 7.327599 7.201181 27 C 12.581959 12.060354 9.681344 8.578763 8.381053 28 C 12.897489 12.167657 9.859678 8.845013 8.525971 29 C 11.973641 11.100808 8.876543 7.932139 7.531762 30 C 10.607208 9.795960 7.550090 6.561629 6.195938 31 C 14.298461 13.507442 11.220998 10.243211 9.889711 32 H 1.080210 3.134447 4.462124 4.884486 5.443183 33 H 3.150011 1.080287 2.876188 4.058908 4.419144 34 H 5.158967 5.481544 4.171696 2.768378 2.226661 35 H 7.438318 6.928301 6.317249 5.342634 3.791069 36 H 5.962898 4.893750 2.760786 2.185908 2.209894 37 H 9.275907 9.324055 7.023684 5.725011 5.841737 38 H 11.208083 10.977474 8.574772 7.378842 7.371367 39 H 13.433040 12.999603 10.596352 9.473778 9.322397 40 H 12.409220 11.385396 9.264869 8.416908 7.934632 41 H 9.933493 8.985696 6.839043 5.935679 5.484867 42 H 4.143984 2.665997 1.087397 2.175499 2.896547 43 H 3.893539 3.176336 1.093718 2.118320 3.545595 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746070 2.359984 1.342007 0.000000 20 C 2.444957 2.738154 2.363417 1.328854 0.000000 21 C 2.636793 3.726966 4.044964 3.616478 2.649925 22 C 3.095919 4.133884 4.643454 4.573473 3.880565 23 C 4.720571 5.567131 6.300277 6.604467 6.139453 24 C 4.841467 5.576991 5.999972 6.180801 5.785553 25 C 6.105078 6.668363 6.902543 7.107766 6.857861 26 C 7.184196 7.737108 8.085385 8.398117 8.165704 27 C 8.393852 8.844636 9.059902 9.373616 9.231182 28 C 8.669944 9.021902 9.011211 9.236516 9.178271 29 C 7.809857 8.134559 7.976119 8.089166 8.044988 30 C 6.494129 6.916519 6.853647 6.941330 6.801755 31 C 10.038498 10.319883 10.226201 10.455924 10.464159 32 H 5.612731 6.269284 6.959926 6.533169 5.690529 33 H 5.522124 6.127666 6.006354 4.885241 3.868571 34 H 1.082889 2.109502 3.402440 3.828517 3.433377 35 H 3.300785 2.195727 1.088200 2.160755 3.330642 36 H 3.478942 4.381295 4.359039 3.684837 2.728060 37 H 5.538032 6.326412 7.149669 7.561314 7.141943 38 H 7.236444 7.864318 8.396440 8.771408 8.475781 39 H 9.260463 9.713331 10.000820 10.371256 10.228808 40 H 8.305150 8.541783 8.202264 8.234372 8.265183 41 H 5.936217 6.332500 6.118731 6.072664 5.934904 42 H 4.305812 5.242896 5.254458 4.231884 2.933983 43 H 4.676035 5.872254 6.281387 5.510306 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097038 4.721660 3.024829 2.507393 1.400824 27 C 7.281681 5.973543 4.407832 3.778587 2.421881 28 C 7.448809 6.305959 5.209434 4.268416 2.793508 29 C 6.486404 5.516676 4.953253 3.764002 2.421447 30 C 5.125052 4.130575 3.771794 2.484878 1.400292 31 C 8.829907 7.726985 6.623701 5.706801 4.231904 32 H 6.320228 7.339360 9.052711 9.475918 10.908698 33 H 4.999381 6.450219 8.783461 8.595291 9.769711 34 H 2.968768 3.076151 4.279151 4.701675 6.052666 35 H 4.842950 5.244604 6.654042 6.264998 6.981899 36 H 1.085543 2.129428 4.483871 3.906918 4.937874 37 H 4.931125 3.482381 1.080023 2.211394 2.944258 38 H 6.291939 4.839904 2.725372 2.734149 2.161375 39 H 8.227249 6.869132 5.071574 4.655329 3.406622 40 H 6.949356 6.155322 5.896417 4.634550 3.406265 41 H 4.466909 3.730108 4.035696 2.673466 2.145541 42 H 2.752523 4.145136 6.480885 6.199315 7.341424 43 H 3.077336 4.102058 6.081186 6.113099 7.381790 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789964 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926389 13.249442 13.639035 12.769230 11.391964 33 H 11.047007 12.169956 12.157091 11.016412 9.767234 34 H 6.985946 8.266522 8.714494 7.997249 6.665162 35 H 8.114399 8.972892 8.842854 7.825198 6.828579 36 H 6.256500 7.319969 7.303544 6.217647 4.927872 37 H 2.914787 4.248419 5.283676 5.309357 4.310944 38 H 1.084729 2.133974 3.386432 3.873185 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599628 9.713055 9.737720 8.653284 7.387240 43 H 8.470764 9.682910 9.934969 9.031854 7.721344 31 32 33 34 35 31 C 0.000000 32 H 15.054188 0.000000 33 H 13.448166 4.165531 0.000000 34 H 10.112859 5.561718 6.092719 0.000000 35 H 9.972662 8.003801 6.997550 4.185577 0.000000 36 H 8.622631 6.889630 4.865434 3.979350 5.083150 37 H 6.626409 9.743003 9.761285 4.968422 7.445145 38 H 4.587855 11.772498 11.255810 6.877719 8.490615 39 H 2.672164 14.060658 13.148274 9.052551 9.897714 40 H 2.673249 13.250278 11.202883 8.612530 7.985803 41 H 4.602988 10.766441 8.885818 6.258104 6.131549 42 H 11.045221 5.193495 2.568676 4.792611 6.215876 43 H 11.294504 4.798102 3.534807 4.763700 7.283350 36 37 38 39 40 36 H 0.000000 37 H 5.557603 0.000000 38 H 6.605920 2.255491 0.000000 39 H 8.319495 4.703001 2.462459 0.000000 40 H 6.540966 6.331148 4.957395 4.298185 0.000000 41 H 4.124291 4.781620 4.293615 4.957497 2.485961 42 H 2.492205 7.489578 8.827467 10.680041 8.921659 43 H 3.227045 6.963870 8.499355 10.550178 9.473319 41 42 43 41 H 0.000000 42 H 6.571526 0.000000 43 H 7.097849 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256878 0.0636731 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7040912939 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000039 -0.000022 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2533. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2852 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2533. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3134 1137. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001640 -0.000000177 -0.000000124 2 9 -0.000000708 -0.000002030 0.000000339 3 9 -0.000001839 0.000001259 0.000000008 4 8 0.000000997 0.000000662 0.000000135 5 1 0.000001141 0.000001013 -0.000000535 6 7 -0.000000609 0.000002172 -0.000000210 7 7 0.000000532 0.000001906 -0.000000251 8 7 -0.000000116 0.000001949 -0.000000543 9 7 0.000000257 -0.000000166 0.000000042 10 7 -0.000000126 -0.000002249 0.000000397 11 6 0.000000285 0.000002178 -0.000000821 12 6 -0.000000785 0.000002862 -0.000000197 13 6 0.000000085 0.000002033 -0.000000231 14 6 0.000000380 0.000001270 -0.000000264 15 6 -0.000000832 -0.000000038 0.000000074 16 6 -0.000000109 -0.000000641 0.000000096 17 6 -0.000000698 -0.000001053 0.000000389 18 6 -0.000002091 -0.000001002 0.000000355 19 6 -0.000002277 -0.000000507 0.000000362 20 6 -0.000000793 0.000000743 -0.000000068 21 6 -0.000000161 0.000000716 -0.000000094 22 6 0.000000469 -0.000000058 -0.000000235 23 6 0.000001345 -0.000001046 0.000000205 24 6 0.000000956 -0.000000747 -0.000000038 25 6 0.000000572 -0.000001126 0.000000146 26 6 0.000001225 -0.000001609 0.000000389 27 6 0.000001082 -0.000001935 0.000000094 28 6 0.000000233 -0.000001487 0.000000332 29 6 -0.000000479 -0.000001320 0.000000199 30 6 -0.000000287 -0.000000616 0.000000243 31 6 -0.000000104 -0.000002146 0.000000175 32 1 0.000000641 0.000001874 -0.000000324 33 1 -0.000001360 0.000002826 -0.000000422 34 1 0.000000497 -0.000000684 0.000000091 35 1 -0.000002123 -0.000001580 0.000000505 36 1 -0.000000547 0.000000987 -0.000000186 37 1 0.000002130 -0.000001396 0.000000006 38 1 0.000001985 -0.000001701 0.000000080 39 1 0.000001582 -0.000002258 0.000000222 40 1 -0.000001135 -0.000001069 0.000000262 41 1 -0.000000775 -0.000000536 0.000000214 42 1 -0.000000604 0.000002248 -0.000000388 43 1 0.000000526 0.000002477 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002862 RMS 0.000001100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000079 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= -5.46D-12 DEPred=-5.04D-11 R= 1.08D-01 Trust test= 1.08D-01 RLast= 1.01D-04 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00103 0.00219 0.00596 0.01046 0.01114 Eigenvalues --- 0.01370 0.01457 0.01551 0.01751 0.01790 Eigenvalues --- 0.01813 0.01884 0.01894 0.02043 0.02086 Eigenvalues --- 0.02098 0.02146 0.02148 0.02179 0.02184 Eigenvalues --- 0.02205 0.02210 0.02216 0.02354 0.02404 Eigenvalues --- 0.02467 0.02511 0.02527 0.02584 0.02627 Eigenvalues --- 0.02978 0.03323 0.04552 0.05322 0.05586 Eigenvalues --- 0.05884 0.06112 0.06222 0.07263 0.07585 Eigenvalues --- 0.08396 0.08962 0.09185 0.11023 0.12893 Eigenvalues --- 0.13031 0.14762 0.15762 0.15921 0.15963 Eigenvalues --- 0.15992 0.16000 0.16007 0.16035 0.16119 Eigenvalues --- 0.16432 0.17698 0.17816 0.20381 0.21122 Eigenvalues --- 0.21983 0.22209 0.22791 0.22923 0.23658 Eigenvalues --- 0.23747 0.24019 0.24310 0.24672 0.24873 Eigenvalues --- 0.25005 0.25341 0.25932 0.26093 0.28331 Eigenvalues --- 0.29440 0.29815 0.31409 0.31748 0.32934 Eigenvalues --- 0.33080 0.33484 0.34371 0.34540 0.34931 Eigenvalues --- 0.34977 0.35151 0.35213 0.35309 0.35375 Eigenvalues --- 0.35428 0.35456 0.35596 0.35676 0.35886 Eigenvalues --- 0.35976 0.36053 0.37500 0.40555 0.42102 Eigenvalues --- 0.42484 0.43864 0.45746 0.46123 0.46474 Eigenvalues --- 0.47112 0.47804 0.48271 0.49160 0.49693 Eigenvalues --- 0.50773 0.51688 0.52024 0.52895 0.54095 Eigenvalues --- 0.55203 0.56629 0.57903 0.58949 0.62777 Eigenvalues --- 0.64630 0.67811 1.29689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.04009857D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58202 0.41798 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 0.00000 3.29598 R2 3.24040 0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 -0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 2.45654 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0.00089 0.00000 -0.00000 0.00000 0.00000 0.00089 D110 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D111 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 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 0.000015 0.000004 NO Predicted change in Energy=-1.374792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584622 5.330265 7.265208 2 9 0 -1.125418 7.963633 3.821171 3 9 0 3.877699 9.621067 3.833799 4 8 0 3.100392 5.639153 4.899518 5 1 0 3.273704 5.388917 3.970163 6 7 0 5.295547 7.402833 0.961027 7 7 0 4.412926 6.002075 2.487254 8 7 0 4.967172 7.072505 3.096502 9 7 0 2.037904 7.548867 8.475190 10 7 0 -0.336758 9.378597 15.477766 11 6 0 4.632069 6.248107 1.207827 12 6 0 5.484345 7.896165 2.171188 13 6 0 4.926702 7.188475 4.545424 14 6 0 3.519856 6.944333 5.056015 15 6 0 2.407626 8.020050 4.911249 16 6 0 1.048154 7.531971 4.566364 17 6 0 0.103974 8.391325 4.139948 18 6 0 0.340256 9.823143 4.264294 19 6 0 1.629365 10.191004 4.202161 20 6 0 2.656442 9.360468 4.347681 21 6 0 3.044755 7.597299 6.287408 22 6 0 2.261833 6.935276 7.351262 23 6 0 0.958167 5.544114 8.847035 24 6 0 1.299521 6.773132 9.341385 25 6 0 0.947519 7.316334 10.666808 26 6 0 0.338334 6.517527 11.643081 27 6 0 0.004323 7.043577 12.880740 28 6 0 0.282842 8.386614 13.160077 29 6 0 0.896429 9.193129 12.196002 30 6 0 1.225035 8.657210 10.959815 31 6 0 -0.060378 8.936566 14.444109 32 1 0 4.301099 5.570745 0.434204 33 1 0 5.970474 8.827030 2.424543 34 1 0 0.817721 6.479341 4.673690 35 1 0 -0.478069 10.458552 4.597130 36 1 0 3.667873 8.390631 6.688347 37 1 0 0.377303 4.763378 9.315541 38 1 0 0.129557 5.472168 11.442395 39 1 0 -0.466177 6.422518 13.634573 40 1 0 1.110417 10.232198 12.420045 41 1 0 1.700283 9.271543 10.204372 42 1 0 5.298526 8.173805 4.816169 43 1 0 5.571034 6.420360 4.982521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112762 0.000000 3 F 5.953466 5.270524 0.000000 4 O 2.826564 4.942015 4.194711 0.000000 5 H 3.703209 5.099376 4.277207 0.977934 0.000000 6 N 7.603236 7.051504 3.896623 4.841589 4.147120 7 N 5.592806 6.024973 3.898302 2.770103 1.967945 8 N 5.644037 6.199912 2.868053 2.964832 2.542752 9 N 2.567434 5.642564 5.405679 4.190623 5.146635 10 N 9.355576 11.768616 12.385572 11.734427 12.703460 11 C 6.842604 6.551431 4.340699 4.042949 3.195914 12 C 6.909467 6.812926 2.884593 4.268620 3.795990 13 C 4.692512 6.144393 2.743050 2.420989 2.510326 14 C 3.351251 4.913490 2.964249 1.379831 1.912847 15 C 3.667888 3.697817 2.425957 2.479664 2.925508 16 C 3.524070 2.337960 3.592673 2.811660 3.146619 17 C 4.618405 1.340128 3.980828 4.138831 4.369265 18 C 5.544357 2.408804 3.569266 5.052488 5.324847 19 C 5.745523 3.563027 2.348515 4.834208 5.081113 20 C 5.089529 4.065812 1.350353 3.788113 4.036924 21 C 2.868366 4.858691 3.287801 2.400764 3.209204 22 C 1.744156 4.999253 4.711374 2.897269 3.853173 23 C 1.714746 5.954386 7.090681 4.492333 5.400896 24 C 2.544338 6.145762 6.715001 4.925365 5.887569 25 C 3.990144 7.181839 7.783814 6.380395 7.346504 26 C 4.704104 8.088020 9.118330 7.340037 8.292395 27 C 6.080048 9.175980 10.173182 8.675135 9.634580 28 C 6.766489 9.453956 10.071064 9.150080 10.118595 29 C 6.301433 8.702719 8.888056 8.409927 9.369519 30 C 4.984775 7.547577 7.664578 7.025157 7.983359 31 C 8.200491 10.720435 11.338239 10.581239 11.550128 32 H 7.355250 6.829680 5.304868 4.624435 3.686680 33 H 7.409123 7.283385 2.645034 4.952315 4.634882 34 H 2.936746 2.589537 4.465347 2.442847 2.777738 35 H 6.137806 2.691802 4.500752 6.010277 6.337988 36 H 3.746804 5.601666 3.115517 3.330551 4.068682 37 H 2.445985 6.533598 8.117845 5.261507 6.111751 38 H 4.425634 8.115751 9.442069 7.187697 8.107209 39 H 6.779941 9.955526 11.187276 9.467590 10.414214 40 H 7.129247 9.169841 9.041844 9.034068 9.976857 41 H 4.917900 7.102146 6.741477 6.579973 7.511045 42 H 5.279830 6.503941 2.253524 3.356069 3.545593 43 H 4.721277 6.969425 3.798878 2.592536 2.714123 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191228 6.624852 6.143111 0.000000 10 N 15.695929 14.237759 13.665483 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825358 15.431149 12 C 1.320421 2.198958 1.342420 7.192984 14.599584 13 C 3.609695 2.430550 1.454118 4.890613 12.329507 14 C 4.486895 2.878186 2.439435 3.775235 11.375939 15 C 4.932068 3.737540 3.277564 3.613915 11.001298 16 C 5.572744 4.240869 4.210737 4.032221 11.152878 17 C 6.167259 5.196824 5.145752 4.821218 11.389253 18 C 6.428404 5.860467 5.508003 5.077990 11.242683 19 C 5.632028 5.313778 4.699838 5.040493 11.474533 20 C 4.718753 4.221993 3.484207 4.549815 11.525553 21 C 5.785691 4.342557 3.762044 2.408834 9.953408 22 C 7.089227 5.399689 5.043875 1.299943 8.874827 23 C 9.190039 7.252027 7.174728 2.307192 7.768313 24 C 9.305651 7.567491 7.248437 1.377413 6.864476 25 C 10.635554 8.980057 8.574765 2.458902 5.389584 26 C 11.809488 10.034797 9.735407 3.740018 4.831799 27 C 13.046290 11.337771 10.970962 4.878488 3.509017 28 C 13.225425 11.689857 11.177896 5.072497 2.596077 29 C 12.197625 10.807791 10.191609 4.225045 3.510715 30 C 10.868224 9.433805 8.851360 2.839461 4.834405 31 C 14.588755 13.099162 12.550664 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584432 16.196240 33 H 2.150754 3.226493 2.129907 7.328652 14.507654 34 H 5.889620 4.234830 4.478539 4.133296 11.245735 35 H 7.476182 6.945041 6.585427 5.462209 10.935013 36 H 6.035500 4.889732 4.040666 2.560893 9.709121 37 H 10.047574 8.027834 8.066933 3.350035 7.731956 38 H 11.843732 9.940955 9.778421 4.093748 5.635766 39 H 13.956262 12.175596 11.874119 5.844512 3.486046 40 H 12.523167 11.289855 10.572921 4.860286 3.488926 41 H 10.092444 8.809186 8.125894 2.464076 5.654173 42 H 3.931479 3.305230 2.068795 4.940713 12.119307 43 H 4.148923 2.782540 2.084948 5.094632 12.401747 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480036 2.539446 0.000000 14 C 4.065747 3.617655 1.516418 0.000000 15 C 4.669397 4.121830 2.677889 1.554085 0.000000 16 C 5.076665 5.054632 3.893785 2.587352 1.485036 17 C 5.804685 5.750616 4.986979 3.821154 2.457552 18 C 6.367302 5.878434 5.296791 4.361677 2.818459 19 C 5.790398 4.924633 4.472744 3.852777 2.412785 20 C 4.842373 3.857245 3.148132 2.661753 1.475208 21 C 5.490176 4.794183 2.596800 1.472554 1.574315 22 C 6.620575 6.175845 3.877933 2.617415 2.674258 23 C 8.505919 8.401510 6.079231 4.784840 4.870483 24 C 8.805469 8.377689 6.027453 4.829450 4.733794 25 C 10.207318 9.648552 7.302163 6.183551 5.979431 26 C 11.287305 10.867328 8.478209 7.327597 7.201188 27 C 12.581959 12.060351 9.681338 8.578761 8.381059 28 C 12.897491 12.167656 9.859676 8.845013 8.525974 29 C 11.973644 11.100810 8.876547 7.932141 7.531763 30 C 10.607211 9.795962 7.550095 6.561631 6.195938 31 C 14.298462 13.507441 11.220996 10.243211 9.889715 32 H 1.080210 3.134448 4.462125 4.884488 5.443185 33 H 3.150011 1.080287 2.876188 4.058907 4.419141 34 H 5.158966 5.481541 4.171696 2.768379 2.226661 35 H 7.438329 6.928305 6.317248 5.342632 3.791068 36 H 5.962900 4.893750 2.760787 2.185908 2.209894 37 H 9.275908 9.324056 7.023684 5.725012 5.841739 38 H 11.208081 10.977468 8.574760 7.378837 7.371375 39 H 13.433039 12.999598 10.596342 9.473775 9.322405 40 H 12.409224 11.385401 9.264876 8.416911 7.934631 41 H 9.933497 8.985702 6.839053 5.935683 5.484863 42 H 4.143985 2.665996 1.087397 2.175499 2.896548 43 H 3.893538 3.176336 1.093718 2.118320 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746071 2.359985 1.342007 0.000000 20 C 2.444957 2.738153 2.363417 1.328854 0.000000 21 C 2.636793 3.726964 4.044959 3.616475 2.649924 22 C 3.095920 4.133882 4.643448 4.573469 3.880564 23 C 4.720574 5.567130 6.300272 6.604464 6.139453 24 C 4.841471 5.576991 5.999968 6.180798 5.785553 25 C 6.105083 6.668364 6.902539 7.107764 6.857862 26 C 7.184209 7.737122 8.085394 8.398124 8.165709 27 C 8.393864 8.844649 9.059911 9.373622 9.231187 28 C 8.669949 9.021904 9.011208 9.236515 9.178273 29 C 7.809855 8.134549 7.976104 8.089156 8.044985 30 C 6.494125 6.916506 6.853629 6.941318 6.801751 31 C 10.038504 10.319886 10.226200 10.455924 10.464161 32 H 5.612736 6.269295 6.959939 6.533181 5.690536 33 H 5.522120 6.127664 6.006353 4.885241 3.868568 34 H 1.082889 2.109502 3.402439 3.828517 3.433376 35 H 3.300784 2.195727 1.088200 2.160754 3.330642 36 H 3.478942 4.381291 4.359032 3.684831 2.728057 37 H 5.538034 6.326411 7.149664 7.561311 7.141942 38 H 7.236464 7.864342 8.396459 8.771421 8.475789 39 H 9.260480 9.713351 10.000836 10.371267 10.228816 40 H 8.305143 8.541765 8.202240 8.234356 8.265178 41 H 5.936204 6.332475 6.118699 6.072642 5.934895 42 H 4.305813 5.242896 5.254458 4.231884 2.933983 43 H 4.676036 5.872255 6.281387 5.510306 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097036 4.721659 3.024830 2.507393 1.400824 27 C 7.281680 5.973542 4.407832 3.778587 2.421881 28 C 7.448809 6.305959 5.209434 4.268416 2.793508 29 C 6.486406 5.516677 4.953251 3.764002 2.421447 30 C 5.125054 4.130576 3.771793 2.484877 1.400292 31 C 8.829907 7.726985 6.623700 5.706800 4.231904 32 H 6.320231 7.339363 9.052714 9.475920 10.908701 33 H 4.999380 6.450218 8.783460 8.595289 9.769709 34 H 2.968771 3.076155 4.279157 4.701682 6.052674 35 H 4.842943 5.244595 6.654034 6.264990 6.981892 36 H 1.085543 2.129428 4.483871 3.906917 4.937873 37 H 4.931125 3.482382 1.080023 2.211394 2.944258 38 H 6.291935 4.839902 2.725374 2.734148 2.161375 39 H 8.227247 6.869130 5.071574 4.655329 3.406622 40 H 6.949359 6.155324 5.896415 4.634550 3.406265 41 H 4.466912 3.730110 4.035694 2.673466 2.145541 42 H 2.752524 4.145137 6.480886 6.199315 7.341424 43 H 3.077336 4.102059 6.081185 6.113098 7.381787 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789964 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926391 13.249444 13.639038 12.769234 11.391967 33 H 11.047002 12.169952 12.157089 11.016414 9.767236 34 H 6.985963 8.266538 8.714502 7.997250 6.665162 35 H 8.114408 8.972900 8.842849 7.825176 6.828554 36 H 6.256495 7.319965 7.303543 6.217650 4.927876 37 H 2.914790 4.248420 5.283675 5.309354 4.310941 38 H 1.084729 2.133974 3.386432 3.873185 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599622 9.713049 9.737719 8.653290 7.387246 43 H 8.470752 9.682899 9.934966 9.031860 7.721350 31 32 33 34 35 31 C 0.000000 32 H 15.054191 0.000000 33 H 13.448165 4.165531 0.000000 34 H 10.112868 5.561718 6.092715 0.000000 35 H 9.972657 8.003815 6.997550 4.185577 0.000000 36 H 8.622630 6.889632 4.865433 3.979351 5.083140 37 H 6.626407 9.743005 9.761285 4.968428 7.445137 38 H 4.587855 11.772499 11.255801 6.877742 8.490635 39 H 2.672164 14.060661 13.148268 9.052571 9.897731 40 H 2.673249 13.250282 11.202889 8.612527 7.985769 41 H 4.602988 10.766445 8.885824 6.258095 6.131507 42 H 11.045220 5.193496 2.568675 4.792612 6.215875 43 H 11.294500 4.798100 3.534808 4.763700 7.283348 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605912 2.255498 0.000000 39 H 8.319489 4.703004 2.462460 0.000000 40 H 6.540972 6.331145 4.957396 4.298185 0.000000 41 H 4.124300 4.781616 4.293615 4.957497 2.485961 42 H 2.492207 7.489580 8.827455 10.680031 8.921669 43 H 3.227047 6.963871 8.499336 10.550163 9.473330 41 42 43 41 H 0.000000 42 H 6.571539 0.000000 43 H 7.097865 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256876 0.0636731 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7039763004 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000025 0.000017 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3222 1108. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 3021 2934. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001639 -0.000000234 -0.000000125 2 9 -0.000000558 -0.000001988 0.000000397 3 9 -0.000001691 0.000001251 -0.000000091 4 8 0.000001003 0.000000722 0.000000110 5 1 0.000001165 0.000001012 -0.000000513 6 7 -0.000000543 0.000002346 -0.000000332 7 7 0.000000470 0.000001958 -0.000000154 8 7 -0.000000184 0.000001731 -0.000000648 9 7 0.000000197 -0.000000053 0.000000096 10 7 -0.000000197 -0.000002207 0.000000434 11 6 0.000000357 0.000002337 -0.000000511 12 6 -0.000000769 0.000002719 -0.000000403 13 6 0.000000064 0.000002007 -0.000000281 14 6 0.000000434 0.000000978 -0.000000183 15 6 -0.000000601 0.000000295 0.000000221 16 6 -0.000000145 -0.000000731 0.000000126 17 6 -0.000001007 -0.000001058 0.000000279 18 6 -0.000001774 -0.000000660 0.000000290 19 6 -0.000002232 -0.000001049 0.000000467 20 6 -0.000001335 0.000001108 -0.000000095 21 6 -0.000000155 0.000000712 -0.000000244 22 6 0.000000443 -0.000000149 -0.000000204 23 6 0.000001401 -0.000000994 0.000000247 24 6 0.000000929 -0.000000862 -0.000000061 25 6 0.000000545 -0.000001156 0.000000107 26 6 0.000001266 -0.000001632 0.000000379 27 6 0.000000996 -0.000002185 -0.000000013 28 6 0.000000213 -0.000001520 0.000000368 29 6 -0.000000346 -0.000001176 0.000000058 30 6 -0.000000294 -0.000000652 0.000000185 31 6 -0.000000080 -0.000002093 0.000000323 32 1 0.000000580 0.000001870 -0.000000336 33 1 -0.000001287 0.000002815 -0.000000403 34 1 0.000000464 -0.000000815 0.000000115 35 1 -0.000002162 -0.000001634 0.000000501 36 1 -0.000000536 0.000000949 -0.000000159 37 1 0.000002182 -0.000001324 -0.000000042 38 1 0.000001993 -0.000001627 0.000000088 39 1 0.000001556 -0.000002218 0.000000236 40 1 -0.000001134 -0.000001040 0.000000299 41 1 -0.000000744 -0.000000543 0.000000239 42 1 -0.000000615 0.000002279 -0.000000358 43 1 0.000000496 0.000002511 -0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002815 RMS 0.000001100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000524 RMS 0.000000090 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= -3.18D-11 DEPred=-1.37D-11 R= 2.32D+00 Trust test= 2.32D+00 RLast= 5.44D-05 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00136 0.00235 0.00474 0.01038 0.01114 Eigenvalues --- 0.01348 0.01460 0.01549 0.01745 0.01788 Eigenvalues --- 0.01802 0.01888 0.01891 0.02037 0.02083 Eigenvalues --- 0.02099 0.02145 0.02150 0.02184 0.02184 Eigenvalues --- 0.02205 0.02208 0.02216 0.02364 0.02396 Eigenvalues --- 0.02442 0.02510 0.02546 0.02582 0.02628 Eigenvalues --- 0.02989 0.03336 0.04541 0.05351 0.05612 Eigenvalues --- 0.05868 0.06029 0.06231 0.07232 0.07544 Eigenvalues --- 0.08358 0.08924 0.09179 0.10951 0.12851 Eigenvalues --- 0.13106 0.14529 0.15788 0.15913 0.15963 Eigenvalues --- 0.15991 0.16001 0.16007 0.16039 0.16116 Eigenvalues --- 0.16439 0.17460 0.17764 0.20347 0.21194 Eigenvalues --- 0.21992 0.22228 0.22701 0.22912 0.23641 Eigenvalues --- 0.23726 0.24018 0.24286 0.24661 0.24768 Eigenvalues --- 0.25006 0.25362 0.26013 0.26060 0.28174 Eigenvalues --- 0.29264 0.29829 0.31199 0.31561 0.33054 Eigenvalues --- 0.33130 0.33622 0.34359 0.34563 0.34911 Eigenvalues --- 0.34985 0.35170 0.35214 0.35304 0.35381 Eigenvalues --- 0.35431 0.35460 0.35607 0.35664 0.35890 Eigenvalues --- 0.35966 0.36050 0.37802 0.40519 0.42094 Eigenvalues --- 0.42495 0.44099 0.45748 0.46174 0.46467 Eigenvalues --- 0.46900 0.47810 0.48332 0.49127 0.49672 Eigenvalues --- 0.50850 0.51671 0.52055 0.52907 0.53899 Eigenvalues --- 0.55035 0.56685 0.56956 0.58675 0.62727 Eigenvalues --- 0.64588 0.69204 1.29751 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-7.50595790D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36203177D-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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 -0.00000 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2.04095 -0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 -0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 -0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 -0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 -0.00000 0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 -0.00000 0.00000 0.00000 0.00000 1.79422 A4 1.79382 -0.00000 0.00000 0.00000 0.00000 1.79382 A5 1.91075 0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27656 -0.00000 0.00000 -0.00000 -0.00000 2.27656 A8 1.95004 -0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 -0.00000 -0.00000 2.00036 A10 2.15819 0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A12 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 -0.00000 0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 -0.00000 0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90266 0.00000 0.00000 0.00000 0.00000 1.90266 A18 1.95982 0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87436 -0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 -0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97810 -0.00000 0.00000 -0.00000 -0.00000 1.97809 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 0.00000 0.00000 0.00000 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0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12778 -0.00000 0.00000 0.00000 0.00000 3.12778 D100 -0.00892 -0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00135 -0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13538 -0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.318668D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584652 5.330251 7.265218 2 9 0 -1.125420 7.963630 3.821213 3 9 0 3.877697 9.621061 3.833793 4 8 0 3.100402 5.639146 4.899517 5 1 0 3.273695 5.388919 3.970156 6 7 0 5.295543 7.402843 0.961017 7 7 0 4.412892 6.002097 2.487237 8 7 0 4.967166 7.072508 3.096491 9 7 0 2.037915 7.548861 8.475191 10 7 0 -0.336798 9.378619 15.477742 11 6 0 4.632037 6.248132 1.207811 12 6 0 5.484357 7.896162 2.171181 13 6 0 4.926708 7.188470 4.545413 14 6 0 3.519866 6.944326 5.056014 15 6 0 2.407635 8.020043 4.911257 16 6 0 1.048159 7.531965 4.566383 17 6 0 0.103976 8.391321 4.139980 18 6 0 0.340260 9.823139 4.264328 19 6 0 1.629368 10.190997 4.202183 20 6 0 2.656447 9.360462 4.347689 21 6 0 3.044773 7.597290 6.287412 22 6 0 2.261853 6.935266 7.351267 23 6 0 0.958190 5.544103 8.847042 24 6 0 1.299534 6.773125 9.341387 25 6 0 0.947522 7.316333 10.666805 26 6 0 0.338328 6.517530 11.643076 27 6 0 0.004306 7.043586 12.880730 28 6 0 0.282823 8.386624 13.160064 29 6 0 0.896418 9.193135 12.195990 30 6 0 1.225035 8.657210 10.959808 31 6 0 -0.060409 8.936583 14.444090 32 1 0 4.301047 5.570784 0.434184 33 1 0 5.970509 8.827014 2.424540 34 1 0 0.817728 6.479334 4.673708 35 1 0 -0.478061 10.458547 4.597177 36 1 0 3.667892 8.390621 6.688348 37 1 0 0.377328 4.763366 9.315548 38 1 0 0.129552 5.472171 11.442392 39 1 0 -0.466202 6.422530 13.634561 40 1 0 1.110405 10.232205 12.420030 41 1 0 1.700291 9.271540 10.204367 42 1 0 5.298535 8.173799 4.816160 43 1 0 5.571043 6.420353 4.982502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112763 0.000000 3 F 5.953469 5.270523 0.000000 4 O 2.826563 4.942017 4.194711 0.000000 5 H 3.703207 5.099366 4.277200 0.977934 0.000000 6 N 7.603243 7.051522 3.896616 4.841596 4.147129 7 N 5.592801 6.024948 3.898275 2.770100 1.967944 8 N 5.644037 6.199913 2.868044 2.964833 2.542756 9 N 2.567434 5.642538 5.405681 4.190625 5.146634 10 N 9.355576 11.768551 12.385568 11.734430 12.703460 11 C 6.842605 6.551421 4.340675 4.042952 3.195918 12 C 6.909473 6.812951 2.884599 4.268627 3.795998 13 C 4.692511 6.144395 2.743050 2.420988 2.510329 14 C 3.351250 4.913491 2.964250 1.379832 1.912846 15 C 3.667890 3.697817 2.425958 2.479664 2.925499 16 C 3.524071 2.337960 3.592673 2.811661 3.146608 17 C 4.618405 1.340128 3.980828 4.138832 4.369254 18 C 5.544357 2.408805 3.569266 5.052489 5.324837 19 C 5.745523 3.563026 2.348516 4.834207 5.081102 20 C 5.089531 4.065813 1.350353 3.788113 4.036915 21 C 2.868366 4.858688 3.287805 2.400765 3.209202 22 C 1.744156 4.999243 4.711377 2.897270 3.853171 23 C 1.714746 5.954368 7.090682 4.492334 5.400895 24 C 2.544338 6.145732 6.715002 4.925367 5.887568 25 C 3.990144 7.181797 7.783814 6.380397 7.346504 26 C 4.704104 8.087973 9.118330 7.340041 8.292396 27 C 6.080048 9.175925 10.173181 8.675138 9.634581 28 C 6.766489 9.453899 10.071062 9.150083 10.118594 29 C 6.301433 8.702667 8.888053 8.409929 9.369517 30 C 4.984775 7.547532 7.664576 7.025158 7.983356 31 C 8.200491 10.720373 11.338236 10.581242 11.550128 32 H 7.355249 6.829657 5.304838 4.624437 3.686682 33 H 7.409134 7.283429 2.645064 4.952325 4.634892 34 H 2.936748 2.589537 4.465347 2.442848 2.777727 35 H 6.137804 2.691803 4.500752 6.010277 6.337977 36 H 3.746804 5.601663 3.115524 3.330552 4.068682 37 H 2.445985 6.533580 8.117846 5.261507 6.111749 38 H 4.425635 8.115707 9.442069 7.187702 8.107212 39 H 6.779941 9.955469 11.187275 9.467595 10.414216 40 H 7.129246 9.169788 9.041841 9.034069 9.976854 41 H 4.917900 7.102108 6.741475 6.579973 7.511041 42 H 5.279828 6.503944 2.253529 3.356069 3.545596 43 H 4.721275 6.969427 3.798879 2.592535 2.714131 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191231 6.624846 6.143113 0.000000 10 N 15.695931 14.237755 13.665488 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825355 15.431144 12 C 1.320421 2.198957 1.342420 7.192991 14.599592 13 C 3.609695 2.430551 1.454119 4.890619 12.329519 14 C 4.486900 2.878178 2.439435 3.775236 11.375941 15 C 4.932073 3.737517 3.277560 3.613908 11.001284 16 C 5.572755 4.240845 4.210736 4.032206 11.152847 17 C 6.167274 5.196798 5.145752 4.821195 11.389201 18 C 6.428416 5.860439 5.508001 5.077965 11.242626 19 C 5.632033 5.313749 4.699833 5.040475 11.474493 20 C 4.718755 4.221966 3.484200 4.549807 11.525533 21 C 5.785694 4.342547 3.762043 2.408834 9.953407 22 C 7.089232 5.399682 5.043875 1.299943 8.874827 23 C 9.190045 7.252023 7.174730 2.307192 7.768313 24 C 9.305656 7.567486 7.248440 1.377413 6.864476 25 C 10.635558 8.980052 8.574768 2.458902 5.389584 26 C 11.809494 10.034795 9.735413 3.740018 4.831800 27 C 13.046295 11.337769 10.970969 4.878488 3.509017 28 C 13.225427 11.689853 11.177901 5.072497 2.596077 29 C 12.197625 10.807784 10.191611 4.225044 3.510715 30 C 10.868225 9.433797 8.851361 2.839461 4.834405 31 C 14.588757 13.099158 12.550669 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584425 16.196230 33 H 2.150754 3.226493 2.129907 7.328666 14.507669 34 H 5.889632 4.234810 4.478539 4.133282 11.245707 35 H 7.476195 6.945013 6.585424 5.462178 10.934938 36 H 6.035501 4.889725 4.040665 2.560896 9.709126 37 H 10.047580 8.027830 8.066934 3.350035 7.731957 38 H 11.843741 9.940957 9.778429 4.093749 5.635766 39 H 13.956269 12.175596 11.874127 5.844512 3.486047 40 H 12.523165 11.289846 10.572922 4.860285 3.488926 41 H 10.092443 8.809175 8.125893 2.464075 5.654173 42 H 3.931477 3.305229 2.068794 4.940718 12.119319 43 H 4.148919 2.782553 2.084949 5.094644 12.401773 11 12 13 14 15 11 C 0.000000 12 C 2.090583 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065745 3.617662 1.516418 0.000000 15 C 4.669384 4.121842 2.677888 1.554084 0.000000 16 C 5.076654 5.054650 3.893786 2.587352 1.485036 17 C 5.804672 5.750640 4.986980 3.821154 2.457552 18 C 6.367286 5.878456 5.296791 4.361677 2.818459 19 C 5.790378 4.924650 4.472743 3.852776 2.412784 20 C 4.842354 3.857258 3.148131 2.661753 1.475208 21 C 5.490172 4.794190 2.596800 1.472554 1.574315 22 C 6.620573 6.175852 3.877935 2.617416 2.674256 23 C 8.505919 8.401517 6.079234 4.784841 4.870480 24 C 8.805467 8.377697 6.027458 4.829451 4.733787 25 C 10.207315 9.648560 7.302171 6.183552 5.979421 26 C 11.287306 10.867338 8.478219 7.327600 7.201178 27 C 12.581959 12.060360 9.681349 8.578764 8.381048 28 C 12.897487 12.167664 9.859687 8.845015 8.525962 29 C 11.973637 11.100816 8.876555 7.932142 7.531750 30 C 10.607204 9.795968 7.550102 6.561631 6.195926 31 C 14.298458 13.507450 11.221008 10.243213 9.889701 32 H 1.080210 3.134448 4.462126 4.884483 5.443166 33 H 3.150011 1.080287 2.876187 4.058919 4.419167 34 H 5.158959 5.481558 4.171696 2.768380 2.226661 35 H 7.438313 6.928326 6.317246 5.342630 3.791067 36 H 5.962896 4.893755 2.760788 2.185908 2.209894 37 H 9.275909 9.324063 7.023686 5.725012 5.841736 38 H 11.208084 10.977479 8.574771 7.378841 7.371367 39 H 13.433040 12.999609 10.596355 9.473778 9.322394 40 H 12.409214 11.385406 9.264884 8.416911 7.934617 41 H 9.933487 8.985706 6.839058 5.935682 5.484852 42 H 4.143984 2.665995 1.087397 2.175499 2.896548 43 H 3.893544 3.176327 1.093718 2.118320 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746069 2.359984 1.342006 0.000000 20 C 2.444958 2.738155 2.363418 1.328854 0.000000 21 C 2.636792 3.726961 4.044955 3.616472 2.649924 22 C 3.095914 4.133872 4.643438 4.573462 3.880562 23 C 4.720565 5.567115 6.300258 6.604454 6.139450 24 C 4.841455 5.576966 5.999942 6.180781 5.785545 25 C 6.105061 6.668330 6.902503 7.107738 6.857851 26 C 7.184185 7.737084 8.085355 8.398096 8.165697 27 C 8.393837 8.844605 9.059864 9.373590 9.231172 28 C 8.669921 9.021858 9.011158 9.236480 9.178256 29 C 7.809828 8.134505 7.976056 8.089122 8.044969 30 C 6.494101 6.916469 6.853588 6.941289 6.801737 31 C 10.038474 10.319836 10.226145 10.455886 10.464143 32 H 5.612716 6.269271 6.959911 6.533150 5.690509 33 H 5.522153 6.127706 6.006396 4.885281 3.868601 34 H 1.082889 2.109503 3.402440 3.828516 3.433377 35 H 3.300784 2.195727 1.088200 2.160754 3.330642 36 H 3.478941 4.381288 4.359027 3.684828 2.728057 37 H 5.538025 6.326396 7.149650 7.561302 7.141940 38 H 7.236442 7.864307 8.396423 8.771396 8.475778 39 H 9.260453 9.713306 10.000789 10.371235 10.228801 40 H 8.305116 8.541721 8.202191 8.234321 8.265160 41 H 5.936183 6.332441 6.118661 6.072615 5.934882 42 H 4.305814 5.242899 5.254459 4.231884 2.933984 43 H 4.676036 5.872256 6.281387 5.510305 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097037 4.721660 3.024829 2.507393 1.400824 27 C 7.281680 5.973542 4.407832 3.778586 2.421881 28 C 7.448809 6.305959 5.209434 4.268416 2.793508 29 C 6.486405 5.516677 4.953252 3.764002 2.421447 30 C 5.125053 4.130575 3.771793 2.484877 1.400292 31 C 8.829907 7.726985 6.623700 5.706800 4.231904 32 H 6.320224 7.339358 9.052712 9.475915 10.908694 33 H 4.999393 6.450231 8.783472 8.595303 9.769723 34 H 2.968770 3.076150 4.279148 4.701667 6.052655 35 H 4.842937 5.244582 6.654015 6.264958 6.981846 36 H 1.085542 2.129428 4.483872 3.906920 4.937877 37 H 4.931125 3.482382 1.080023 2.211394 2.944258 38 H 6.291937 4.839903 2.725373 2.734148 2.161375 39 H 8.227247 6.869131 5.071574 4.655329 3.406622 40 H 6.949357 6.155323 5.896415 4.634550 3.406265 41 H 4.466910 3.730109 4.035695 2.673466 2.145541 42 H 2.752524 4.145138 6.480888 6.199320 7.341431 43 H 3.077338 4.102063 6.081192 6.113110 7.381804 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789964 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724330 32 H 11.926388 13.249439 13.639028 12.769221 11.391956 33 H 11.047017 12.169967 12.157104 11.016428 9.767250 34 H 6.985941 8.266513 8.714477 7.997227 6.665141 35 H 8.114357 8.972841 8.842784 7.825114 6.828501 36 H 6.256500 7.319970 7.303548 6.217653 4.927879 37 H 2.914789 4.248419 5.283675 5.309355 4.310942 38 H 1.084729 2.133974 3.386432 3.873185 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599631 9.713060 9.737730 8.653298 7.387253 43 H 8.470773 9.682922 9.934989 9.031880 7.721367 31 32 33 34 35 31 C 0.000000 32 H 15.054181 0.000000 33 H 13.448180 4.165532 0.000000 34 H 10.112841 5.561703 6.092743 0.000000 35 H 9.972587 8.003787 6.997593 4.185577 0.000000 36 H 8.622635 6.889626 4.865444 3.979351 5.083133 37 H 6.626408 9.743004 9.761296 4.968419 7.445119 38 H 4.587855 11.772500 11.255817 6.877722 8.490589 39 H 2.672165 14.060658 13.148283 9.052546 9.897670 40 H 2.673249 13.250266 11.202901 8.612504 7.985705 41 H 4.602988 10.766430 8.885836 6.258077 6.131458 42 H 11.045232 5.193495 2.568674 4.792613 6.215874 43 H 11.294525 4.798110 3.534793 4.763700 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605917 2.255496 0.000000 39 H 8.319494 4.703003 2.462460 0.000000 40 H 6.540975 6.331146 4.957396 4.298185 0.000000 41 H 4.124302 4.781617 4.293615 4.957497 2.485961 42 H 2.492207 7.489581 8.827465 10.680043 8.921677 43 H 3.227050 6.963876 8.499356 10.550187 9.473349 41 42 43 41 H 0.000000 42 H 6.571543 0.000000 43 H 7.097878 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256890 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050534325 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000034 -0.000022 0.000015 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2161. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2230 2146. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2161. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2519 1760. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001585 -0.000000337 -0.000000203 2 9 -0.000000687 -0.000001980 0.000000388 3 9 -0.000001771 0.000001313 -0.000000012 4 8 0.000001031 0.000000724 -0.000000094 5 1 0.000001171 0.000000948 -0.000000308 6 7 -0.000000666 0.000002456 -0.000000317 7 7 0.000000588 0.000001639 -0.000000142 8 7 -0.000000010 0.000002073 -0.000000427 9 7 0.000000271 -0.000000160 0.000000249 10 7 -0.000000202 -0.000002237 0.000000505 11 6 0.000000527 0.000002416 -0.000000596 12 6 -0.000000932 0.000002623 -0.000000628 13 6 -0.000000035 0.000002065 -0.000000316 14 6 0.000000238 0.000000872 -0.000000160 15 6 -0.000000911 0.000000547 0.000000198 16 6 -0.000000010 -0.000000635 0.000000154 17 6 -0.000000608 -0.000001404 0.000000277 18 6 -0.000002152 -0.000000729 0.000000327 19 6 -0.000002014 -0.000000455 0.000000359 20 6 -0.000001174 0.000000435 -0.000000047 21 6 -0.000000007 0.000000729 -0.000000384 22 6 0.000000369 -0.000000099 -0.000000105 23 6 0.000001429 -0.000001068 0.000000182 24 6 0.000000939 -0.000000571 -0.000000080 25 6 0.000000569 -0.000001122 0.000000060 26 6 0.000001264 -0.000001643 0.000000242 27 6 0.000001010 -0.000002203 0.000000114 28 6 0.000000221 -0.000001524 0.000000315 29 6 -0.000000355 -0.000001133 -0.000000018 30 6 -0.000000299 -0.000000717 0.000000216 31 6 -0.000000046 -0.000002031 0.000000314 32 1 0.000000638 0.000001883 -0.000000225 33 1 -0.000001348 0.000002744 -0.000000382 34 1 0.000000479 -0.000000581 0.000000069 35 1 -0.000002193 -0.000001623 0.000000467 36 1 -0.000000588 0.000000934 -0.000000117 37 1 0.000002186 -0.000001343 -0.000000008 38 1 0.000002013 -0.000001638 0.000000112 39 1 0.000001575 -0.000002229 0.000000268 40 1 -0.000001150 -0.000001070 0.000000312 41 1 -0.000000798 -0.000000564 0.000000253 42 1 -0.000000637 0.000002208 -0.000000369 43 1 0.000000492 0.000002489 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002744 RMS 0.000001100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000091 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= -2.73D-12 DEPred=-1.32D-11 R= 2.07D-01 Trust test= 2.07D-01 RLast= 8.08D-05 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00075 0.00222 0.00563 0.01044 0.01130 Eigenvalues --- 0.01353 0.01492 0.01549 0.01739 0.01794 Eigenvalues --- 0.01816 0.01891 0.01921 0.02040 0.02090 Eigenvalues --- 0.02106 0.02146 0.02150 0.02181 0.02184 Eigenvalues --- 0.02206 0.02215 0.02218 0.02367 0.02402 Eigenvalues --- 0.02504 0.02539 0.02577 0.02586 0.02627 Eigenvalues --- 0.02993 0.03314 0.04537 0.05442 0.05625 Eigenvalues --- 0.05877 0.06120 0.06313 0.07270 0.07597 Eigenvalues --- 0.08315 0.09091 0.09206 0.10925 0.12736 Eigenvalues --- 0.13085 0.14625 0.15780 0.15914 0.15978 Eigenvalues --- 0.15994 0.16000 0.16006 0.16052 0.16112 Eigenvalues --- 0.16474 0.17427 0.17739 0.20433 0.21170 Eigenvalues --- 0.21982 0.22270 0.22881 0.22914 0.23690 Eigenvalues --- 0.23748 0.24018 0.24274 0.24642 0.24876 Eigenvalues --- 0.25005 0.25381 0.26020 0.26360 0.28026 Eigenvalues --- 0.29196 0.29841 0.31204 0.31534 0.33045 Eigenvalues --- 0.33145 0.33664 0.34381 0.34593 0.34925 Eigenvalues --- 0.34987 0.35163 0.35228 0.35301 0.35388 Eigenvalues --- 0.35427 0.35460 0.35584 0.35686 0.35897 Eigenvalues --- 0.35986 0.36064 0.37910 0.40509 0.42006 Eigenvalues --- 0.42493 0.43860 0.45756 0.46242 0.46575 Eigenvalues --- 0.47050 0.47873 0.48310 0.49124 0.49851 Eigenvalues --- 0.50868 0.51656 0.51884 0.52651 0.53922 Eigenvalues --- 0.54947 0.56605 0.56871 0.58665 0.62874 Eigenvalues --- 0.64653 0.70588 1.29833 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.10680570D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14007 0.85993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 0.00000 2.55180 R5 1.84803 0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60750 0.00000 -0.00000 0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 0.00000 2.53681 R12 2.74789 0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 -0.00000 0.00000 2.18770 R16 2.04130 -0.00000 -0.00000 0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R18 2.86561 0.00000 0.00000 -0.00000 0.00000 2.86561 R19 2.05488 -0.00000 -0.00000 0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 -0.00000 0.00000 -0.00000 0.00000 2.93679 R22 2.78272 -0.00000 -0.00000 0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 -0.00000 0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 -0.00000 0.00000 -0.00000 2.78774 R25 2.97502 0.00000 0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 0.00000 -0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 -0.00000 0.00000 -0.00000 2.04636 R28 2.75239 0.00000 -0.00000 0.00000 -0.00000 2.75239 R29 2.53602 0.00000 0.00000 -0.00000 0.00000 2.53602 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 0.00000 0.00000 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0.00000 0.01828 D91 0.00746 -0.00000 -0.00000 0.00000 0.00000 0.00746 D92 -3.12402 0.00000 0.00000 0.00000 0.00000 -3.12402 D93 3.13493 0.00000 0.00000 -0.00000 -0.00000 3.13493 D94 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 0.00000 -0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 -0.00000 -0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D99 3.12778 -0.00000 -0.00000 -0.00000 -0.00000 3.12778 D100 -0.00892 -0.00000 -0.00000 -0.00000 -0.00000 -0.00892 D101 -0.00135 0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 -0.00000 -0.00000 -0.00000 3.13538 D104 -0.00335 0.00000 0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 -0.00000 0.00000 0.00000 0.00282 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D111 -3.13943 -0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 0.00000 0.00000 0.00089 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 0.000013 0.000004 NO Predicted change in Energy=-2.284450D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584634 5.330260 7.265212 2 9 0 -1.125417 7.963638 3.821191 3 9 0 3.877703 9.621062 3.833796 4 8 0 3.100395 5.639150 4.899517 5 1 0 3.273697 5.388918 3.970160 6 7 0 5.295544 7.402835 0.961021 7 7 0 4.412905 6.002085 2.487245 8 7 0 4.967169 7.072504 3.096496 9 7 0 2.037910 7.548864 8.475191 10 7 0 -0.336781 9.378607 15.477753 11 6 0 4.632049 6.248118 1.207818 12 6 0 5.484352 7.896160 2.171184 13 6 0 4.926705 7.188470 4.545418 14 6 0 3.519861 6.944329 5.056015 15 6 0 2.407632 8.020048 4.911253 16 6 0 1.048157 7.531971 4.566374 17 6 0 0.103977 8.391328 4.139964 18 6 0 0.340262 9.823146 4.264312 19 6 0 1.629371 10.191002 4.202173 20 6 0 2.656449 9.360466 4.347686 21 6 0 3.044765 7.597294 6.287411 22 6 0 2.261843 6.935272 7.351265 23 6 0 0.958177 5.544110 8.847038 24 6 0 1.299528 6.773129 9.341386 25 6 0 0.947520 7.316333 10.666807 26 6 0 0.338344 6.517524 11.643083 27 6 0 0.004326 7.043577 12.880739 28 6 0 0.282831 8.386618 13.160070 29 6 0 0.896410 9.193135 12.195992 30 6 0 1.225022 8.657214 10.959807 31 6 0 -0.060396 8.936573 14.444099 32 1 0 4.301067 5.570765 0.434193 33 1 0 5.970495 8.827017 2.424541 34 1 0 0.817724 6.479341 4.673699 35 1 0 -0.478059 10.458555 4.597155 36 1 0 3.667885 8.390625 6.688348 37 1 0 0.377311 4.763375 9.315543 38 1 0 0.129579 5.472162 11.442402 39 1 0 -0.466168 6.422516 13.634575 40 1 0 1.110387 10.232207 12.420030 41 1 0 1.700265 9.271548 10.204363 42 1 0 5.298534 8.173798 4.816164 43 1 0 5.571037 6.420352 4.982511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112762 0.000000 3 F 5.953467 5.270524 0.000000 4 O 2.826563 4.942016 4.194710 0.000000 5 H 3.703208 5.099371 4.277202 0.977934 0.000000 6 N 7.603239 7.051511 3.896619 4.841592 4.147124 7 N 5.592802 6.024958 3.898287 2.770101 1.967944 8 N 5.644037 6.199912 2.868048 2.964833 2.542753 9 N 2.567434 5.642552 5.405681 4.190623 5.146634 10 N 9.355575 11.768582 12.385572 11.734428 12.703460 11 C 6.842604 6.551423 4.340686 4.042950 3.195915 12 C 6.909470 6.812938 2.884595 4.268624 3.795994 13 C 4.692511 6.144394 2.743049 2.420989 2.510327 14 C 3.351250 4.913490 2.964249 1.379832 1.912846 15 C 3.667889 3.697817 2.425958 2.479663 2.925503 16 C 3.524070 2.337960 3.592673 2.811661 3.146613 17 C 4.618405 1.340128 3.980828 4.138831 4.369259 18 C 5.544356 2.408805 3.569267 5.052488 5.324841 19 C 5.745522 3.563026 2.348516 4.834207 5.081106 20 C 5.089529 4.065813 1.350353 3.788112 4.036918 21 C 2.868366 4.858689 3.287803 2.400764 3.209203 22 C 1.744156 4.999249 4.711376 2.897269 3.853171 23 C 1.714746 5.954378 7.090682 4.492333 5.400895 24 C 2.544338 6.145748 6.715002 4.925365 5.887568 25 C 3.990144 7.181819 7.783815 6.380395 7.346503 26 C 4.704103 8.088005 9.118331 7.340037 8.292394 27 C 6.080047 9.175960 10.173183 8.675135 9.634579 28 C 6.766489 9.453927 10.071065 9.150081 10.118594 29 C 6.301432 8.702685 8.888056 8.409928 9.369518 30 C 4.984775 7.547546 7.664578 7.025158 7.983358 31 C 8.200490 10.720403 11.338239 10.581240 11.550127 32 H 7.355248 6.829665 5.304851 4.624436 3.686681 33 H 7.409129 7.283408 2.645050 4.952320 4.634887 34 H 2.936747 2.589537 4.465347 2.442847 2.777732 35 H 6.137805 2.691803 4.500752 6.010276 6.337982 36 H 3.746804 5.601665 3.115520 3.330551 4.068682 37 H 2.445985 6.533588 8.117846 5.261507 6.111749 38 H 4.425634 8.115745 9.442070 7.187696 8.107207 39 H 6.779941 9.955509 11.187277 9.467590 10.414213 40 H 7.129246 9.169801 9.041844 9.034070 9.976857 41 H 4.917899 7.102111 6.741477 6.579974 7.511045 42 H 5.279829 6.503943 2.253526 3.356069 3.545595 43 H 4.721275 6.969426 3.798878 2.592535 2.714126 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191230 6.624849 6.143112 0.000000 10 N 15.695931 14.237757 13.665487 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825356 15.431147 12 C 1.320421 2.198957 1.342420 7.192988 14.599590 13 C 3.609695 2.430551 1.454119 4.890617 12.329515 14 C 4.486897 2.878182 2.439435 3.775236 11.375941 15 C 4.932070 3.737527 3.277562 3.613912 11.001291 16 C 5.572749 4.240856 4.210736 4.032214 11.152862 17 C 6.167265 5.196809 5.145751 4.821207 11.389225 18 C 6.428409 5.860451 5.508002 5.077979 11.242654 19 C 5.632029 5.313761 4.699834 5.040484 11.474514 20 C 4.718753 4.221978 3.484203 4.549812 11.525544 21 C 5.785693 4.342552 3.762044 2.408835 9.953408 22 C 7.089229 5.399685 5.043875 1.299943 8.874827 23 C 9.190042 7.252024 7.174729 2.307192 7.768312 24 C 9.305653 7.567488 7.248438 1.377413 6.864476 25 C 10.635556 8.980054 8.574767 2.458903 5.389584 26 C 11.809489 10.034794 9.735408 3.740017 4.831800 27 C 13.046292 11.337768 10.970964 4.878487 3.509017 28 C 13.225427 11.689855 11.177900 5.072497 2.596077 29 C 12.197627 10.807789 10.191613 4.225045 3.510715 30 C 10.868226 9.433802 8.851363 2.839462 4.834405 31 C 14.588757 13.099160 12.550668 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584428 16.196234 33 H 2.150754 3.226493 2.129907 7.328660 14.507665 34 H 5.889626 4.234818 4.478538 4.133289 11.245720 35 H 7.476188 6.945025 6.585425 5.462194 10.934974 36 H 6.035501 4.889728 4.040666 2.560895 9.709125 37 H 10.047577 8.027831 8.066933 3.350035 7.731956 38 H 11.843734 9.940952 9.778421 4.093747 5.635767 39 H 13.956264 12.175593 11.874120 5.844511 3.486047 40 H 12.523169 11.289853 10.572926 4.860286 3.488926 41 H 10.092446 8.809183 8.125898 2.464078 5.654173 42 H 3.931478 3.305229 2.068794 4.940717 12.119316 43 H 4.148921 2.782547 2.084949 5.094638 12.401762 11 12 13 14 15 11 C 0.000000 12 C 2.090583 0.000000 13 C 3.480037 2.539446 0.000000 14 C 4.065746 3.617659 1.516418 0.000000 15 C 4.669390 4.121836 2.677888 1.554085 0.000000 16 C 5.076658 5.054641 3.893785 2.587352 1.485036 17 C 5.804676 5.750628 4.986980 3.821154 2.457552 18 C 6.367292 5.878445 5.296791 4.361677 2.818459 19 C 5.790386 4.924641 4.472743 3.852776 2.412784 20 C 4.842362 3.857251 3.148131 2.661753 1.475208 21 C 5.490174 4.794187 2.596801 1.472554 1.574315 22 C 6.620574 6.175849 3.877934 2.617416 2.674257 23 C 8.505918 8.401514 6.079233 4.784840 4.870481 24 C 8.805467 8.377693 6.027456 4.829450 4.733791 25 C 10.207316 9.648557 7.302168 6.183551 5.979426 26 C 11.287304 10.867332 8.478211 7.327597 7.201184 27 C 12.581958 12.060355 9.681342 8.578761 8.381055 28 C 12.897488 12.167662 9.859683 8.845014 8.525968 29 C 11.973641 11.100816 8.876555 7.932143 7.531755 30 C 10.607208 9.795968 7.550103 6.561633 6.195930 31 C 14.298460 13.507447 11.221004 10.243212 9.889708 32 H 1.080210 3.134448 4.462126 4.884485 5.443175 33 H 3.150011 1.080287 2.876188 4.058913 4.419155 34 H 5.158960 5.481549 4.171696 2.768380 2.226661 35 H 7.438319 6.928315 6.317247 5.342631 3.791067 36 H 5.962898 4.893753 2.760789 2.185908 2.209894 37 H 9.275907 9.324059 7.023686 5.725012 5.841737 38 H 11.208079 10.977470 8.574760 7.378836 7.371373 39 H 13.433038 12.999602 10.596345 9.473775 9.322402 40 H 12.409221 11.385409 9.264887 8.416913 7.934622 41 H 9.933494 8.985709 6.839063 5.935686 5.484854 42 H 4.143984 2.665995 1.087397 2.175500 2.896549 43 H 3.893542 3.176332 1.093718 2.118320 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746069 2.359984 1.342007 0.000000 20 C 2.444958 2.738155 2.363418 1.328854 0.000000 21 C 2.636793 3.726963 4.044957 3.616473 2.649924 22 C 3.095917 4.133877 4.643444 4.573465 3.880563 23 C 4.720569 5.567123 6.300265 6.604459 6.139452 24 C 4.841463 5.576979 5.999956 6.180790 5.785550 25 C 6.105073 6.668347 6.902522 7.107752 6.857857 26 C 7.184201 7.737109 8.085382 8.398115 8.165705 27 C 8.393854 8.844632 9.059894 9.373611 9.231182 28 C 8.669935 9.021881 9.011184 9.236499 9.178266 29 C 7.809838 8.134521 7.976074 8.089136 8.044976 30 C 6.494109 6.916481 6.853602 6.941299 6.801742 31 C 10.038489 10.319860 10.226173 10.455906 10.464153 32 H 5.612723 6.269280 6.959922 6.533163 5.690521 33 H 5.522137 6.127686 6.006376 4.885262 3.868586 34 H 1.082889 2.109503 3.402440 3.828516 3.433377 35 H 3.300785 2.195727 1.088200 2.160754 3.330642 36 H 3.478941 4.381290 4.359029 3.684829 2.728057 37 H 5.538029 6.326403 7.149657 7.561306 7.141941 38 H 7.236460 7.864336 8.396453 8.771416 8.475787 39 H 9.260472 9.713337 10.000822 10.371258 10.228812 40 H 8.305123 8.541732 8.202205 8.234332 8.265167 41 H 5.936185 6.332445 6.118666 6.072619 5.934885 42 H 4.305814 5.242899 5.254459 4.231885 2.933984 43 H 4.676036 5.872255 6.281387 5.510305 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097036 4.721659 3.024830 2.507393 1.400824 27 C 7.281679 5.973542 4.407831 3.778586 2.421881 28 C 7.448809 6.305959 5.209433 4.268416 2.793507 29 C 6.486406 5.516678 4.953250 3.764002 2.421447 30 C 5.125055 4.130576 3.771792 2.484877 1.400292 31 C 8.829907 7.726985 6.623699 5.706800 4.231904 32 H 6.320227 7.339359 9.052711 9.475916 10.908697 33 H 4.999388 6.450226 8.783467 8.595297 9.769718 34 H 2.968771 3.076153 4.279152 4.701675 6.052664 35 H 4.842940 5.244589 6.654025 6.264975 6.981870 36 H 1.085542 2.129428 4.483872 3.906919 4.937876 37 H 4.931125 3.482382 1.080023 2.211394 2.944257 38 H 6.291934 4.839901 2.725374 2.734148 2.161375 39 H 8.227246 6.869130 5.071574 4.655329 3.406622 40 H 6.949360 6.155324 5.896414 4.634550 3.406265 41 H 4.466914 3.730111 4.035694 2.673466 2.145541 42 H 2.752525 4.145139 6.480888 6.199319 7.341429 43 H 3.077338 4.102061 6.081188 6.113103 7.381796 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789964 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456683 3.724329 32 H 11.926388 13.249440 13.639032 12.769227 11.391961 33 H 11.047009 12.169960 12.157099 11.016426 9.767247 34 H 6.985956 8.266528 8.714489 7.997235 6.665147 35 H 8.114391 8.972878 8.842816 7.825137 6.828518 36 H 6.256496 7.319966 7.303546 6.217655 4.927881 37 H 2.914790 4.248419 5.283674 5.309353 4.310940 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599625 9.713053 9.737727 8.653300 7.387255 43 H 8.470758 9.682907 9.934979 9.031875 7.721365 31 32 33 34 35 31 C 0.000000 32 H 15.054185 0.000000 33 H 13.448176 4.165532 0.000000 34 H 10.112854 5.561708 6.092729 0.000000 35 H 9.972622 8.003798 6.997572 4.185577 0.000000 36 H 8.622634 6.889629 4.865440 3.979351 5.083136 37 H 6.626406 9.743003 9.761291 4.968422 7.445128 38 H 4.587856 11.772497 11.255806 6.877739 8.490627 39 H 2.672165 14.060657 13.148275 9.052564 9.897713 40 H 2.673249 13.250274 11.202902 8.612509 7.985723 41 H 4.602988 10.766438 8.885837 6.258078 6.131465 42 H 11.045229 5.193495 2.568675 4.792613 6.215875 43 H 11.294515 4.798106 3.534800 4.763700 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605911 2.255500 0.000000 39 H 8.319490 4.703004 2.462460 0.000000 40 H 6.540978 6.331143 4.957396 4.298185 0.000000 41 H 4.124307 4.781615 4.293615 4.957497 2.485961 42 H 2.492208 7.489581 8.827455 10.680035 8.921681 43 H 3.227049 6.963873 8.499337 10.550169 9.473348 41 42 43 41 H 0.000000 42 H 6.571550 0.000000 43 H 7.097882 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256885 0.0636731 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7045857011 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000025 0.000017 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3361. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3449 2670. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3361. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2480 2422. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001596 -0.000000345 -0.000000123 2 9 -0.000000525 -0.000001953 0.000000453 3 9 -0.000001628 0.000001352 -0.000000125 4 8 0.000001110 0.000000710 -0.000000099 5 1 0.000001114 0.000000985 -0.000000341 6 7 -0.000000543 0.000002519 -0.000000396 7 7 0.000000452 0.000001842 -0.000000167 8 7 -0.000000098 0.000001930 -0.000000530 9 7 0.000000245 -0.000000073 0.000000115 10 7 -0.000000210 -0.000002232 0.000000461 11 6 0.000000389 0.000002317 -0.000000426 12 6 -0.000000784 0.000002536 -0.000000496 13 6 0.000000009 0.000002029 -0.000000318 14 6 0.000000238 0.000000822 -0.000000166 15 6 -0.000000602 0.000000469 0.000000232 16 6 -0.000000162 -0.000000675 0.000000091 17 6 -0.000000900 -0.000001227 0.000000200 18 6 -0.000001838 -0.000000679 0.000000362 19 6 -0.000002194 -0.000000672 0.000000403 20 6 -0.000001506 0.000000718 -0.000000051 21 6 -0.000000019 0.000000703 -0.000000293 22 6 0.000000393 -0.000000128 -0.000000119 23 6 0.000001484 -0.000001048 0.000000103 24 6 0.000000887 -0.000000716 -0.000000037 25 6 0.000000578 -0.000001111 0.000000104 26 6 0.000001245 -0.000001617 0.000000279 27 6 0.000001018 -0.000002052 0.000000123 28 6 0.000000196 -0.000001601 0.000000343 29 6 -0.000000410 -0.000001165 0.000000133 30 6 -0.000000272 -0.000000753 0.000000197 31 6 -0.000000044 -0.000002051 0.000000260 32 1 0.000000590 0.000001882 -0.000000303 33 1 -0.000001302 0.000002775 -0.000000378 34 1 0.000000474 -0.000000719 0.000000081 35 1 -0.000002164 -0.000001673 0.000000487 36 1 -0.000000563 0.000000967 -0.000000111 37 1 0.000002185 -0.000001328 -0.000000011 38 1 0.000002001 -0.000001643 0.000000093 39 1 0.000001566 -0.000002204 0.000000233 40 1 -0.000001139 -0.000001075 0.000000308 41 1 -0.000000752 -0.000000548 0.000000210 42 1 -0.000000649 0.000002247 -0.000000345 43 1 0.000000534 0.000002483 -0.000000439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002775 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 0.000000312 RMS 0.000000060 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= -2.73D-11 DEPred=-2.28D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 5.25D-05 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00124 0.00243 0.00386 0.01032 0.01118 Eigenvalues --- 0.01319 0.01476 0.01558 0.01729 0.01792 Eigenvalues --- 0.01816 0.01890 0.01910 0.02032 0.02085 Eigenvalues --- 0.02102 0.02145 0.02151 0.02184 0.02188 Eigenvalues --- 0.02205 0.02211 0.02216 0.02372 0.02401 Eigenvalues --- 0.02467 0.02513 0.02557 0.02603 0.02645 Eigenvalues --- 0.02996 0.03333 0.04542 0.05441 0.05638 Eigenvalues --- 0.05864 0.06008 0.06283 0.07239 0.07565 Eigenvalues --- 0.08311 0.09042 0.09178 0.10695 0.12739 Eigenvalues --- 0.13134 0.14242 0.15796 0.15912 0.15976 Eigenvalues --- 0.15991 0.16000 0.16006 0.16059 0.16108 Eigenvalues --- 0.16501 0.17073 0.17752 0.20400 0.21124 Eigenvalues --- 0.21992 0.22210 0.22809 0.22935 0.23679 Eigenvalues --- 0.23730 0.24071 0.24256 0.24636 0.24806 Eigenvalues --- 0.25006 0.25359 0.26001 0.26298 0.27937 Eigenvalues --- 0.29308 0.29900 0.31125 0.31473 0.33082 Eigenvalues --- 0.33167 0.33775 0.34380 0.34605 0.34916 Eigenvalues --- 0.34991 0.35180 0.35231 0.35300 0.35390 Eigenvalues --- 0.35430 0.35455 0.35584 0.35677 0.35905 Eigenvalues --- 0.35978 0.36067 0.38096 0.40447 0.41930 Eigenvalues --- 0.42499 0.44019 0.45756 0.46196 0.46572 Eigenvalues --- 0.46828 0.47807 0.48339 0.49101 0.49777 Eigenvalues --- 0.50863 0.51463 0.52139 0.52702 0.53610 Eigenvalues --- 0.54863 0.56154 0.56886 0.58672 0.62602 Eigenvalues --- 0.64653 0.70598 1.29849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.65915835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.91333 0.08667 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 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D92 -3.12402 0.00000 -0.00000 0.00000 0.00000 -3.12402 D93 3.13493 -0.00000 0.00000 -0.00000 -0.00000 3.13493 D94 -0.00541 -0.00000 0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 -0.00000 -0.00000 0.00000 0.00000 -3.14054 D99 3.12778 -0.00000 0.00000 -0.00000 -0.00000 3.12777 D100 -0.00892 -0.00000 0.00000 -0.00000 -0.00000 -0.00892 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D103 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13538 D104 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 0.00000 -0.00000 0.00000 0.00000 0.00282 D106 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 0.00000 -0.00000 0.00000 0.00000 0.00089 D110 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D111 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 -0.00000 0.00000 0.00000 0.00089 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=-8.451671D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584641 5.330254 7.265215 2 9 0 -1.125416 7.963650 3.821205 3 9 0 3.877709 9.621059 3.833799 4 8 0 3.100393 5.639146 4.899515 5 1 0 3.273687 5.388918 3.970155 6 7 0 5.295544 7.402838 0.961019 7 7 0 4.412887 6.002093 2.487237 8 7 0 4.967166 7.072501 3.096492 9 7 0 2.037914 7.548861 8.475191 10 7 0 -0.336799 9.378616 15.477743 11 6 0 4.632034 6.248128 1.207811 12 6 0 5.484360 7.896154 2.171183 13 6 0 4.926707 7.188461 4.545415 14 6 0 3.519863 6.944324 5.056014 15 6 0 2.407637 8.020045 4.911256 16 6 0 1.048160 7.531974 4.566378 17 6 0 0.103981 8.391335 4.139975 18 6 0 0.340271 9.823151 4.264329 19 6 0 1.629381 10.191004 4.202186 20 6 0 2.656457 9.360464 4.347692 21 6 0 3.044771 7.597288 6.287412 22 6 0 2.261848 6.935267 7.351266 23 6 0 0.958182 5.544106 8.847040 24 6 0 1.299531 6.773126 9.341386 25 6 0 0.947521 7.316332 10.666805 26 6 0 0.338363 6.517518 11.643089 27 6 0 0.004341 7.043574 12.880743 28 6 0 0.282822 8.386622 13.160064 29 6 0 0.896383 9.193143 12.195978 30 6 0 1.225000 8.657220 10.959796 31 6 0 -0.060410 8.936579 14.444091 32 1 0 4.301041 5.570783 0.434183 33 1 0 5.970516 8.827004 2.424544 34 1 0 0.817724 6.479344 4.673700 35 1 0 -0.478046 10.458562 4.597178 36 1 0 3.667893 8.390617 6.688349 37 1 0 0.377314 4.763372 9.315545 38 1 0 0.129618 5.472151 11.442416 39 1 0 -0.466138 6.422509 13.634586 40 1 0 1.110342 10.232221 12.420008 41 1 0 1.700229 9.271558 10.204345 42 1 0 5.298540 8.173787 4.816163 43 1 0 5.571037 6.420339 4.982503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112767 0.000000 3 F 5.953468 5.270524 0.000000 4 O 2.826562 4.942017 4.194711 0.000000 5 H 3.703206 5.099366 4.277201 0.977934 0.000000 6 N 7.603243 7.051518 3.896617 4.841596 4.147129 7 N 5.592801 6.024946 3.898277 2.770101 1.967945 8 N 5.644037 6.199912 2.868045 2.964834 2.542756 9 N 2.567434 5.642542 5.405679 4.190624 5.146633 10 N 9.355575 11.768556 12.385568 11.734429 12.703459 11 C 6.842605 6.551418 4.340677 4.042953 3.195918 12 C 6.909473 6.812948 2.884599 4.268627 3.795999 13 C 4.692510 6.144394 2.743050 2.420988 2.510329 14 C 3.351250 4.913491 2.964249 1.379832 1.912846 15 C 3.667891 3.697817 2.425958 2.479663 2.925498 16 C 3.524075 2.337960 3.592673 2.811661 3.146607 17 C 4.618408 1.340128 3.980828 4.138832 4.369254 18 C 5.544358 2.408805 3.569267 5.052488 5.324837 19 C 5.745524 3.563026 2.348516 4.834207 5.081103 20 C 5.089531 4.065813 1.350353 3.788113 4.036915 21 C 2.868366 4.858688 3.287803 2.400764 3.209202 22 C 1.744156 4.999246 4.711376 2.897269 3.853170 23 C 1.714746 5.954375 7.090682 4.492333 5.400894 24 C 2.544338 6.145739 6.715001 4.925366 5.887567 25 C 3.990144 7.181805 7.783813 6.380396 7.346503 26 C 4.704103 8.088004 9.118330 7.340036 8.292393 27 C 6.080047 9.175953 10.173181 8.675135 9.634578 28 C 6.766488 9.453905 10.071061 9.150082 10.118593 29 C 6.301431 8.702651 8.888051 8.409930 9.369518 30 C 4.984774 7.547514 7.664573 7.025160 7.983357 31 C 8.200490 10.720379 11.338236 10.581241 11.550127 32 H 7.355249 6.829654 5.304840 4.624438 3.686683 33 H 7.409133 7.283425 2.645064 4.952325 4.634893 34 H 2.936753 2.589537 4.465346 2.442848 2.777725 35 H 6.137805 2.691803 4.500752 6.010276 6.337977 36 H 3.746804 5.601662 3.115520 3.330552 4.068682 37 H 2.445986 6.533586 8.117846 5.261507 6.111749 38 H 4.425634 8.115758 9.442070 7.187694 8.107206 39 H 6.779941 9.955511 11.187276 9.467590 10.414212 40 H 7.129245 9.169757 9.041838 9.034072 9.976856 41 H 4.917898 7.102067 6.741471 6.579977 7.511044 42 H 5.279828 6.503945 2.253529 3.356069 3.545597 43 H 4.721273 6.969426 3.798879 2.592534 2.714129 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191230 6.624846 6.143113 0.000000 10 N 15.695932 14.237755 13.665489 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825355 15.431144 12 C 1.320421 2.198957 1.342420 7.192990 14.599593 13 C 3.609694 2.430551 1.454119 4.890618 12.329520 14 C 4.486899 2.878178 2.439435 3.775236 11.375942 15 C 4.932071 3.737516 3.277559 3.613910 11.001286 16 C 5.572752 4.240843 4.210735 4.032210 11.152851 17 C 6.167270 5.196797 5.145750 4.821198 11.389205 18 C 6.428414 5.860439 5.508001 5.077967 11.242628 19 C 5.632032 5.313750 4.699833 5.040476 11.474495 20 C 4.718754 4.221966 3.484200 4.549808 11.525535 21 C 5.785694 4.342548 3.762044 2.408834 9.953408 22 C 7.089231 5.399682 5.043875 1.299943 8.874827 23 C 9.190045 7.252023 7.174730 2.307192 7.768312 24 C 9.305655 7.567485 7.248439 1.377413 6.864476 25 C 10.635557 8.980052 8.574768 2.458903 5.389584 26 C 11.809490 10.034792 9.735407 3.740016 4.831800 27 C 13.046292 11.337766 10.970964 4.878487 3.509018 28 C 13.225427 11.689853 11.177901 5.072497 2.596077 29 C 12.197628 10.807787 10.191616 4.225046 3.510715 30 C 10.868227 9.433800 8.851366 2.839463 4.834405 31 C 14.588757 13.099159 12.550669 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584425 16.196230 33 H 2.150754 3.226493 2.129907 7.328665 14.507670 34 H 5.889628 4.234807 4.478536 4.133288 11.245713 35 H 7.476193 6.945013 6.585424 5.462179 10.934940 36 H 6.035501 4.889725 4.040665 2.560896 9.709127 37 H 10.047580 8.027831 8.066935 3.350035 7.731955 38 H 11.843734 9.940949 9.778417 4.093745 5.635767 39 H 13.956265 12.175591 11.874119 5.844510 3.486047 40 H 12.523169 11.289851 10.572931 4.860288 3.488926 41 H 10.092447 8.809181 8.125903 2.464080 5.654173 42 H 3.931477 3.305229 2.068794 4.940718 12.119321 43 H 4.148919 2.782552 2.084949 5.094643 12.401774 11 12 13 14 15 11 C 0.000000 12 C 2.090583 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065745 3.617662 1.516418 0.000000 15 C 4.669383 4.121840 2.677888 1.554084 0.000000 16 C 5.076651 5.054647 3.893785 2.587352 1.485036 17 C 5.804670 5.750637 4.986980 3.821154 2.457552 18 C 6.367285 5.878454 5.296791 4.361676 2.818459 19 C 5.790378 4.924649 4.472743 3.852775 2.412784 20 C 4.842354 3.857257 3.148131 2.661752 1.475208 21 C 5.490171 4.794189 2.596801 1.472554 1.574315 22 C 6.620572 6.175852 3.877935 2.617416 2.674257 23 C 8.505919 8.401517 6.079233 4.784841 4.870482 24 C 8.805466 8.377696 6.027457 4.829451 4.733789 25 C 10.207315 9.648559 7.302170 6.183552 5.979423 26 C 11.287303 10.867333 8.478210 7.327596 7.201185 27 C 12.581957 12.060356 9.681342 8.578761 8.381054 28 C 12.897486 12.167664 9.859687 8.845015 8.525964 29 C 11.973638 11.100821 8.876563 7.932145 7.531748 30 C 10.607206 9.795973 7.550111 6.561635 6.195923 31 C 14.298458 13.507450 11.221009 10.243213 9.889704 32 H 1.080210 3.134448 4.462126 4.884483 5.443165 33 H 3.150011 1.080287 2.876187 4.058918 4.419165 34 H 5.158954 5.481554 4.171696 2.768380 2.226661 35 H 7.438312 6.928324 6.317246 5.342629 3.791066 36 H 5.962896 4.893754 2.760789 2.185908 2.209894 37 H 9.275909 9.324063 7.023686 5.725013 5.841737 38 H 11.208079 10.977468 8.574754 7.378834 7.371377 39 H 13.433038 12.999602 10.596343 9.473774 9.322403 40 H 12.409218 11.385414 9.264898 8.416916 7.934612 41 H 9.933491 8.985715 6.839075 5.935689 5.484843 42 H 4.143984 2.665995 1.087397 2.175500 2.896549 43 H 3.893544 3.176328 1.093718 2.118320 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746070 2.359984 1.342007 0.000000 20 C 2.444958 2.738154 2.363418 1.328854 0.000000 21 C 2.636793 3.726961 4.044954 3.616471 2.649923 22 C 3.095916 4.133874 4.643438 4.573461 3.880562 23 C 4.720570 5.567120 6.300261 6.604456 6.139451 24 C 4.841460 5.576972 5.999945 6.180783 5.785547 25 C 6.105067 6.668336 6.902507 7.107741 6.857852 26 C 7.184203 7.737108 8.085377 8.398111 8.165704 27 C 8.393853 8.844626 9.059884 9.373603 9.231180 28 C 8.669925 9.021863 9.011161 9.236482 9.178258 29 C 7.809822 8.134493 7.976041 8.089112 8.044964 30 C 6.494093 6.916454 6.853570 6.941276 6.801731 31 C 10.038479 10.319841 10.226148 10.455888 10.464144 32 H 5.612713 6.269269 6.959910 6.533150 5.690509 33 H 5.522150 6.127703 6.006394 4.885280 3.868600 34 H 1.082889 2.109503 3.402440 3.828516 3.433377 35 H 3.300784 2.195727 1.088200 2.160754 3.330642 36 H 3.478941 4.381287 4.359025 3.684825 2.728055 37 H 5.538030 6.326401 7.149652 7.561303 7.141941 38 H 7.236469 7.864346 8.396459 8.771420 8.475790 39 H 9.260475 9.713338 10.000819 10.371255 10.228811 40 H 8.305101 8.541696 8.202162 8.234301 8.265151 41 H 5.936162 6.332407 6.118622 6.072587 5.934869 42 H 4.305815 5.242900 5.254460 4.231886 2.933986 43 H 4.676036 5.872255 6.281386 5.510305 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097034 4.721658 3.024830 2.507393 1.400824 27 C 7.281678 5.973541 4.407832 3.778586 2.421881 28 C 7.448809 6.305959 5.209432 4.268415 2.793507 29 C 6.486407 5.516678 4.953249 3.764002 2.421446 30 C 5.125056 4.130577 3.771791 2.484877 1.400292 31 C 8.829907 7.726985 6.623699 5.706800 4.231904 32 H 6.320224 7.339357 9.052712 9.475915 10.908694 33 H 4.999393 6.450230 8.783471 8.595302 9.769722 34 H 2.968772 3.076154 4.279155 4.701674 6.052662 35 H 4.842935 5.244581 6.654018 6.264960 6.981849 36 H 1.085542 2.129428 4.483872 3.906919 4.937877 37 H 4.931125 3.482382 1.080023 2.211394 2.944257 38 H 6.291931 4.839899 2.725376 2.734147 2.161375 39 H 8.227245 6.869129 5.071575 4.655329 3.406622 40 H 6.949362 6.155325 5.896413 4.634550 3.406265 41 H 4.466916 3.730112 4.035692 2.673466 2.145541 42 H 2.752526 4.145139 6.480887 6.199319 7.341431 43 H 3.077339 4.102063 6.081190 6.113108 7.381802 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724330 32 H 11.926387 13.249439 13.639028 12.769221 11.391956 33 H 11.047010 12.169962 12.157104 11.016433 9.767255 34 H 6.985960 8.266530 8.714483 7.997222 6.665135 35 H 8.114383 8.972864 8.842786 7.825094 6.828477 36 H 6.256494 7.319965 7.303548 6.217660 4.927886 37 H 2.914792 4.248420 5.283673 5.309351 4.310938 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599622 9.713052 9.737731 8.653308 7.387263 43 H 8.470758 9.682910 9.934989 9.031891 7.721380 31 32 33 34 35 31 C 0.000000 32 H 15.054181 0.000000 33 H 13.448181 4.165532 0.000000 34 H 10.112847 5.561698 6.092739 0.000000 35 H 9.972589 8.003786 6.997591 4.185577 0.000000 36 H 8.622636 6.889625 4.865443 3.979352 5.083130 37 H 6.626405 9.743005 9.761296 4.968425 7.445121 38 H 4.587856 11.772498 11.255805 6.877750 8.490632 39 H 2.672165 14.060657 13.148275 9.052569 9.897707 40 H 2.673249 13.250267 11.202912 8.612492 7.985667 41 H 4.602989 10.766431 8.885847 6.258060 6.131409 42 H 11.045234 5.193495 2.568674 4.792614 6.215875 43 H 11.294526 4.798109 3.534794 4.763699 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605905 2.255505 0.000000 39 H 8.319487 4.703006 2.462460 0.000000 40 H 6.540985 6.331140 4.957396 4.298185 0.000000 41 H 4.124316 4.781612 4.293615 4.957497 2.485961 42 H 2.492209 7.489581 8.827447 10.680031 8.921693 43 H 3.227052 6.963875 8.499329 10.550167 9.473370 41 42 43 41 H 0.000000 42 H 6.571563 0.000000 43 H 7.097904 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256890 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049739548 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000003 0.000004 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2341 1830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1994. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2730 93. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001540 -0.000000373 -0.000000190 2 9 -0.000000609 -0.000001954 0.000000404 3 9 -0.000001742 0.000001330 -0.000000091 4 8 0.000001097 0.000000742 -0.000000128 5 1 0.000001156 0.000000990 -0.000000306 6 7 -0.000000618 0.000002469 -0.000000347 7 7 0.000000528 0.000001687 -0.000000196 8 7 -0.000000030 0.000002008 -0.000000361 9 7 0.000000173 -0.000000053 0.000000188 10 7 -0.000000215 -0.000002217 0.000000547 11 6 0.000000502 0.000002442 -0.000000517 12 6 -0.000000912 0.000002563 -0.000000701 13 6 0.000000010 0.000002053 -0.000000331 14 6 0.000000180 0.000000682 -0.000000169 15 6 -0.000000683 0.000000625 0.000000269 16 6 -0.000000057 -0.000000665 0.000000167 17 6 -0.000000815 -0.000001431 0.000000295 18 6 -0.000001989 -0.000000575 0.000000260 19 6 -0.000002053 -0.000000619 0.000000390 20 6 -0.000001315 0.000000590 -0.000000000 21 6 -0.000000021 0.000000779 -0.000000465 22 6 0.000000407 -0.000000154 -0.000000029 23 6 0.000001481 -0.000001072 0.000000112 24 6 0.000000967 -0.000000658 -0.000000072 25 6 0.000000581 -0.000001123 0.000000033 26 6 0.000001182 -0.000001654 0.000000341 27 6 0.000001006 -0.000001902 0.000000165 28 6 0.000000180 -0.000001459 0.000000516 29 6 -0.000000441 -0.000001298 0.000000245 30 6 -0.000000254 -0.000000637 0.000000291 31 6 0.000000068 -0.000002231 -0.000000172 32 1 0.000000616 0.000001879 -0.000000242 33 1 -0.000001323 0.000002770 -0.000000361 34 1 0.000000463 -0.000000661 0.000000098 35 1 -0.000002204 -0.000001663 0.000000473 36 1 -0.000000570 0.000000923 -0.000000091 37 1 0.000002189 -0.000001319 -0.000000016 38 1 0.000001962 -0.000001628 0.000000073 39 1 0.000001559 -0.000002199 0.000000181 40 1 -0.000001108 -0.000001139 0.000000285 41 1 -0.000000738 -0.000000581 0.000000229 42 1 -0.000000662 0.000002234 -0.000000345 43 1 0.000000512 0.000002496 -0.000000432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002770 RMS 0.000001097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000436 RMS 0.000000082 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= 3.37D-11 DEPred=-8.45D-12 R=-3.98D+00 Trust test=-3.98D+00 RLast= 5.21D-05 DXMaxT set to 7.50D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00143 0.00213 0.00511 0.01056 0.01113 Eigenvalues --- 0.01331 0.01466 0.01564 0.01726 0.01792 Eigenvalues --- 0.01828 0.01892 0.01918 0.02034 0.02085 Eigenvalues --- 0.02102 0.02146 0.02151 0.02185 0.02187 Eigenvalues --- 0.02206 0.02210 0.02217 0.02373 0.02409 Eigenvalues --- 0.02452 0.02513 0.02561 0.02607 0.02646 Eigenvalues --- 0.02979 0.03289 0.04605 0.05421 0.05636 Eigenvalues --- 0.05866 0.06000 0.06313 0.07282 0.07534 Eigenvalues --- 0.08227 0.09074 0.09190 0.10685 0.12659 Eigenvalues --- 0.13085 0.14243 0.15791 0.15896 0.15976 Eigenvalues --- 0.15992 0.16001 0.16006 0.16064 0.16107 Eigenvalues --- 0.16510 0.16985 0.17744 0.20391 0.21108 Eigenvalues --- 0.21981 0.22227 0.22796 0.22914 0.23690 Eigenvalues --- 0.23726 0.24038 0.24265 0.24620 0.24892 Eigenvalues --- 0.25006 0.25352 0.25964 0.26400 0.27785 Eigenvalues --- 0.29194 0.29855 0.30735 0.31559 0.32992 Eigenvalues --- 0.33171 0.33690 0.34373 0.34598 0.34905 Eigenvalues --- 0.34991 0.35168 0.35226 0.35301 0.35389 Eigenvalues --- 0.35426 0.35455 0.35570 0.35668 0.35902 Eigenvalues --- 0.35978 0.36074 0.37992 0.40645 0.42002 Eigenvalues --- 0.42495 0.43691 0.45754 0.46262 0.46474 Eigenvalues --- 0.46867 0.47827 0.48300 0.48935 0.49796 Eigenvalues --- 0.50779 0.50855 0.52040 0.52369 0.53629 Eigenvalues --- 0.54789 0.55916 0.56889 0.58667 0.62421 Eigenvalues --- 0.64693 0.70482 1.29879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.13688101D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43043522D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 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2.58512 R35 2.04095 -0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 -0.00000 -0.00000 2.64318 R44 2.71818 -0.00000 0.00000 -0.00000 -0.00000 2.71818 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 -0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 -0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 -0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 -0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A7 2.27656 0.00000 0.00000 0.00000 0.00000 2.27656 A8 1.95004 -0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 -0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 -0.00000 0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90266 -0.00000 0.00000 -0.00000 -0.00000 1.90266 A18 1.95982 -0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 -0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97809 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00005 A24 2.11901 -0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A26 2.03678 0.00000 0.00000 -0.00000 -0.00000 2.03678 A27 2.14578 -0.00000 0.00000 -0.00000 -0.00000 2.14578 A28 1.94370 0.00000 0.00000 -0.00000 -0.00000 1.94370 A29 2.07743 -0.00000 0.00000 -0.00000 -0.00000 2.07743 A30 2.10560 0.00000 0.00000 0.00000 0.00000 2.10561 A31 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A32 2.08434 -0.00000 0.00000 -0.00000 -0.00000 2.08434 A33 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11192 0.00000 0.00000 0.00000 0.00000 2.11192 A35 2.07472 -0.00000 0.00000 -0.00000 -0.00000 2.07472 A36 2.07919 0.00000 0.00000 0.00000 0.00000 2.07919 A37 2.00572 -0.00000 0.00000 -0.00000 -0.00000 2.00572 A38 2.06932 0.00000 0.00000 0.00000 0.00000 2.06932 A39 2.18519 0.00000 0.00000 0.00000 0.00000 2.18519 A40 2.17250 0.00000 0.00000 0.00000 0.00000 2.17251 A41 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A42 2.13735 0.00000 0.00000 0.00000 0.00000 2.13735 A43 2.07073 -0.00000 0.00000 -0.00000 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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 0.000027 0.000004 NO Predicted change in Energy=-1.770547D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584621 5.330266 7.265206 2 9 0 -1.125424 7.963629 3.821194 3 9 0 3.877689 9.621062 3.833778 4 8 0 3.100398 5.639151 4.899518 5 1 0 3.273704 5.388918 3.970162 6 7 0 5.295558 7.402830 0.961024 7 7 0 4.412917 6.002083 2.487250 8 7 0 4.967175 7.072506 3.096499 9 7 0 2.037908 7.548867 8.475190 10 7 0 -0.336764 9.378600 15.477761 11 6 0 4.632066 6.248112 1.207823 12 6 0 5.484360 7.896160 2.171186 13 6 0 4.926704 7.188478 4.545421 14 6 0 3.519859 6.944332 5.056013 15 6 0 2.407627 8.020047 4.911250 16 6 0 1.048153 7.531967 4.566371 17 6 0 0.103969 8.391322 4.139965 18 6 0 0.340251 9.823140 4.264314 19 6 0 1.629359 10.190997 4.202172 20 6 0 2.656440 9.360465 4.347679 21 6 0 3.044760 7.597298 6.287408 22 6 0 2.261838 6.935275 7.351262 23 6 0 0.958165 5.544117 8.847032 24 6 0 1.299523 6.773133 9.341383 25 6 0 0.947519 7.316335 10.666806 26 6 0 0.338332 6.517528 11.643077 27 6 0 0.004318 7.043579 12.880735 28 6 0 0.282839 8.386616 13.160073 29 6 0 0.896428 9.193130 12.195999 30 6 0 1.225036 8.657211 10.959813 31 6 0 -0.060384 8.936568 14.444104 32 1 0 4.301089 5.570754 0.434199 33 1 0 5.970501 8.827018 2.424541 34 1 0 0.817723 6.479336 4.673694 35 1 0 -0.478071 10.458548 4.597161 36 1 0 3.667878 8.390629 6.688346 37 1 0 0.377296 4.763383 9.315535 38 1 0 0.129556 5.472170 11.442391 39 1 0 -0.466185 6.422520 13.634567 40 1 0 1.110419 10.232199 12.420043 41 1 0 1.700288 9.271544 10.204372 42 1 0 5.298524 8.173811 4.816163 43 1 0 5.571039 6.420368 4.982520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112745 0.000000 3 F 5.953468 5.270520 0.000000 4 O 2.826565 4.942019 4.194710 0.000000 5 H 3.703209 5.099378 4.277200 0.977934 0.000000 6 N 7.603241 7.051531 3.896617 4.841593 4.147125 7 N 5.592804 6.024972 3.898284 2.770102 1.967944 8 N 5.644040 6.199923 2.868048 2.964833 2.542754 9 N 2.567434 5.642550 5.405690 4.190623 5.146634 10 N 9.355575 11.768588 12.385586 11.734427 12.703459 11 C 6.842605 6.551443 4.340682 4.042951 3.195916 12 C 6.909473 6.812953 2.884596 4.268625 3.795995 13 C 4.692515 6.144397 2.743051 2.420989 2.510328 14 C 3.351251 4.913492 2.964251 1.379832 1.912846 15 C 3.667883 3.697818 2.425959 2.479664 2.925504 16 C 3.524059 2.337960 3.592671 2.811663 3.146617 17 C 4.618389 1.340128 3.980825 4.138834 4.369265 18 C 5.544342 2.408805 3.569267 5.052491 5.324847 19 C 5.745510 3.563024 2.348516 4.834206 5.081108 20 C 5.089524 4.065813 1.350353 3.788113 4.036920 21 C 2.868366 4.858687 3.287810 2.400765 3.209203 22 C 1.744156 4.999243 4.711382 2.897269 3.853172 23 C 1.714746 5.954362 7.090686 4.492334 5.400896 24 C 2.544338 6.145741 6.715010 4.925366 5.887568 25 C 3.990144 7.181816 7.783825 6.380395 7.346504 26 C 4.704103 8.087994 9.118340 7.340037 8.292394 27 C 6.080047 9.175952 10.173193 8.675134 9.634579 28 C 6.766489 9.453929 10.071077 9.150080 10.118594 29 C 6.301432 8.702696 8.888070 8.409928 9.369518 30 C 4.984775 7.547556 7.664591 7.025158 7.983358 31 C 8.200490 10.720407 11.338252 10.581239 11.550127 32 H 7.355248 6.829687 5.304846 4.624436 3.686680 33 H 7.409133 7.283422 2.645055 4.952322 4.634888 34 H 2.936738 2.589537 4.465343 2.442849 2.777735 35 H 6.137787 2.691805 4.500753 6.010278 6.337987 36 H 3.746805 5.601663 3.115533 3.330551 4.068682 37 H 2.445985 6.533569 8.117848 5.261508 6.111751 38 H 4.425633 8.115724 9.442076 7.187696 8.107207 39 H 6.779940 9.955496 11.187287 9.467590 10.414213 40 H 7.129247 9.169821 9.041860 9.034069 9.976857 41 H 4.917900 7.102130 6.741492 6.579974 7.511045 42 H 5.279833 6.503941 2.253528 3.356070 3.545595 43 H 4.721282 6.969430 3.798880 2.592538 2.714131 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624849 6.143113 0.000000 10 N 15.695934 14.237756 13.665485 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825358 15.431149 12 C 1.320421 2.198957 1.342420 7.192990 14.599591 13 C 3.609695 2.430551 1.454119 4.890614 12.329508 14 C 4.486899 2.878182 2.439436 3.775236 11.375940 15 C 4.932077 3.737531 3.277566 3.613913 11.001295 16 C 5.572760 4.240863 4.210743 4.032216 11.152869 17 C 6.167283 5.196821 5.145762 4.821206 11.389231 18 C 6.428429 5.860464 5.508013 5.077976 11.242658 19 C 5.632045 5.313770 4.699842 5.040481 11.474517 20 C 4.718762 4.221982 3.484208 4.549814 11.525550 21 C 5.785696 4.342553 3.762045 2.408835 9.953408 22 C 7.089232 5.399685 5.043877 1.299943 8.874826 23 C 9.190045 7.252026 7.174731 2.307192 7.768311 24 C 9.305656 7.567488 7.248439 1.377413 6.864476 25 C 10.635559 8.980054 8.574767 2.458902 5.389583 26 C 11.809492 10.034794 9.735409 3.740018 4.831799 27 C 13.046294 11.337768 10.970965 4.878487 3.509017 28 C 13.225430 11.689854 11.177899 5.072497 2.596077 29 C 12.197630 10.807788 10.191611 4.225045 3.510715 30 C 10.868229 9.433802 8.851362 2.839462 4.834405 31 C 14.588760 13.099159 12.550666 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584430 16.196237 33 H 2.150754 3.226493 2.129907 7.328663 14.507666 34 H 5.889632 4.234823 4.478542 4.133294 11.245730 35 H 7.476209 6.945038 6.585436 5.462188 10.934976 36 H 6.035504 4.889728 4.040667 2.560893 9.709122 37 H 10.047579 8.027833 8.066936 3.350035 7.731955 38 H 11.843736 9.940953 9.778422 4.093747 5.635766 39 H 13.956267 12.175594 11.874121 5.844512 3.486047 40 H 12.523172 11.289852 10.572923 4.860286 3.488926 41 H 10.092450 8.809183 8.125896 2.464077 5.654172 42 H 3.931477 3.305229 2.068794 4.940713 12.119309 43 H 4.148922 2.782550 2.084949 5.094631 12.401748 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539446 0.000000 14 C 4.065747 3.617661 1.516418 0.000000 15 C 4.669395 4.121842 2.677888 1.554084 0.000000 16 C 5.076668 5.054649 3.893787 2.587353 1.485037 17 C 5.804693 5.750642 4.986982 3.821155 2.457553 18 C 6.367311 5.878461 5.296793 4.361678 2.818460 19 C 5.790399 4.924654 4.472742 3.852774 2.412782 20 C 4.842369 3.857259 3.148130 2.661753 1.475208 21 C 5.490175 4.794189 2.596799 1.472554 1.574314 22 C 6.620576 6.175851 3.877934 2.617416 2.674256 23 C 8.505920 8.401516 6.079234 4.784841 4.870478 24 C 8.805469 8.377695 6.027454 4.829451 4.733790 25 C 10.207318 9.648559 7.302165 6.183551 5.979427 26 C 11.287306 10.867334 8.478211 7.327597 7.201184 27 C 12.581959 12.060357 9.681340 8.578762 8.381055 28 C 12.897491 12.167663 9.859678 8.845014 8.525971 29 C 11.973644 11.100817 8.876548 7.932142 7.531761 30 C 10.607211 9.795969 7.550096 6.561632 6.195936 31 C 14.298462 13.507448 11.220998 10.243212 9.889712 32 H 1.080210 3.134448 4.462125 4.884486 5.443180 33 H 3.150011 1.080287 2.876187 4.058916 4.419162 34 H 5.158967 5.481554 4.171697 2.768380 2.226661 35 H 7.438339 6.928331 6.317247 5.342630 3.791067 36 H 5.962900 4.893756 2.760786 2.185908 2.209894 37 H 9.275909 9.324062 7.023688 5.725013 5.841733 38 H 11.208080 10.977472 8.574762 7.378837 7.371370 39 H 13.433040 12.999604 10.596345 9.473775 9.322401 40 H 12.409224 11.385408 9.264877 8.416912 7.934630 41 H 9.933497 8.985709 6.839053 5.935684 5.484863 42 H 4.143983 2.665995 1.087397 2.175499 2.896545 43 H 3.893543 3.176331 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726960 4.044954 3.616468 2.649924 22 C 3.095915 4.133872 4.643437 4.573459 3.880563 23 C 4.720562 5.567110 6.300252 6.604448 6.139449 24 C 4.841462 5.576973 5.999948 6.180783 5.785550 25 C 6.105074 6.668345 6.902517 7.107748 6.857859 26 C 7.184198 7.737100 8.085371 8.398107 8.165705 27 C 8.393853 8.844626 9.059886 9.373605 9.231184 28 C 8.669939 9.021883 9.011184 9.236499 9.178271 29 C 7.809847 8.134530 7.976082 8.089141 8.044984 30 C 6.494118 6.916489 6.853608 6.941303 6.801750 31 C 10.038495 10.319864 10.226175 10.455908 10.464158 32 H 5.612734 6.269299 6.959942 6.533176 5.690527 33 H 5.522146 6.127699 6.006392 4.885276 3.868595 34 H 1.082889 2.109503 3.402440 3.828513 3.433376 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478942 4.381288 4.359027 3.684826 2.728059 37 H 5.538020 6.326387 7.149640 7.561293 7.141937 38 H 7.236452 7.864320 8.396435 8.771403 8.475784 39 H 9.260468 9.713327 10.000810 10.371249 10.228812 40 H 8.305137 8.541749 8.202220 8.234344 8.265178 41 H 5.936200 6.332461 6.118681 6.072630 5.934896 42 H 4.305812 5.242896 5.254455 4.231879 2.933979 43 H 4.676038 5.872258 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097036 4.721659 3.024829 2.507393 1.400824 27 C 7.281680 5.973542 4.407831 3.778586 2.421881 28 C 7.448809 6.305958 5.209433 4.268415 2.793507 29 C 6.486406 5.516678 4.953251 3.764002 2.421447 30 C 5.125054 4.130576 3.771793 2.484878 1.400292 31 C 8.829907 7.726985 6.623699 5.706800 4.231903 32 H 6.320228 7.339361 9.052712 9.475918 10.908699 33 H 4.999391 6.450229 8.783470 8.595300 9.769720 34 H 2.968771 3.076153 4.279149 4.701677 6.052669 35 H 4.842935 5.244580 6.654007 6.264963 6.981861 36 H 1.085542 2.129428 4.483872 3.906918 4.937874 37 H 4.931125 3.482382 1.080023 2.211394 2.944257 38 H 6.291934 4.839901 2.725373 2.734148 2.161375 39 H 8.227247 6.869130 5.071573 4.655329 3.406622 40 H 6.949359 6.155324 5.896414 4.634550 3.406265 41 H 4.466913 3.730111 4.035695 2.673466 2.145541 42 H 2.752523 4.145138 6.480889 6.199317 7.341426 43 H 3.077334 4.102058 6.081191 6.113099 7.381788 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789964 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926389 13.249442 13.639035 12.769231 11.391964 33 H 11.047012 12.169963 12.157101 11.016426 9.767248 34 H 6.985956 8.266531 8.714497 7.997247 6.665159 35 H 8.114375 8.972865 8.842813 7.825143 6.828523 36 H 6.256496 7.319966 7.303544 6.217651 4.927877 37 H 2.914789 4.248418 5.283674 5.309353 4.310941 38 H 1.084729 2.133974 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599625 9.713052 9.737722 8.653291 7.387247 43 H 8.470755 9.682902 9.934967 9.031859 7.721350 31 32 33 34 35 31 C 0.000000 32 H 15.054188 0.000000 33 H 13.448177 4.165531 0.000000 34 H 10.112862 5.561714 6.092735 0.000000 35 H 9.972621 8.003820 6.997588 4.185578 0.000000 36 H 8.622631 6.889630 4.865443 3.979353 5.083131 37 H 6.626406 9.743004 9.761295 4.968417 7.445106 38 H 4.587855 11.772497 11.255810 6.877733 8.490603 39 H 2.672164 14.060658 13.148278 9.052563 9.897695 40 H 2.673248 13.250279 11.202901 8.612525 7.985738 41 H 4.602988 10.766442 8.885837 6.258095 6.131479 42 H 11.045223 5.193494 2.568674 4.792611 6.215869 43 H 11.294501 4.798108 3.534797 4.763703 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605912 2.255497 0.000000 39 H 8.319490 4.703003 2.462460 0.000000 40 H 6.540973 6.331144 4.957396 4.298185 0.000000 41 H 4.124301 4.781616 4.293615 4.957497 2.485961 42 H 2.492206 7.489584 8.827457 10.680035 8.921670 43 H 3.227041 6.963878 8.499338 10.550166 9.473328 41 42 43 41 H 0.000000 42 H 6.571539 0.000000 43 H 7.097863 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256881 0.0636731 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7043937928 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000002 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2230 2146. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2254 2134. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001580 -0.000000301 -0.000000047 2 9 -0.000000506 -0.000001960 0.000000427 3 9 -0.000001631 0.000001378 -0.000000070 4 8 0.000001117 0.000000714 -0.000000220 5 1 0.000001105 0.000000988 -0.000000302 6 7 -0.000000522 0.000002494 -0.000000286 7 7 0.000000487 0.000001862 -0.000000352 8 7 -0.000000136 0.000002107 -0.000000446 9 7 0.000000301 -0.000000194 -0.000000042 10 7 -0.000000239 -0.000002236 0.000000392 11 6 0.000000187 0.000001995 -0.000000414 12 6 -0.000000683 0.000002614 -0.000000306 13 6 0.000000080 0.000001998 -0.000000359 14 6 0.000000195 0.000000878 -0.000000182 15 6 -0.000000505 0.000000390 0.000000063 16 6 -0.000000162 -0.000000626 0.000000099 17 6 -0.000001014 -0.000001126 0.000000208 18 6 -0.000001716 -0.000001029 0.000000430 19 6 -0.000002051 -0.000000356 0.000000272 20 6 -0.000001679 0.000000627 -0.000000058 21 6 -0.000000046 0.000000654 -0.000000097 22 6 0.000000493 -0.000000000 -0.000000148 23 6 0.000001602 -0.000001015 0.000000077 24 6 0.000000701 -0.000000807 0.000000052 25 6 0.000000641 -0.000001119 0.000000142 26 6 0.000001236 -0.000001543 0.000000192 27 6 0.000001117 -0.000001952 0.000000184 28 6 0.000000162 -0.000001680 0.000000282 29 6 -0.000000481 -0.000001182 0.000000166 30 6 -0.000000221 -0.000000844 0.000000199 31 6 -0.000000017 -0.000002022 0.000000413 32 1 0.000000578 0.000001871 -0.000000394 33 1 -0.000001344 0.000002846 -0.000000369 34 1 0.000000459 -0.000000762 0.000000068 35 1 -0.000002194 -0.000001617 0.000000502 36 1 -0.000000583 0.000001059 -0.000000100 37 1 0.000002187 -0.000001348 0.000000016 38 1 0.000001977 -0.000001673 0.000000103 39 1 0.000001581 -0.000002227 0.000000236 40 1 -0.000001171 -0.000001043 0.000000293 41 1 -0.000000797 -0.000000519 0.000000157 42 1 -0.000000625 0.000002262 -0.000000320 43 1 0.000000538 0.000002445 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002846 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 0.000000230 RMS 0.000000062 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 28 DE= -3.23D-11 DEPred=-1.77D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 7.43D-05 DXMaxT set to 7.50D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00129 0.00237 0.00407 0.01059 0.01127 Eigenvalues --- 0.01333 0.01476 0.01568 0.01735 0.01793 Eigenvalues --- 0.01824 0.01892 0.01910 0.02035 0.02084 Eigenvalues --- 0.02101 0.02145 0.02150 0.02184 0.02192 Eigenvalues --- 0.02205 0.02213 0.02221 0.02362 0.02400 Eigenvalues --- 0.02463 0.02513 0.02557 0.02601 0.02645 Eigenvalues --- 0.03018 0.03349 0.04567 0.05425 0.05649 Eigenvalues --- 0.05858 0.06074 0.06313 0.07243 0.07585 Eigenvalues --- 0.08322 0.09047 0.09201 0.10753 0.12829 Eigenvalues --- 0.13137 0.14335 0.15795 0.15900 0.15982 Eigenvalues --- 0.15992 0.16001 0.16007 0.16059 0.16104 Eigenvalues --- 0.16521 0.16971 0.17757 0.20450 0.21241 Eigenvalues --- 0.21990 0.22232 0.22754 0.22905 0.23678 Eigenvalues --- 0.23739 0.24024 0.24253 0.24639 0.24867 Eigenvalues --- 0.25003 0.25275 0.26000 0.26371 0.28067 Eigenvalues --- 0.29431 0.29850 0.30987 0.31611 0.33075 Eigenvalues --- 0.33237 0.33887 0.34347 0.34598 0.34915 Eigenvalues --- 0.34996 0.35162 0.35232 0.35300 0.35386 Eigenvalues --- 0.35431 0.35467 0.35576 0.35659 0.35904 Eigenvalues --- 0.35982 0.36081 0.38006 0.40440 0.42000 Eigenvalues --- 0.42500 0.44043 0.45749 0.46083 0.46401 Eigenvalues --- 0.46870 0.47818 0.48363 0.49107 0.49575 Eigenvalues --- 0.50631 0.51168 0.52135 0.52244 0.53561 Eigenvalues --- 0.54838 0.55740 0.56929 0.58695 0.62106 Eigenvalues --- 0.64649 0.69660 1.29848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-9.08181310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42138 0.57862 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 -0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 0.00000 0.00000 2.74789 R13 2.45654 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0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 -0.00000 0.00000 -0.00000 0.00089 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 0.000013 0.000004 NO Predicted change in Energy=-1.753300D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584625 5.330263 7.265209 2 9 0 -1.125419 7.963641 3.821192 3 9 0 3.877700 9.621060 3.833787 4 8 0 3.100394 5.639150 4.899518 5 1 0 3.273695 5.388919 3.970159 6 7 0 5.295553 7.402831 0.961023 7 7 0 4.412906 6.002085 2.487246 8 7 0 4.967171 7.072502 3.096498 9 7 0 2.037909 7.548865 8.475190 10 7 0 -0.336775 9.378603 15.477756 11 6 0 4.632054 6.248116 1.207820 12 6 0 5.484360 7.896156 2.171186 13 6 0 4.926704 7.188470 4.545420 14 6 0 3.519859 6.944329 5.056014 15 6 0 2.407631 8.020048 4.911252 16 6 0 1.048156 7.531972 4.566372 17 6 0 0.103975 8.391330 4.139964 18 6 0 0.340261 9.823148 4.264314 19 6 0 1.629370 10.191001 4.202174 20 6 0 2.656449 9.360466 4.347683 21 6 0 3.044762 7.597295 6.287409 22 6 0 2.261839 6.935273 7.351263 23 6 0 0.958169 5.544114 8.847035 24 6 0 1.299525 6.773131 9.341384 25 6 0 0.947519 7.316334 10.666806 26 6 0 0.338351 6.517522 11.643085 27 6 0 0.004335 7.043574 12.880742 28 6 0 0.282834 8.386616 13.160071 29 6 0 0.896404 9.193136 12.195990 30 6 0 1.225015 8.657216 10.959805 31 6 0 -0.060392 8.936570 14.444101 32 1 0 4.301071 5.570763 0.434194 33 1 0 5.970507 8.827011 2.424543 34 1 0 0.817722 6.479342 4.673694 35 1 0 -0.478059 10.458557 4.597161 36 1 0 3.667882 8.390625 6.688347 37 1 0 0.377300 4.763380 9.315539 38 1 0 0.129593 5.472158 11.442406 39 1 0 -0.466153 6.422510 13.634580 40 1 0 1.110377 10.232210 12.420027 41 1 0 1.700253 9.271553 10.204359 42 1 0 5.298530 8.173800 4.816164 43 1 0 5.571037 6.420355 4.982515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112755 0.000000 3 F 5.953468 5.270521 0.000000 4 O 2.826563 4.942018 4.194710 0.000000 5 H 3.703208 5.099372 4.277200 0.977934 0.000000 6 N 7.603241 7.051522 3.896616 4.841594 4.147126 7 N 5.592802 6.024961 3.898282 2.770101 1.967944 8 N 5.644038 6.199917 2.868047 2.964834 2.542754 9 N 2.567434 5.642551 5.405687 4.190623 5.146634 10 N 9.355574 11.768583 12.385581 11.734427 12.703459 11 C 6.842605 6.551431 4.340680 4.042952 3.195916 12 C 6.909472 6.812948 2.884596 4.268625 3.795996 13 C 4.692513 6.144395 2.743050 2.420989 2.510329 14 C 3.351250 4.913491 2.964250 1.379832 1.912846 15 C 3.667886 3.697818 2.425958 2.479664 2.925502 16 C 3.524066 2.337960 3.592672 2.811662 3.146613 17 C 4.618398 1.340128 3.980826 4.138833 4.369260 18 C 5.544350 2.408805 3.569267 5.052490 5.324843 19 C 5.745516 3.563025 2.348516 4.834206 5.081105 20 C 5.089527 4.065813 1.350353 3.788113 4.036918 21 C 2.868366 4.858688 3.287807 2.400764 3.209203 22 C 1.744156 4.999246 4.711380 2.897269 3.853171 23 C 1.714746 5.954372 7.090685 4.492333 5.400895 24 C 2.544337 6.145745 6.715007 4.925365 5.887567 25 C 3.990144 7.181818 7.783821 6.380395 7.346503 26 C 4.704103 8.088009 9.118338 7.340035 8.292393 27 C 6.080047 9.175964 10.173190 8.675133 9.634578 28 C 6.766488 9.453928 10.071072 9.150080 10.118593 29 C 6.301432 8.702682 8.888064 8.409929 9.369518 30 C 4.984775 7.547542 7.664585 7.025159 7.983358 31 C 8.200489 10.720404 11.338248 10.581239 11.550126 32 H 7.355248 6.829671 5.304845 4.624436 3.686681 33 H 7.409132 7.283420 2.645057 4.952323 4.634889 34 H 2.936744 2.589537 4.465345 2.442849 2.777731 35 H 6.137796 2.691805 4.500753 6.010277 6.337983 36 H 3.746804 5.601664 3.115527 3.330551 4.068682 37 H 2.445985 6.533581 8.117848 5.261507 6.111750 38 H 4.425633 8.115752 9.442075 7.187693 8.107205 39 H 6.779940 9.955516 11.187284 9.467588 10.414212 40 H 7.129246 9.169796 9.041853 9.034071 9.976857 41 H 4.917899 7.102103 6.741485 6.579976 7.511046 42 H 5.279831 6.503942 2.253528 3.356070 3.545595 43 H 4.721278 6.969428 3.798879 2.592536 2.714130 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624848 6.143113 0.000000 10 N 15.695934 14.237756 13.665486 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825357 15.431147 12 C 1.320421 2.198957 1.342420 7.192990 14.599592 13 C 3.609695 2.430551 1.454119 4.890615 12.329512 14 C 4.486899 2.878181 2.439436 3.775236 11.375941 15 C 4.932074 3.737526 3.277564 3.613913 11.001293 16 C 5.572755 4.240856 4.210740 4.032215 11.152865 17 C 6.167275 5.196812 5.145756 4.821206 11.389227 18 C 6.428420 5.860454 5.508008 5.077976 11.242654 19 C 5.632038 5.313762 4.699837 5.040482 11.474514 20 C 4.718757 4.221977 3.484205 4.549813 11.525547 21 C 5.785695 4.342551 3.762045 2.408835 9.953408 22 C 7.089231 5.399684 5.043876 1.299943 8.874826 23 C 9.190044 7.252024 7.174730 2.307192 7.768311 24 C 9.305655 7.567487 7.248439 1.377413 6.864476 25 C 10.635558 8.980053 8.574767 2.458903 5.389583 26 C 11.809491 10.034792 9.735406 3.740017 4.831799 27 C 13.046293 11.337767 10.970963 4.878487 3.509017 28 C 13.225429 11.689854 11.177899 5.072497 2.596077 29 C 12.197630 10.807789 10.191614 4.225046 3.510715 30 C 10.868229 9.433802 8.851365 2.839463 4.834405 31 C 14.588759 13.099159 12.550667 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584428 16.196234 33 H 2.150754 3.226493 2.129907 7.328663 14.507668 34 H 5.889629 4.234817 4.478540 4.133292 11.245725 35 H 7.476200 6.945029 6.585431 5.462189 10.934972 36 H 6.035503 4.889727 4.040666 2.560894 9.709124 37 H 10.047579 8.027832 8.066935 3.350035 7.731954 38 H 11.843733 9.940949 9.778417 4.093745 5.635767 39 H 13.956265 12.175591 11.874118 5.844511 3.486047 40 H 12.523173 11.289853 10.572929 4.860287 3.488925 41 H 10.092450 8.809184 8.125901 2.464080 5.654172 42 H 3.931477 3.305229 2.068794 4.940715 12.119314 43 H 4.148921 2.782550 2.084949 5.094635 12.401756 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539446 0.000000 14 C 4.065746 3.617661 1.516418 0.000000 15 C 4.669391 4.121841 2.677888 1.554084 0.000000 16 C 5.076661 5.054647 3.893786 2.587352 1.485036 17 C 5.804683 5.750637 4.986981 3.821155 2.457553 18 C 6.367299 5.878456 5.296792 4.361677 2.818460 19 C 5.790389 4.924650 4.472742 3.852774 2.412783 20 C 4.842363 3.857256 3.148130 2.661752 1.475208 21 C 5.490174 4.794189 2.596800 1.472554 1.574314 22 C 6.620574 6.175851 3.877934 2.617416 2.674256 23 C 8.505919 8.401516 6.079233 4.784841 4.870480 24 C 8.805468 8.377695 6.027455 4.829450 4.733791 25 C 10.207317 9.648559 7.302166 6.183552 5.979427 26 C 11.287304 10.867332 8.478208 7.327596 7.201186 27 C 12.581958 12.060355 9.681339 8.578761 8.381057 28 C 12.897489 12.167663 9.859681 8.845014 8.525970 29 C 11.973643 11.100820 8.876555 7.932144 7.531757 30 C 10.607210 9.795972 7.550103 6.561634 6.195931 31 C 14.298461 13.507449 11.221001 10.243212 9.889710 32 H 1.080210 3.134448 4.462126 4.884485 5.443175 33 H 3.150011 1.080287 2.876187 4.058916 4.419162 34 H 5.158962 5.481553 4.171697 2.768380 2.226661 35 H 7.438327 6.928326 6.317247 5.342630 3.791067 36 H 5.962898 4.893755 2.760787 2.185908 2.209894 37 H 9.275909 9.324062 7.023687 5.725013 5.841735 38 H 11.208078 10.977468 8.574755 7.378834 7.371375 39 H 13.433038 12.999602 10.596341 9.473773 9.322404 40 H 12.409223 11.385413 9.264888 8.416915 7.934623 41 H 9.933496 8.985714 6.839065 5.935688 5.484854 42 H 4.143983 2.665995 1.087397 2.175499 2.896547 43 H 3.893544 3.176330 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726961 4.044955 3.616470 2.649924 22 C 3.095916 4.133875 4.643440 4.573461 3.880563 23 C 4.720567 5.567118 6.300260 6.604454 6.139452 24 C 4.841464 5.576977 5.999952 6.180786 5.785550 25 C 6.105074 6.668347 6.902520 7.107750 6.857859 26 C 7.184205 7.737112 8.085383 8.398115 8.165709 27 C 8.393858 8.844635 9.059895 9.373611 9.231186 28 C 8.669937 9.021881 9.011183 9.236498 9.178269 29 C 7.809838 8.134518 7.976070 8.089133 8.044979 30 C 6.494109 6.916477 6.853596 6.941295 6.801744 31 C 10.038491 10.319861 10.226172 10.455906 10.464156 32 H 5.612725 6.269285 6.959929 6.533165 5.690520 33 H 5.522146 6.127698 6.006390 4.885275 3.868595 34 H 1.082889 2.109503 3.402440 3.828514 3.433376 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478942 4.381289 4.359028 3.684827 2.728058 37 H 5.538026 6.326397 7.149649 7.561300 7.141940 38 H 7.236466 7.864341 8.396457 8.771418 8.475790 39 H 9.260477 9.713343 10.000826 10.371260 10.228816 40 H 8.305123 8.541729 8.202199 8.234329 8.265169 41 H 5.936183 6.332438 6.118657 6.072613 5.934885 42 H 4.305813 5.242897 5.254457 4.231881 2.933981 43 H 4.676037 5.872256 6.281387 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097035 4.721658 3.024829 2.507393 1.400824 27 C 7.281679 5.973541 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209432 4.268415 2.793507 29 C 6.486407 5.516678 4.953250 3.764002 2.421446 30 C 5.125056 4.130577 3.771792 2.484878 1.400292 31 C 8.829907 7.726985 6.623698 5.706800 4.231903 32 H 6.320227 7.339359 9.052712 9.475917 10.908697 33 H 4.999391 6.450229 8.783470 8.595300 9.769721 34 H 2.968772 3.076154 4.279153 4.701678 6.052668 35 H 4.842936 5.244583 6.654017 6.264968 6.981865 36 H 1.085542 2.129428 4.483872 3.906918 4.937875 37 H 4.931125 3.482382 1.080023 2.211394 2.944257 38 H 6.291932 4.839899 2.725374 2.734147 2.161375 39 H 8.227245 6.869129 5.071574 4.655329 3.406622 40 H 6.949362 6.155325 5.896413 4.634550 3.406265 41 H 4.466916 3.730112 4.035693 2.673466 2.145541 42 H 2.752525 4.145138 6.480888 6.199318 7.341428 43 H 3.077336 4.102060 6.081189 6.113101 7.381792 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926388 13.249440 13.639032 12.769228 11.391962 33 H 11.047010 12.169961 12.157102 11.016430 9.767252 34 H 6.985962 8.266534 8.714493 7.997237 6.665149 35 H 8.114391 8.972878 8.842812 7.825129 6.828509 36 H 6.256494 7.319965 7.303546 6.217656 4.927882 37 H 2.914790 4.248419 5.283673 5.309351 4.310939 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599621 9.713050 9.737725 8.653300 7.387256 43 H 8.470751 9.682900 9.934973 9.031872 7.721363 31 32 33 34 35 31 C 0.000000 32 H 15.054185 0.000000 33 H 13.448179 4.165531 0.000000 34 H 10.112858 5.561708 6.092735 0.000000 35 H 9.972618 8.003806 6.997586 4.185578 0.000000 36 H 8.622633 6.889628 4.865443 3.979352 5.083132 37 H 6.626405 9.743004 9.761295 4.968422 7.445117 38 H 4.587855 11.772496 11.255805 6.877746 8.490630 39 H 2.672164 14.060657 13.148275 9.052571 9.897715 40 H 2.673248 13.250275 11.202908 8.612511 7.985712 41 H 4.602988 10.766439 8.885844 6.258079 6.131450 42 H 11.045227 5.193494 2.568674 4.792612 6.215872 43 H 11.294509 4.798108 3.534797 4.763701 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605907 2.255502 0.000000 39 H 8.319488 4.703004 2.462460 0.000000 40 H 6.540980 6.331142 4.957396 4.298185 0.000000 41 H 4.124310 4.781614 4.293615 4.957497 2.485961 42 H 2.492207 7.489583 8.827449 10.680031 8.921682 43 H 3.227045 6.963875 8.499327 10.550160 9.473347 41 42 43 41 H 0.000000 42 H 6.571553 0.000000 43 H 7.097883 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256884 0.0636731 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7045075406 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000008 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1189 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 3246 1791. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001539 -0.000000433 -0.000000133 2 9 -0.000000602 -0.000001984 0.000000421 3 9 -0.000001724 0.000001386 -0.000000086 4 8 0.000001143 0.000000766 -0.000000256 5 1 0.000001118 0.000000953 -0.000000278 6 7 -0.000000561 0.000002461 -0.000000326 7 7 0.000000469 0.000001749 -0.000000352 8 7 -0.000000094 0.000002110 -0.000000301 9 7 0.000000199 -0.000000212 0.000000073 10 7 -0.000000201 -0.000002265 0.000000429 11 6 0.000000322 0.000002187 -0.000000425 12 6 -0.000000748 0.000002557 -0.000000527 13 6 -0.000000000 0.000002030 -0.000000305 14 6 0.000000157 0.000000886 -0.000000165 15 6 -0.000000575 0.000000383 0.000000096 16 6 -0.000000182 -0.000000587 0.000000105 17 6 -0.000000817 -0.000001262 0.000000277 18 6 -0.000001878 -0.000000931 0.000000376 19 6 -0.000002133 -0.000000196 0.000000263 20 6 -0.000001391 0.000000436 0.000000047 21 6 -0.000000044 0.000000702 -0.000000239 22 6 0.000000485 0.000000012 0.000000003 23 6 0.000001575 -0.000000964 0.000000036 24 6 0.000000883 -0.000000650 0.000000003 25 6 0.000000607 -0.000001084 0.000000105 26 6 0.000001277 -0.000001563 0.000000102 27 6 0.000001006 -0.000002024 0.000000155 28 6 0.000000206 -0.000001663 0.000000254 29 6 -0.000000373 -0.000001148 0.000000124 30 6 -0.000000246 -0.000000916 0.000000159 31 6 -0.000000091 -0.000001927 0.000000502 32 1 0.000000601 0.000001873 -0.000000339 33 1 -0.000001340 0.000002847 -0.000000341 34 1 0.000000472 -0.000000717 0.000000075 35 1 -0.000002168 -0.000001645 0.000000490 36 1 -0.000000581 0.000000999 -0.000000097 37 1 0.000002166 -0.000001351 0.000000007 38 1 0.000001941 -0.000001649 0.000000092 39 1 0.000001529 -0.000002218 0.000000255 40 1 -0.000001123 -0.000001069 0.000000332 41 1 -0.000000743 -0.000000555 0.000000196 42 1 -0.000000645 0.000002251 -0.000000327 43 1 0.000000566 0.000002427 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002847 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 0.000000192 RMS 0.000000036 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 29 DE= 3.77D-11 DEPred=-1.75D-11 R=-2.15D+00 Trust test=-2.15D+00 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00166 0.00223 0.00432 0.01058 0.01119 Eigenvalues --- 0.01325 0.01482 0.01575 0.01729 0.01793 Eigenvalues --- 0.01832 0.01890 0.01912 0.02036 0.02083 Eigenvalues --- 0.02101 0.02146 0.02150 0.02184 0.02191 Eigenvalues --- 0.02205 0.02213 0.02219 0.02364 0.02404 Eigenvalues --- 0.02453 0.02512 0.02554 0.02599 0.02651 Eigenvalues --- 0.03019 0.03327 0.04615 0.05377 0.05655 Eigenvalues --- 0.05874 0.06046 0.06325 0.07283 0.07538 Eigenvalues --- 0.08306 0.09054 0.09187 0.10680 0.12697 Eigenvalues --- 0.13112 0.14165 0.15792 0.15900 0.15983 Eigenvalues --- 0.15992 0.16001 0.16007 0.16055 0.16113 Eigenvalues --- 0.16538 0.16966 0.17750 0.20440 0.21159 Eigenvalues --- 0.21981 0.22210 0.22774 0.22911 0.23672 Eigenvalues --- 0.23734 0.24050 0.24268 0.24636 0.24863 Eigenvalues --- 0.25005 0.25280 0.25995 0.26401 0.28078 Eigenvalues --- 0.29344 0.29860 0.30974 0.31601 0.32850 Eigenvalues --- 0.33202 0.33594 0.34354 0.34578 0.34913 Eigenvalues --- 0.34992 0.35166 0.35229 0.35301 0.35387 Eigenvalues --- 0.35429 0.35462 0.35578 0.35666 0.35905 Eigenvalues --- 0.35995 0.36082 0.37584 0.40247 0.41983 Eigenvalues --- 0.42492 0.43937 0.45756 0.46239 0.46421 Eigenvalues --- 0.46943 0.47786 0.48319 0.49055 0.49676 Eigenvalues --- 0.50483 0.51099 0.52085 0.52145 0.53503 Eigenvalues --- 0.54809 0.55578 0.56916 0.58710 0.61769 Eigenvalues --- 0.64644 0.68786 1.29796 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.80779430D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65689916D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 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0.00000 0.00000 2.09585 A7 2.27656 0.00000 0.00000 -0.00000 -0.00000 2.27656 A8 1.95004 -0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A18 1.95982 -0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 -0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97810 -0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00005 0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 -0.00000 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0.00000 0.00000 0.00000 -0.00597 D96 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12777 -0.00000 0.00000 0.00000 0.00000 3.12778 D100 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00135 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 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 0.000017 0.000004 NO Predicted change in Energy=-5.925608D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584634 5.330261 7.265210 2 9 0 -1.125426 7.963625 3.821209 3 9 0 3.877685 9.621060 3.833771 4 8 0 3.100403 5.639149 4.899518 5 1 0 3.273701 5.388919 3.970159 6 7 0 5.295561 7.402833 0.961021 7 7 0 4.412903 6.002093 2.487244 8 7 0 4.967173 7.072508 3.096495 9 7 0 2.037913 7.548865 8.475190 10 7 0 -0.336779 9.378609 15.477752 11 6 0 4.632055 6.248122 1.207817 12 6 0 5.484368 7.896158 2.171183 13 6 0 4.926705 7.188479 4.545417 14 6 0 3.519862 6.944330 5.056013 15 6 0 2.407629 8.020044 4.911252 16 6 0 1.048155 7.531963 4.566376 17 6 0 0.103968 8.391318 4.139976 18 6 0 0.340249 9.823137 4.264327 19 6 0 1.629357 10.190993 4.202179 20 6 0 2.656440 9.360462 4.347680 21 6 0 3.044765 7.597295 6.287408 22 6 0 2.261845 6.935272 7.351264 23 6 0 0.958176 5.544111 8.847036 24 6 0 1.299529 6.773130 9.341384 25 6 0 0.947521 7.316335 10.666805 26 6 0 0.338325 6.517531 11.643074 27 6 0 0.004306 7.043584 12.880730 28 6 0 0.282832 8.386620 13.160068 29 6 0 0.896431 9.193131 12.195997 30 6 0 1.225043 8.657209 10.959813 31 6 0 -0.060395 8.936575 14.444097 32 1 0 4.301070 5.570770 0.434192 33 1 0 5.970519 8.827011 2.424541 34 1 0 0.817726 6.479332 4.673698 35 1 0 -0.478071 10.458543 4.597180 36 1 0 3.667883 8.390627 6.688346 37 1 0 0.377310 4.763376 9.315540 38 1 0 0.129543 5.472174 11.442386 39 1 0 -0.466204 6.422528 13.634559 40 1 0 1.110425 10.232199 12.420042 41 1 0 1.700301 9.271539 10.204374 42 1 0 5.298525 8.173811 4.816159 43 1 0 5.571042 6.420368 4.982514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112747 0.000000 3 F 5.953471 5.270519 0.000000 4 O 2.826565 4.942020 4.194710 0.000000 5 H 3.703209 5.099374 4.277197 0.977934 0.000000 6 N 7.603245 7.051541 3.896613 4.841597 4.147129 7 N 5.592802 6.024961 3.898271 2.770100 1.967943 8 N 5.644040 6.199925 2.868044 2.964834 2.542756 9 N 2.567434 5.642541 5.405693 4.190624 5.146634 10 N 9.355575 11.768565 12.385587 11.734428 12.703460 11 C 6.842606 6.551439 4.340670 4.042952 3.195917 12 C 6.909476 6.812966 2.884599 4.268628 3.795999 13 C 4.692514 6.144397 2.743052 2.420990 2.510330 14 C 3.351251 4.913492 2.964252 1.379832 1.912845 15 C 3.667885 3.697818 2.425959 2.479664 2.925501 16 C 3.524062 2.337960 3.592670 2.811663 3.146613 17 C 4.618391 1.340128 3.980824 4.138835 4.369261 18 C 5.544342 2.408805 3.569267 5.052491 5.324844 19 C 5.745510 3.563023 2.348516 4.834205 5.081104 20 C 5.089526 4.065813 1.350353 3.788113 4.036916 21 C 2.868366 4.858686 3.287813 2.400765 3.209203 22 C 1.744156 4.999240 4.711385 2.897270 3.853171 23 C 1.714746 5.954358 7.090688 4.492334 5.400896 24 C 2.544338 6.145731 6.715012 4.925366 5.887568 25 C 3.990144 7.181802 7.783827 6.380396 7.346504 26 C 4.704103 8.087974 9.118342 7.340039 8.292395 27 C 6.080047 9.175929 10.173195 8.675136 9.634580 28 C 6.766489 9.453910 10.071079 9.150082 10.118594 29 C 6.301432 8.702682 8.888072 8.409928 9.369518 30 C 4.984775 7.547545 7.664593 7.025158 7.983357 31 C 8.200490 10.720386 11.338254 10.581241 11.550127 32 H 7.355248 6.829677 5.304832 4.624436 3.686681 33 H 7.409138 7.283444 2.645071 4.952327 4.634893 34 H 2.936741 2.589537 4.465342 2.442850 2.777730 35 H 6.137786 2.691805 4.500753 6.010278 6.337984 36 H 3.746804 5.601662 3.115538 3.330551 4.068681 37 H 2.445985 6.533566 8.117851 5.261508 6.111750 38 H 4.425633 8.115702 9.442078 7.187699 8.107210 39 H 6.779940 9.955471 11.187288 9.467593 10.414215 40 H 7.129247 9.169808 9.041862 9.034069 9.976855 41 H 4.917900 7.102125 6.741495 6.579973 7.511043 42 H 5.279832 6.503942 2.253531 3.356070 3.545596 43 H 4.721280 6.969430 3.798881 2.592538 2.714135 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624846 6.143113 0.000000 10 N 15.695936 14.237754 13.665487 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825357 15.431147 12 C 1.320421 2.198957 1.342420 7.192994 14.599595 13 C 3.609695 2.430551 1.454119 4.890615 12.329513 14 C 4.486902 2.878178 2.439436 3.775236 11.375941 15 C 4.932081 3.737521 3.277565 3.613911 11.001291 16 C 5.572766 4.240852 4.210743 4.032211 11.152858 17 C 6.167292 5.196810 5.145763 4.821198 11.389213 18 C 6.428438 5.860453 5.508014 5.077966 11.242636 19 C 5.632051 5.313757 4.699841 5.040474 11.474502 20 C 4.718764 4.221970 3.484206 4.549813 11.525545 21 C 5.785698 4.342548 3.762045 2.408835 9.953408 22 C 7.089235 5.399682 5.043877 1.299943 8.874827 23 C 9.190048 7.252024 7.174732 2.307192 7.768312 24 C 9.305659 7.567485 7.248440 1.377413 6.864476 25 C 10.635562 8.980052 8.574768 2.458903 5.389584 26 C 11.809496 10.034794 9.735412 3.740018 4.831800 27 C 13.046298 11.337768 10.970968 4.878488 3.509017 28 C 13.225432 11.689852 11.177900 5.072497 2.596077 29 C 12.197631 10.807784 10.191611 4.225044 3.510715 30 C 10.868230 9.433797 8.851361 2.839461 4.834405 31 C 14.588762 13.099157 12.550668 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584426 16.196233 33 H 2.150754 3.226493 2.129907 7.328670 14.507673 34 H 5.889638 4.234813 4.478542 4.133291 11.245722 35 H 7.476218 6.945027 6.585436 5.462176 10.934947 36 H 6.035505 4.889725 4.040666 2.560894 9.709124 37 H 10.047583 8.027831 8.066936 3.350035 7.731956 38 H 11.843741 9.940954 9.778427 4.093748 5.635767 39 H 13.956271 12.175594 11.874126 5.844513 3.486047 40 H 12.523172 11.289847 10.572922 4.860285 3.488926 41 H 10.092450 8.809177 8.125893 2.464076 5.654173 42 H 3.931476 3.305228 2.068794 4.940714 12.119313 43 H 4.148920 2.782556 2.084949 5.094634 12.401756 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065746 3.617665 1.516418 0.000000 15 C 4.669390 4.121849 2.677887 1.554084 0.000000 16 C 5.076664 5.054659 3.893787 2.587353 1.485037 17 C 5.804689 5.750654 4.986983 3.821155 2.457553 18 C 6.367306 5.878474 5.296793 4.361678 2.818460 19 C 5.790392 4.924665 4.472741 3.852773 2.412781 20 C 4.842361 3.857266 3.148129 2.661753 1.475209 21 C 5.490174 4.794193 2.596799 1.472554 1.574314 22 C 6.620575 6.175855 3.877934 2.617416 2.674255 23 C 8.505921 8.401520 6.079235 4.784841 4.870478 24 C 8.805469 8.377699 6.027456 4.829451 4.733788 25 C 10.207317 9.648563 7.302167 6.183552 5.979424 26 C 11.287306 10.867340 8.478215 7.327599 7.201180 27 C 12.581960 12.060362 9.681345 8.578763 8.381051 28 C 12.897489 12.167667 9.859681 8.845014 8.525967 29 C 11.973641 11.100820 8.876549 7.932142 7.531757 30 C 10.607208 9.795972 7.550096 6.561632 6.195933 31 C 14.298461 13.507453 11.221002 10.243213 9.889707 32 H 1.080210 3.134448 4.462126 4.884483 5.443172 33 H 3.150011 1.080287 2.876187 4.058922 4.419175 34 H 5.158963 5.481562 4.171697 2.768380 2.226661 35 H 7.438334 6.928344 6.317247 5.342629 3.791066 36 H 5.962898 4.893758 2.760786 2.185908 2.209894 37 H 9.275910 9.324066 7.023688 5.725013 5.841733 38 H 11.208083 10.977479 8.574768 7.378840 7.371366 39 H 13.433041 12.999611 10.596351 9.473778 9.322396 40 H 12.409220 11.385410 9.264877 8.416911 7.934626 41 H 9.933493 8.985710 6.839051 5.935683 5.484861 42 H 4.143983 2.665994 1.087397 2.175499 2.896544 43 H 3.893546 3.176327 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726959 4.044952 3.616466 2.649924 22 C 3.095914 4.133869 4.643433 4.573456 3.880563 23 C 4.720561 5.567106 6.300247 6.604445 6.139449 24 C 4.841458 5.576965 5.999939 6.180777 5.785549 25 C 6.105068 6.668333 6.902504 7.107739 6.857857 26 C 7.184189 7.737084 8.085353 8.398095 8.165701 27 C 8.393843 8.844608 9.059866 9.373591 9.231179 28 C 8.669931 9.021867 9.011165 9.236486 9.178266 29 C 7.809841 8.134518 7.976067 8.089131 8.044981 30 C 6.494113 6.916479 6.853596 6.941295 6.801747 31 C 10.038485 10.319847 10.226154 10.455893 10.464153 32 H 5.612725 6.269289 6.959932 6.533164 5.690515 33 H 5.522163 6.127721 6.006415 4.885298 3.868612 34 H 1.082889 2.109502 3.402441 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381287 4.359025 3.684824 2.728060 37 H 5.538020 6.326385 7.149637 7.561290 7.141937 38 H 7.236442 7.864303 8.396417 8.771391 8.475780 39 H 9.260457 9.713308 10.000788 10.371234 10.228807 40 H 8.305132 8.541738 8.202206 8.234334 8.265174 41 H 5.936198 6.332456 6.118674 6.072625 5.934895 42 H 4.305811 5.242896 5.254455 4.231878 2.933979 43 H 4.676038 5.872258 6.281387 5.510301 4.188326 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097037 4.721659 3.024828 2.507393 1.400824 27 C 7.281680 5.973542 4.407830 3.778586 2.421881 28 C 7.448809 6.305959 5.209433 4.268416 2.793507 29 C 6.486405 5.516677 4.953251 3.764002 2.421447 30 C 5.125054 4.130576 3.771793 2.484878 1.400292 31 C 8.829907 7.726985 6.623699 5.706800 4.231904 32 H 6.320225 7.339358 9.052712 9.475916 10.908696 33 H 4.999398 6.450236 8.783476 8.595307 9.769727 34 H 2.968772 3.076153 4.279149 4.701674 6.052665 35 H 4.842931 5.244574 6.654000 6.264950 6.981843 36 H 1.085542 2.129428 4.483872 3.906918 4.937875 37 H 4.931125 3.482382 1.080023 2.211395 2.944258 38 H 6.291936 4.839902 2.725372 2.734148 2.161375 39 H 8.227248 6.869131 5.071573 4.655329 3.406622 40 H 6.949358 6.155323 5.896415 4.634550 3.406265 41 H 4.466912 3.730110 4.035695 2.673466 2.145541 42 H 2.752523 4.145138 6.480889 6.199318 7.341428 43 H 3.077334 4.102059 6.081192 6.113102 7.381793 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724329 32 H 11.926388 13.249439 13.639031 12.769225 11.391960 33 H 11.047020 12.169971 12.157108 11.016432 9.767254 34 H 6.985948 8.266523 8.714490 7.997242 6.665156 35 H 8.114351 8.972838 8.842788 7.825123 6.828506 36 H 6.256499 7.319968 7.303546 6.217651 4.927877 37 H 2.914788 4.248418 5.283674 5.309354 4.310942 38 H 1.084729 2.133974 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599629 9.713056 9.737725 8.653292 7.387247 43 H 8.470763 9.682910 9.934974 9.031863 7.721352 31 32 33 34 35 31 C 0.000000 32 H 15.054184 0.000000 33 H 13.448184 4.165531 0.000000 34 H 10.112855 5.561707 6.092749 0.000000 35 H 9.972593 8.003810 6.997612 4.185578 0.000000 36 H 8.622633 6.889626 4.865449 3.979353 5.083127 37 H 6.626407 9.743004 9.761301 4.968417 7.445101 38 H 4.587856 11.772497 11.255819 6.877725 8.490579 39 H 2.672165 14.060657 13.148287 9.052554 9.897666 40 H 2.673249 13.250272 11.202906 8.612521 7.985720 41 H 4.602988 10.766436 8.885842 6.258094 6.131469 42 H 11.045226 5.193493 2.568673 4.792611 6.215868 43 H 11.294509 4.798112 3.534790 4.763703 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605916 2.255495 0.000000 39 H 8.319493 4.703002 2.462460 0.000000 40 H 6.540972 6.331146 4.957396 4.298186 0.000000 41 H 4.124299 4.781618 4.293615 4.957497 2.485961 42 H 2.492205 7.489584 8.827463 10.680041 8.921669 43 H 3.227041 6.963878 8.499349 10.550177 9.473330 41 42 43 41 H 0.000000 42 H 6.571536 0.000000 43 H 7.097861 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256885 0.0636731 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7046531898 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000025 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1231 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3294 2688. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001546 -0.000000383 -0.000000062 2 9 -0.000000571 -0.000001997 0.000000397 3 9 -0.000001672 0.000001357 -0.000000031 4 8 0.000001089 0.000000731 -0.000000260 5 1 0.000001102 0.000000955 -0.000000265 6 7 -0.000000571 0.000002603 -0.000000485 7 7 0.000000673 0.000001891 -0.000000349 8 7 -0.000000165 0.000002149 -0.000000409 9 7 0.000000255 -0.000000122 0.000000032 10 7 -0.000000234 -0.000002254 0.000000413 11 6 0.000000163 0.000001931 -0.000000299 12 6 -0.000000748 0.000002469 -0.000000187 13 6 0.000000038 0.000002014 -0.000000403 14 6 0.000000278 0.000001007 -0.000000192 15 6 -0.000000473 0.000000314 -0.000000018 16 6 -0.000000231 -0.000000630 0.000000173 17 6 -0.000000988 -0.000001118 0.000000250 18 6 -0.000001645 -0.000001061 0.000000333 19 6 -0.000001997 -0.000000271 0.000000233 20 6 -0.000001694 0.000000651 0.000000046 21 6 -0.000000060 0.000000616 -0.000000075 22 6 0.000000463 -0.000000027 -0.000000133 23 6 0.000001602 -0.000000946 -0.000000055 24 6 0.000000788 -0.000000844 0.000000054 25 6 0.000000618 -0.000001082 0.000000151 26 6 0.000001292 -0.000001558 0.000000204 27 6 0.000001174 -0.000001663 0.000000317 28 6 0.000000150 -0.000001709 0.000000321 29 6 -0.000000641 -0.000001261 0.000000387 30 6 -0.000000305 -0.000000856 0.000000201 31 6 0.000000065 -0.000002110 0.000000115 32 1 0.000000602 0.000001868 -0.000000429 33 1 -0.000001363 0.000002877 -0.000000367 34 1 0.000000470 -0.000000772 0.000000073 35 1 -0.000002216 -0.000001604 0.000000511 36 1 -0.000000571 0.000001066 -0.000000111 37 1 0.000002189 -0.000001343 0.000000016 38 1 0.000002028 -0.000001704 0.000000110 39 1 0.000001653 -0.000002228 0.000000212 40 1 -0.000001209 -0.000001090 0.000000252 41 1 -0.000000804 -0.000000500 0.000000102 42 1 -0.000000650 0.000002224 -0.000000310 43 1 0.000000567 0.000002412 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002877 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 0.000000490 RMS 0.000000104 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 30 DE= -2.09D-11 DEPred=-5.93D-12 R= 3.53D+00 Trust test= 3.53D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00053 0.00266 0.00418 0.01061 0.01162 Eigenvalues --- 0.01343 0.01516 0.01589 0.01750 0.01794 Eigenvalues --- 0.01829 0.01891 0.01913 0.02039 0.02088 Eigenvalues --- 0.02101 0.02145 0.02150 0.02183 0.02192 Eigenvalues --- 0.02205 0.02216 0.02239 0.02363 0.02393 Eigenvalues --- 0.02502 0.02516 0.02553 0.02598 0.02647 Eigenvalues --- 0.03061 0.03422 0.04598 0.05435 0.05684 Eigenvalues --- 0.05873 0.06252 0.06439 0.07293 0.07699 Eigenvalues --- 0.08391 0.09108 0.09262 0.10887 0.12795 Eigenvalues --- 0.13192 0.14437 0.15803 0.15916 0.15985 Eigenvalues --- 0.15992 0.16002 0.16008 0.16066 0.16116 Eigenvalues --- 0.16546 0.17257 0.17770 0.20499 0.21477 Eigenvalues --- 0.21998 0.22250 0.22827 0.22923 0.23692 Eigenvalues --- 0.23757 0.24042 0.24267 0.24661 0.24920 Eigenvalues --- 0.25008 0.25282 0.26040 0.26520 0.28237 Eigenvalues --- 0.29528 0.29899 0.31205 0.31794 0.33068 Eigenvalues --- 0.33223 0.33721 0.34368 0.34584 0.34930 Eigenvalues --- 0.34998 0.35164 0.35237 0.35302 0.35390 Eigenvalues --- 0.35431 0.35462 0.35583 0.35670 0.35910 Eigenvalues --- 0.36005 0.36091 0.37697 0.40413 0.42020 Eigenvalues --- 0.42498 0.44378 0.45761 0.46347 0.46447 Eigenvalues --- 0.46992 0.47813 0.48374 0.49295 0.49869 Eigenvalues --- 0.50597 0.51700 0.52092 0.52644 0.53666 Eigenvalues --- 0.54952 0.55597 0.56940 0.58725 0.61748 Eigenvalues --- 0.64668 0.68758 1.29826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.99201592D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15369 0.84631 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 -0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 2.45654 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-0.00131 D109 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.428815D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584624 5.330264 7.265208 2 9 0 -1.125421 7.963637 3.821196 3 9 0 3.877696 9.621060 3.833782 4 8 0 3.100396 5.639149 4.899518 5 1 0 3.273696 5.388919 3.970159 6 7 0 5.295558 7.402831 0.961024 7 7 0 4.412904 6.002088 2.487245 8 7 0 4.967172 7.072504 3.096497 9 7 0 2.037910 7.548865 8.475190 10 7 0 -0.336774 9.378604 15.477756 11 6 0 4.632055 6.248118 1.207819 12 6 0 5.484364 7.896156 2.171186 13 6 0 4.926704 7.188472 4.545419 14 6 0 3.519860 6.944329 5.056014 15 6 0 2.407630 8.020047 4.911251 16 6 0 1.048155 7.531970 4.566372 17 6 0 0.103973 8.391327 4.139967 18 6 0 0.340258 9.823145 4.264318 19 6 0 1.629367 10.190999 4.202175 20 6 0 2.656446 9.360465 4.347682 21 6 0 3.044762 7.597295 6.287409 22 6 0 2.261839 6.935273 7.351263 23 6 0 0.958168 5.544114 8.847034 24 6 0 1.299525 6.773131 9.341384 25 6 0 0.947519 7.316334 10.666806 26 6 0 0.338347 6.517523 11.643083 27 6 0 0.004330 7.043575 12.880740 28 6 0 0.282834 8.386617 13.160071 29 6 0 0.896409 9.193135 12.195991 30 6 0 1.225020 8.657215 10.959806 31 6 0 -0.060391 8.936571 14.444101 32 1 0 4.301071 5.570766 0.434194 33 1 0 5.970513 8.827009 2.424544 34 1 0 0.817723 6.479339 4.673694 35 1 0 -0.478062 10.458554 4.597166 36 1 0 3.667882 8.390625 6.688347 37 1 0 0.377298 4.763381 9.315538 38 1 0 0.129585 5.472161 11.442402 39 1 0 -0.466161 6.422513 13.634577 40 1 0 1.110386 10.232208 12.420030 41 1 0 1.700260 9.271551 10.204361 42 1 0 5.298529 8.173803 4.816163 43 1 0 5.571038 6.420358 4.982516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112751 0.000000 3 F 5.953469 5.270521 0.000000 4 O 2.826564 4.942019 4.194711 0.000000 5 H 3.703208 5.099372 4.277199 0.977934 0.000000 6 N 7.603243 7.051529 3.896616 4.841595 4.147127 7 N 5.592803 6.024960 3.898278 2.770101 1.967944 8 N 5.644039 6.199919 2.868046 2.964834 2.542755 9 N 2.567434 5.642549 5.405688 4.190623 5.146634 10 N 9.355575 11.768581 12.385583 11.734427 12.703459 11 C 6.842606 6.551433 4.340677 4.042952 3.195917 12 C 6.909474 6.812954 2.884598 4.268627 3.795997 13 C 4.692514 6.144396 2.743051 2.420989 2.510329 14 C 3.351251 4.913491 2.964251 1.379832 1.912846 15 C 3.667885 3.697818 2.425959 2.479664 2.925501 16 C 3.524063 2.337960 3.592671 2.811662 3.146612 17 C 4.618394 1.340128 3.980826 4.138834 4.369260 18 C 5.544346 2.408805 3.569267 5.052490 5.324843 19 C 5.745513 3.563024 2.348516 4.834206 5.081105 20 C 5.089526 4.065813 1.350353 3.788113 4.036917 21 C 2.868366 4.858688 3.287809 2.400765 3.209203 22 C 1.744156 4.999244 4.711381 2.897269 3.853171 23 C 1.714746 5.954367 7.090686 4.492334 5.400895 24 C 2.544337 6.145742 6.715008 4.925366 5.887568 25 C 3.990144 7.181814 7.783823 6.380395 7.346503 26 C 4.704103 8.088002 9.118339 7.340036 8.292393 27 C 6.080047 9.175958 10.173192 8.675134 9.634578 28 C 6.766488 9.453924 10.071074 9.150081 10.118593 29 C 6.301432 8.702682 8.888066 8.409929 9.369518 30 C 4.984775 7.547541 7.664587 7.025159 7.983358 31 C 8.200490 10.720401 11.338250 10.581240 11.550127 32 H 7.355249 6.829673 5.304840 4.624437 3.686681 33 H 7.409135 7.283429 2.645062 4.952324 4.634891 34 H 2.936742 2.589537 4.465344 2.442849 2.777730 35 H 6.137791 2.691805 4.500753 6.010277 6.337983 36 H 3.746804 5.601663 3.115530 3.330551 4.068682 37 H 2.445985 6.533575 8.117849 5.261508 6.111750 38 H 4.425633 8.115743 9.442076 7.187694 8.107206 39 H 6.779940 9.955508 11.187286 9.467589 10.414212 40 H 7.129246 9.169798 9.041855 9.034071 9.976857 41 H 4.917899 7.102106 6.741487 6.579976 7.511045 42 H 5.279831 6.503942 2.253529 3.356070 3.545596 43 H 4.721280 6.969429 3.798880 2.592537 2.714132 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624847 6.143113 0.000000 10 N 15.695935 14.237755 13.665486 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825357 15.431147 12 C 1.320421 2.198957 1.342420 7.192991 14.599592 13 C 3.609695 2.430551 1.454119 4.890615 12.329512 14 C 4.486900 2.878180 2.439436 3.775236 11.375941 15 C 4.932077 3.737524 3.277564 3.613913 11.001293 16 C 5.572759 4.240854 4.210740 4.032215 11.152865 17 C 6.167281 5.196810 5.145758 4.821204 11.389225 18 C 6.428427 5.860453 5.508010 5.077974 11.242650 19 C 5.632043 5.313760 4.699839 5.040479 11.474511 20 C 4.718760 4.221974 3.484205 4.549813 11.525547 21 C 5.785696 4.342550 3.762045 2.408835 9.953408 22 C 7.089233 5.399683 5.043876 1.299943 8.874827 23 C 9.190046 7.252025 7.174731 2.307192 7.768311 24 C 9.305656 7.567487 7.248439 1.377413 6.864476 25 C 10.635560 8.980053 8.574767 2.458903 5.389583 26 C 11.809492 10.034792 9.735407 3.740017 4.831800 27 C 13.046294 11.337767 10.970964 4.878487 3.509017 28 C 13.225430 11.689853 11.177899 5.072497 2.596077 29 C 12.197631 10.807787 10.191613 4.225046 3.510715 30 C 10.868230 9.433801 8.851364 2.839463 4.834405 31 C 14.588760 13.099159 12.550667 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584428 16.196234 33 H 2.150754 3.226493 2.129907 7.328665 14.507669 34 H 5.889632 4.234815 4.478541 4.133293 11.245726 35 H 7.476206 6.945027 6.585432 5.462186 10.934966 36 H 6.035503 4.889726 4.040666 2.560894 9.709124 37 H 10.047581 8.027832 8.066936 3.350035 7.731955 38 H 11.843735 9.940950 9.778419 4.093746 5.635767 39 H 13.956267 12.175592 11.874120 5.844511 3.486047 40 H 12.523173 11.289852 10.572927 4.860287 3.488926 41 H 10.092451 8.809182 8.125900 2.464079 5.654172 42 H 3.931477 3.305229 2.068794 4.940714 12.119313 43 H 4.148921 2.782552 2.084949 5.094634 12.401755 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539446 0.000000 14 C 4.065746 3.617662 1.516418 0.000000 15 C 4.669390 4.121844 2.677888 1.554084 0.000000 16 C 5.076662 5.054651 3.893786 2.587352 1.485036 17 C 5.804684 5.750643 4.986981 3.821155 2.457553 18 C 6.367301 5.878462 5.296792 4.361678 2.818460 19 C 5.790390 4.924655 4.472742 3.852774 2.412782 20 C 4.842362 3.857260 3.148130 2.661753 1.475208 21 C 5.490174 4.794191 2.596799 1.472554 1.574314 22 C 6.620575 6.175853 3.877934 2.617416 2.674256 23 C 8.505920 8.401518 6.079234 4.784841 4.870480 24 C 8.805468 8.377697 6.027455 4.829451 4.733790 25 C 10.207317 9.648560 7.302166 6.183552 5.979427 26 C 11.287305 10.867334 8.478209 7.327596 7.201185 27 C 12.581958 12.060357 9.681339 8.578761 8.381056 28 C 12.897489 12.167664 9.859681 8.845014 8.525970 29 C 11.973642 11.100820 8.876553 7.932144 7.531757 30 C 10.607210 9.795972 7.550101 6.561634 6.195932 31 C 14.298461 13.507450 11.221001 10.243212 9.889710 32 H 1.080210 3.134448 4.462126 4.884484 5.443174 33 H 3.150011 1.080287 2.876187 4.058918 4.419167 34 H 5.158962 5.481556 4.171697 2.768380 2.226661 35 H 7.438329 6.928332 6.317247 5.342630 3.791067 36 H 5.962898 4.893756 2.760787 2.185908 2.209894 37 H 9.275910 9.324064 7.023688 5.725013 5.841734 38 H 11.208080 10.977471 8.574757 7.378835 7.371373 39 H 13.433039 12.999604 10.596342 9.473774 9.322403 40 H 12.409222 11.385413 9.264885 8.416914 7.934624 41 H 9.933495 8.985713 6.839062 5.935687 5.484856 42 H 4.143983 2.665995 1.087397 2.175499 2.896546 43 H 3.893545 3.176329 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726961 4.044954 3.616469 2.649924 22 C 3.095916 4.133873 4.643437 4.573459 3.880563 23 C 4.720565 5.567114 6.300255 6.604450 6.139450 24 C 4.841462 5.576974 5.999948 6.180783 5.785550 25 C 6.105073 6.668344 6.902515 7.107746 6.857858 26 C 7.184203 7.737107 8.085377 8.398111 8.165707 27 C 8.393856 8.844630 9.059889 9.373607 9.231185 28 C 8.669937 9.021879 9.011178 9.236495 9.178268 29 C 7.809839 8.134518 7.976068 8.089132 8.044979 30 C 6.494110 6.916477 6.853595 6.941294 6.801744 31 C 10.038491 10.319859 10.226168 10.455903 10.464156 32 H 5.612725 6.269286 6.959929 6.533165 5.690518 33 H 5.522152 6.127706 6.006399 4.885283 3.868601 34 H 1.082889 2.109502 3.402440 3.828514 3.433376 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478942 4.381288 4.359027 3.684826 2.728058 37 H 5.538024 6.326392 7.149644 7.561295 7.141938 38 H 7.236462 7.864334 8.396448 8.771412 8.475788 39 H 9.260474 9.713336 10.000818 10.371254 10.228814 40 H 8.305125 8.541730 8.202199 8.234329 8.265170 41 H 5.936186 6.332440 6.118658 6.072614 5.934887 42 H 4.305812 5.242897 5.254457 4.231881 2.933980 43 H 4.676037 5.872257 6.281387 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097035 4.721658 3.024829 2.507393 1.400824 27 C 7.281679 5.973541 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209432 4.268415 2.793507 29 C 6.486407 5.516678 4.953250 3.764002 2.421446 30 C 5.125055 4.130577 3.771792 2.484877 1.400292 31 C 8.829907 7.726985 6.623698 5.706800 4.231904 32 H 6.320226 7.339359 9.052712 9.475917 10.908697 33 H 4.999394 6.450231 8.783472 8.595302 9.769723 34 H 2.968772 3.076154 4.279152 4.701678 6.052669 35 H 4.842934 5.244580 6.654010 6.264962 6.981858 36 H 1.085542 2.129428 4.483872 3.906918 4.937875 37 H 4.931125 3.482382 1.080023 2.211394 2.944257 38 H 6.291932 4.839900 2.725374 2.734147 2.161375 39 H 8.227246 6.869130 5.071574 4.655329 3.406622 40 H 6.949361 6.155325 5.896413 4.634550 3.406265 41 H 4.466915 3.730112 4.035693 2.673466 2.145541 42 H 2.752524 4.145138 6.480889 6.199317 7.341427 43 H 3.077335 4.102060 6.081190 6.113101 7.381792 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456683 3.724329 32 H 11.926388 13.249440 13.639032 12.769227 11.391961 33 H 11.047012 12.169963 12.157104 11.016431 9.767253 34 H 6.985960 8.266534 8.714494 7.997239 6.665151 35 H 8.114381 8.972869 8.842806 7.825126 6.828506 36 H 6.256494 7.319965 7.303546 6.217655 4.927881 37 H 2.914790 4.248419 5.283673 5.309352 4.310939 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599622 9.713050 9.737724 8.653297 7.387253 43 H 8.470753 9.682901 9.934973 9.031870 7.721360 31 32 33 34 35 31 C 0.000000 32 H 15.054185 0.000000 33 H 13.448180 4.165531 0.000000 34 H 10.112859 5.561707 6.092740 0.000000 35 H 9.972613 8.003807 6.997596 4.185578 0.000000 36 H 8.622633 6.889627 4.865445 3.979353 5.083131 37 H 6.626405 9.743005 9.761297 4.968420 7.445110 38 H 4.587856 11.772497 11.255808 6.877743 8.490619 39 H 2.672165 14.060658 13.148278 9.052569 9.897705 40 H 2.673249 13.250275 11.202908 8.612514 7.985712 41 H 4.602988 10.766438 8.885844 6.258082 6.131451 42 H 11.045226 5.193494 2.568674 4.792612 6.215871 43 H 11.294508 4.798110 3.534794 4.763702 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605908 2.255501 0.000000 39 H 8.319488 4.703004 2.462460 0.000000 40 H 6.540979 6.331142 4.957396 4.298186 0.000000 41 H 4.124308 4.781614 4.293615 4.957497 2.485961 42 H 2.492206 7.489583 8.827451 10.680032 8.921679 43 H 3.227044 6.963877 8.499331 10.550163 9.473343 41 42 43 41 H 0.000000 42 H 6.571549 0.000000 43 H 7.097879 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256884 0.0636731 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7045288024 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2669 633. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2541 896. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001560 -0.000000401 -0.000000091 2 9 -0.000000562 -0.000001981 0.000000418 3 9 -0.000001688 0.000001367 -0.000000074 4 8 0.000001109 0.000000755 -0.000000267 5 1 0.000001112 0.000000961 -0.000000260 6 7 -0.000000544 0.000002523 -0.000000379 7 7 0.000000504 0.000001825 -0.000000342 8 7 -0.000000098 0.000002129 -0.000000368 9 7 0.000000223 -0.000000162 0.000000009 10 7 -0.000000230 -0.000002250 0.000000426 11 6 0.000000252 0.000002083 -0.000000375 12 6 -0.000000737 0.000002514 -0.000000393 13 6 0.000000015 0.000002025 -0.000000340 14 6 0.000000215 0.000000915 -0.000000184 15 6 -0.000000482 0.000000360 0.000000078 16 6 -0.000000232 -0.000000598 0.000000117 17 6 -0.000000918 -0.000001200 0.000000264 18 6 -0.000001767 -0.000000959 0.000000356 19 6 -0.000002084 -0.000000292 0.000000266 20 6 -0.000001548 0.000000568 0.000000040 21 6 -0.000000085 0.000000676 -0.000000175 22 6 0.000000488 -0.000000000 -0.000000053 23 6 0.000001587 -0.000000974 -0.000000002 24 6 0.000000834 -0.000000750 0.000000035 25 6 0.000000615 -0.000001080 0.000000124 26 6 0.000001268 -0.000001563 0.000000180 27 6 0.000001073 -0.000001823 0.000000232 28 6 0.000000172 -0.000001678 0.000000312 29 6 -0.000000503 -0.000001221 0.000000284 30 6 -0.000000262 -0.000000872 0.000000192 31 6 0.000000011 -0.000002052 0.000000241 32 1 0.000000587 0.000001872 -0.000000379 33 1 -0.000001336 0.000002843 -0.000000350 34 1 0.000000472 -0.000000757 0.000000075 35 1 -0.000002181 -0.000001635 0.000000502 36 1 -0.000000576 0.000001021 -0.000000104 37 1 0.000002179 -0.000001349 0.000000011 38 1 0.000001967 -0.000001672 0.000000093 39 1 0.000001579 -0.000002212 0.000000215 40 1 -0.000001154 -0.000001089 0.000000293 41 1 -0.000000756 -0.000000533 0.000000158 42 1 -0.000000645 0.000002242 -0.000000321 43 1 0.000000563 0.000002423 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002843 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 0.000000114 RMS 0.000000030 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 31 DE= -3.77D-11 DEPred=-4.43D-11 R= 8.52D-01 Trust test= 8.52D-01 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00121 0.00247 0.00349 0.01055 0.01123 Eigenvalues --- 0.01323 0.01504 0.01580 0.01725 0.01794 Eigenvalues --- 0.01834 0.01890 0.01910 0.02038 0.02086 Eigenvalues --- 0.02101 0.02146 0.02151 0.02184 0.02192 Eigenvalues --- 0.02205 0.02216 0.02230 0.02365 0.02401 Eigenvalues --- 0.02476 0.02512 0.02554 0.02598 0.02648 Eigenvalues --- 0.03064 0.03323 0.04638 0.05379 0.05661 Eigenvalues --- 0.05884 0.06125 0.06419 0.07313 0.07573 Eigenvalues --- 0.08325 0.09113 0.09183 0.10753 0.12677 Eigenvalues --- 0.13133 0.14061 0.15800 0.15901 0.15984 Eigenvalues --- 0.15992 0.16001 0.16007 0.16059 0.16121 Eigenvalues --- 0.16572 0.17121 0.17745 0.20488 0.21234 Eigenvalues --- 0.21989 0.22213 0.22854 0.22935 0.23682 Eigenvalues --- 0.23740 0.24062 0.24273 0.24643 0.24839 Eigenvalues --- 0.25009 0.25276 0.26016 0.26491 0.28098 Eigenvalues --- 0.29315 0.29877 0.31058 0.31473 0.32755 Eigenvalues --- 0.33262 0.33545 0.34370 0.34588 0.34923 Eigenvalues --- 0.35001 0.35182 0.35233 0.35303 0.35390 Eigenvalues --- 0.35430 0.35466 0.35578 0.35674 0.35905 Eigenvalues --- 0.35994 0.36097 0.37393 0.40452 0.42080 Eigenvalues --- 0.42492 0.44046 0.45756 0.46267 0.46435 Eigenvalues --- 0.46972 0.47799 0.48332 0.49073 0.49837 Eigenvalues --- 0.50586 0.51410 0.52118 0.52429 0.53584 Eigenvalues --- 0.54797 0.55545 0.56889 0.58715 0.61608 Eigenvalues --- 0.64696 0.68491 1.29812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.16034679D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.20692114D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 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2.04095 -0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 0.00000 0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 -0.00000 -0.00000 2.64318 R44 2.71818 -0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 -0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 -0.00000 0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 -0.00000 0.00000 0.00000 0.00000 1.79422 A4 1.79382 -0.00000 0.00000 0.00000 0.00000 1.79382 A5 1.91075 0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27656 0.00000 0.00000 -0.00000 -0.00000 2.27656 A8 1.95004 -0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 -0.00000 -0.00000 2.00036 A10 2.15819 0.00000 0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A12 1.92560 0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 -0.00000 0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 -0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 -0.00000 0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 -0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.90266 0.00000 0.00000 0.00000 0.00000 1.90266 A18 1.95982 0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87436 -0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 -0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97810 -0.00000 0.00000 -0.00000 -0.00000 1.97809 A22 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A23 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A24 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A25 2.10540 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.895657D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584632 5.330257 7.265212 2 9 0 -1.125414 7.963654 3.821200 3 9 0 3.877713 9.621057 3.833799 4 8 0 3.100391 5.639145 4.899516 5 1 0 3.273681 5.388919 3.970154 6 7 0 5.295550 7.402836 0.961021 7 7 0 4.412881 6.002095 2.487236 8 7 0 4.967166 7.072499 3.096494 9 7 0 2.037913 7.548861 8.475191 10 7 0 -0.336797 9.378613 15.477745 11 6 0 4.632031 6.248131 1.207811 12 6 0 5.484368 7.896150 2.171187 13 6 0 4.926706 7.188458 4.545417 14 6 0 3.519862 6.944323 5.056015 15 6 0 2.407638 8.020045 4.911256 16 6 0 1.048160 7.531975 4.566376 17 6 0 0.103983 8.391338 4.139972 18 6 0 0.340274 9.823154 4.264325 19 6 0 1.629385 10.191005 4.202183 20 6 0 2.656460 9.360464 4.347691 21 6 0 3.044770 7.597288 6.287412 22 6 0 2.261845 6.935267 7.351265 23 6 0 0.958175 5.544109 8.847038 24 6 0 1.299529 6.773127 9.341385 25 6 0 0.947520 7.316333 10.666806 26 6 0 0.338378 6.517514 11.643095 27 6 0 0.004356 7.043568 12.880750 28 6 0 0.282824 8.386620 13.160066 29 6 0 0.896370 9.193147 12.195974 30 6 0 1.224986 8.657224 10.959791 31 6 0 -0.060408 8.936577 14.444093 32 1 0 4.301035 5.570790 0.434181 33 1 0 5.970530 8.826995 2.424549 34 1 0 0.817723 6.479346 4.673697 35 1 0 -0.478043 10.458566 4.597173 36 1 0 3.667893 8.390616 6.688350 37 1 0 0.377304 4.763377 9.315542 38 1 0 0.129646 5.472143 11.442426 39 1 0 -0.466111 6.422500 13.634596 40 1 0 1.110319 10.232228 12.420001 41 1 0 1.700204 9.271566 10.204337 42 1 0 5.298540 8.173784 4.816166 43 1 0 5.571035 6.420335 4.982505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112764 0.000000 3 F 5.953468 5.270523 0.000000 4 O 2.826562 4.942017 4.194711 0.000000 5 H 3.703206 5.099361 4.277200 0.977934 0.000000 6 N 7.603244 7.051518 3.896616 4.841598 4.147132 7 N 5.592800 6.024938 3.898271 2.770101 1.967945 8 N 5.644037 6.199910 2.868043 2.964834 2.542758 9 N 2.567434 5.642546 5.405680 4.190623 5.146633 10 N 9.355574 11.768563 12.385570 11.734428 12.703458 11 C 6.842606 6.551412 4.340672 4.042954 3.195920 12 C 6.909475 6.812952 2.884601 4.268629 3.796001 13 C 4.692511 6.144394 2.743050 2.420988 2.510331 14 C 3.351250 4.913491 2.964249 1.379832 1.912846 15 C 3.667889 3.697817 2.425958 2.479663 2.925496 16 C 3.524072 2.337960 3.592673 2.811661 3.146603 17 C 4.618406 1.340129 3.980828 4.138832 4.369250 18 C 5.544356 2.408805 3.569267 5.052488 5.324833 19 C 5.745522 3.563026 2.348516 4.834207 5.081100 20 C 5.089530 4.065813 1.350353 3.788113 4.036913 21 C 2.868366 4.858689 3.287804 2.400765 3.209202 22 C 1.744156 4.999246 4.711376 2.897269 3.853170 23 C 1.714746 5.954376 7.090682 4.492333 5.400893 24 C 2.544337 6.145742 6.715002 4.925365 5.887566 25 C 3.990144 7.181810 7.783814 6.380395 7.346502 26 C 4.704103 8.088019 9.118332 7.340035 8.292391 27 C 6.080047 9.175968 10.173183 8.675133 9.634576 28 C 6.766488 9.453912 10.071063 9.150081 10.118592 29 C 6.301431 8.702649 8.888053 8.409931 9.369518 30 C 4.984774 7.547510 7.664575 7.025161 7.983357 31 C 8.200489 10.720386 11.338238 10.581240 11.550126 32 H 7.355249 6.829644 5.304834 4.624439 3.686684 33 H 7.409136 7.283433 2.645071 4.952327 4.634896 34 H 2.936751 2.589537 4.465346 2.442848 2.777721 35 H 6.137802 2.691804 4.500752 6.010276 6.337973 36 H 3.746804 5.601663 3.115521 3.330552 4.068682 37 H 2.445986 6.533585 8.117846 5.261507 6.111749 38 H 4.425634 8.115781 9.442071 7.187690 8.107202 39 H 6.779941 9.955531 11.187279 9.467587 10.414210 40 H 7.129245 9.169749 9.041840 9.034074 9.976857 41 H 4.917898 7.102055 6.741472 6.579979 7.511045 42 H 5.279828 6.503945 2.253529 3.356069 3.545598 43 H 4.721275 6.969426 3.798879 2.592533 2.714132 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191231 6.624844 6.143112 0.000000 10 N 15.695932 14.237754 13.665488 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825354 15.431144 12 C 1.320421 2.198957 1.342420 7.192992 14.599594 13 C 3.609695 2.430551 1.454119 4.890618 12.329519 14 C 4.486900 2.878176 2.439435 3.775236 11.375942 15 C 4.932072 3.737512 3.277559 3.613910 11.001287 16 C 5.572753 4.240837 4.210734 4.032212 11.152854 17 C 6.167271 5.196789 5.145749 4.821201 11.389210 18 C 6.428414 5.860431 5.507999 5.077970 11.242635 19 C 5.632032 5.313742 4.699831 5.040477 11.474499 20 C 4.718754 4.221960 3.484199 4.549809 11.525538 21 C 5.785694 4.342546 3.762043 2.408834 9.953408 22 C 7.089232 5.399680 5.043875 1.299943 8.874827 23 C 9.190047 7.252022 7.174730 2.307192 7.768310 24 C 9.305656 7.567484 7.248439 1.377413 6.864476 25 C 10.635558 8.980050 8.574767 2.458903 5.389583 26 C 11.809490 10.034789 9.735404 3.740015 4.831800 27 C 13.046292 11.337764 10.970961 4.878486 3.509017 28 C 13.225428 11.689851 11.177900 5.072497 2.596077 29 C 12.197629 10.807787 10.191618 4.225047 3.510715 30 C 10.868228 9.433800 8.851368 2.839464 4.834405 31 C 14.588758 13.099157 12.550669 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196228 33 H 2.150754 3.226493 2.129907 7.328667 14.507673 34 H 5.889630 4.234802 4.478536 4.133289 11.245715 35 H 7.476193 6.945005 6.585422 5.462183 10.934948 36 H 6.035501 4.889723 4.040665 2.560895 9.709127 37 H 10.047582 8.027831 8.066935 3.350035 7.731953 38 H 11.843732 9.940945 9.778412 4.093743 5.635767 39 H 13.956264 12.175588 11.874115 5.844510 3.486047 40 H 12.523172 11.289852 10.572934 4.860289 3.488925 41 H 10.092450 8.809182 8.125907 2.464083 5.654173 42 H 3.931477 3.305229 2.068794 4.940717 12.119320 43 H 4.148919 2.782555 2.084949 5.094642 12.401773 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617664 1.516418 0.000000 15 C 4.669380 4.121844 2.677888 1.554084 0.000000 16 C 5.076648 5.054650 3.893785 2.587352 1.485036 17 C 5.804664 5.750640 4.986980 3.821154 2.457552 18 C 6.367279 5.878458 5.296791 4.361676 2.818459 19 C 5.790372 4.924652 4.472742 3.852775 2.412784 20 C 4.842349 3.857259 3.148130 2.661752 1.475208 21 C 5.490170 4.794191 2.596801 1.472554 1.574315 22 C 6.620572 6.175853 3.877935 2.617416 2.674256 23 C 8.505920 8.401518 6.079233 4.784841 4.870481 24 C 8.805466 8.377697 6.027457 4.829450 4.733789 25 C 10.207314 9.648560 7.302169 6.183552 5.979424 26 C 11.287302 10.867332 8.478205 7.327594 7.201187 27 C 12.581956 12.060355 9.681338 8.578759 8.381057 28 C 12.897486 12.167665 9.859686 8.845014 8.525965 29 C 11.973638 11.100824 8.876566 7.932146 7.531747 30 C 10.607206 9.795976 7.550113 6.561636 6.195922 31 C 14.298457 13.507451 11.221008 10.243213 9.889705 32 H 1.080210 3.134448 4.462126 4.884482 5.443161 33 H 3.150011 1.080287 2.876187 4.058921 4.419171 34 H 5.158952 5.481557 4.171695 2.768380 2.226661 35 H 7.438306 6.928328 6.317246 5.342629 3.791066 36 H 5.962895 4.893755 2.760789 2.185908 2.209894 37 H 9.275910 9.324065 7.023687 5.725013 5.841737 38 H 11.208077 10.977465 8.574746 7.378830 7.371380 39 H 13.433036 12.999600 10.596337 9.473771 9.322406 40 H 12.409218 11.385419 9.264903 8.416918 7.934610 41 H 9.933491 8.985720 6.839081 5.935691 5.484840 42 H 4.143983 2.665994 1.087397 2.175500 2.896549 43 H 3.893545 3.176326 1.093718 2.118320 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746069 2.359983 1.342006 0.000000 20 C 2.444958 2.738155 2.363418 1.328854 0.000000 21 C 2.636793 3.726962 4.044955 3.616471 2.649923 22 C 3.095917 4.133875 4.643439 4.573461 3.880562 23 C 4.720570 5.567121 6.300261 6.604456 6.139451 24 C 4.841462 5.576974 5.999948 6.180784 5.785547 25 C 6.105069 6.668340 6.902511 7.107744 6.857854 26 C 7.184210 7.737120 8.085389 8.398119 8.165708 27 C 8.393860 8.844638 9.059896 9.373611 9.231184 28 C 8.669928 9.021868 9.011167 9.236487 9.178261 29 C 7.809820 8.134491 7.976040 8.089111 8.044965 30 C 6.494090 6.916450 6.853567 6.941274 6.801730 31 C 10.038482 10.319846 10.226155 10.455893 10.464147 32 H 5.612707 6.269260 6.959901 6.533142 5.690502 33 H 5.522157 6.127711 6.006403 4.885288 3.868607 34 H 1.082889 2.109503 3.402440 3.828516 3.433377 35 H 3.300784 2.195727 1.088200 2.160754 3.330642 36 H 3.478941 4.381288 4.359026 3.684826 2.728056 37 H 5.538029 6.326400 7.149651 7.561302 7.141940 38 H 7.236480 7.864363 8.396476 8.771430 8.475795 39 H 9.260484 9.713353 10.000835 10.371265 10.228817 40 H 8.305098 8.541690 8.202156 8.234297 8.265150 41 H 5.936155 6.332396 6.118611 6.072580 5.934865 42 H 4.305815 5.242900 5.254460 4.231886 2.933985 43 H 4.676035 5.872255 6.281387 5.510305 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097033 4.721657 3.024831 2.507392 1.400824 27 C 7.281678 5.973540 4.407832 3.778586 2.421881 28 C 7.448809 6.305958 5.209431 4.268415 2.793507 29 C 6.486408 5.516679 4.953248 3.764002 2.421446 30 C 5.125057 4.130578 3.771790 2.484877 1.400292 31 C 8.829907 7.726985 6.623698 5.706800 4.231903 32 H 6.320222 7.339356 9.052712 9.475914 10.908693 33 H 4.999396 6.450233 8.783474 8.595304 9.769724 34 H 2.968772 3.076154 4.279155 4.701676 6.052664 35 H 4.842936 5.244582 6.654018 6.264964 6.981855 36 H 1.085542 2.129428 4.483872 3.906919 4.937876 37 H 4.931125 3.482382 1.080023 2.211394 2.944256 38 H 6.291928 4.839897 2.725377 2.734147 2.161375 39 H 8.227243 6.869128 5.071575 4.655329 3.406622 40 H 6.949364 6.155326 5.896411 4.634549 3.406265 41 H 4.466919 3.730113 4.035691 2.673466 2.145541 42 H 2.752525 4.145138 6.480887 6.199318 7.341430 43 H 3.077339 4.102063 6.081191 6.113107 7.381801 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249438 13.639027 12.769220 11.391954 33 H 11.047010 12.169962 12.157106 11.016438 9.767260 34 H 6.985967 8.266536 8.714485 7.997221 6.665133 35 H 8.114398 8.972879 8.842794 7.825092 6.828474 36 H 6.256491 7.319963 7.303548 6.217662 4.927889 37 H 2.914793 4.248420 5.283671 5.309348 4.310936 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599617 9.713048 9.737730 8.653310 7.387266 43 H 8.470751 9.682904 9.934987 9.031895 7.721384 31 32 33 34 35 31 C 0.000000 32 H 15.054180 0.000000 33 H 13.448183 4.165532 0.000000 34 H 10.112849 5.561694 6.092745 0.000000 35 H 9.972597 8.003777 6.997600 4.185577 0.000000 36 H 8.622635 6.889624 4.865445 3.979352 5.083131 37 H 6.626404 9.743005 9.761299 4.968424 7.445120 38 H 4.587856 11.772497 11.255801 6.877761 8.490653 39 H 2.672165 14.060656 13.148274 9.052578 9.897726 40 H 2.673248 13.250266 11.202918 8.612488 7.985659 41 H 4.602988 10.766429 8.885855 6.258053 6.131395 42 H 11.045232 5.193494 2.568673 4.792614 6.215875 43 H 11.294524 4.798111 3.534790 4.763699 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605900 2.255509 0.000000 39 H 8.319484 4.703006 2.462461 0.000000 40 H 6.540989 6.331138 4.957396 4.298185 0.000000 41 H 4.124322 4.781609 4.293615 4.957497 2.485961 42 H 2.492208 7.489582 8.827438 10.680025 8.921698 43 H 3.227052 6.963876 8.499317 10.550158 9.473377 41 42 43 41 H 0.000000 42 H 6.571570 0.000000 43 H 7.097914 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256890 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050092298 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000008 0.000010 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1942 33. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 3009 2933. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001499 -0.000000389 -0.000000043 2 9 -0.000000597 -0.000001953 0.000000423 3 9 -0.000001640 0.000001332 -0.000000137 4 8 0.000001075 0.000000801 -0.000000243 5 1 0.000001165 0.000000978 -0.000000234 6 7 -0.000000457 0.000002525 -0.000000573 7 7 0.000000546 0.000001884 -0.000000248 8 7 -0.000000006 0.000001895 -0.000000477 9 7 0.000000203 0.000000063 0.000000221 10 7 -0.000000173 -0.000002242 0.000000525 11 6 0.000000283 0.000002183 -0.000000275 12 6 -0.000000967 0.000002639 -0.000000372 13 6 0.000000048 0.000002046 -0.000000407 14 6 0.000000218 0.000000740 -0.000000210 15 6 -0.000000531 0.000000503 0.000000278 16 6 -0.000000065 -0.000000714 0.000000172 17 6 -0.000000935 -0.000001374 0.000000229 18 6 -0.000001710 -0.000000470 0.000000309 19 6 -0.000002086 -0.000000783 0.000000409 20 6 -0.000001632 0.000000780 -0.000000042 21 6 -0.000000077 0.000000781 -0.000000427 22 6 0.000000462 -0.000000213 -0.000000156 23 6 0.000001527 -0.000001035 0.000000011 24 6 0.000000844 -0.000000851 0.000000046 25 6 0.000000572 -0.000001144 0.000000072 26 6 0.000001230 -0.000001648 0.000000231 27 6 0.000000985 -0.000002176 0.000000076 28 6 0.000000231 -0.000001563 0.000000387 29 6 -0.000000338 -0.000001113 0.000000075 30 6 -0.000000238 -0.000000717 0.000000220 31 6 -0.000000125 -0.000002004 0.000000269 32 1 0.000000615 0.000001875 -0.000000311 33 1 -0.000001291 0.000002814 -0.000000373 34 1 0.000000465 -0.000000719 0.000000092 35 1 -0.000002236 -0.000001673 0.000000493 36 1 -0.000000560 0.000000948 -0.000000077 37 1 0.000002221 -0.000001281 -0.000000031 38 1 0.000001960 -0.000001585 0.000000102 39 1 0.000001555 -0.000002210 0.000000242 40 1 -0.000001125 -0.000001079 0.000000315 41 1 -0.000000746 -0.000000554 0.000000213 42 1 -0.000000661 0.000002205 -0.000000330 43 1 0.000000495 0.000002500 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002814 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 0.000000327 RMS 0.000000067 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= 6.28D-11 DEPred=-8.90D-12 R=-7.05D+00 Trust test=-7.05D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00211 0.00398 0.01063 0.01119 Eigenvalues --- 0.01320 0.01488 0.01575 0.01729 0.01794 Eigenvalues --- 0.01833 0.01892 0.01911 0.02038 0.02085 Eigenvalues --- 0.02101 0.02145 0.02151 0.02185 0.02191 Eigenvalues --- 0.02205 0.02216 0.02227 0.02365 0.02411 Eigenvalues --- 0.02466 0.02514 0.02561 0.02606 0.02656 Eigenvalues --- 0.03024 0.03281 0.04674 0.05396 0.05610 Eigenvalues --- 0.05870 0.06034 0.06388 0.07327 0.07532 Eigenvalues --- 0.08214 0.09141 0.09264 0.10725 0.12679 Eigenvalues --- 0.13064 0.14174 0.15818 0.15891 0.15987 Eigenvalues --- 0.15992 0.16001 0.16006 0.16073 0.16103 Eigenvalues --- 0.16576 0.17160 0.17755 0.20489 0.21256 Eigenvalues --- 0.21977 0.22241 0.22863 0.22949 0.23712 Eigenvalues --- 0.23723 0.24073 0.24268 0.24627 0.24912 Eigenvalues --- 0.25007 0.25283 0.25950 0.26355 0.27717 Eigenvalues --- 0.29045 0.29859 0.30639 0.31597 0.32823 Eigenvalues --- 0.33274 0.33607 0.34389 0.34607 0.34941 Eigenvalues --- 0.35000 0.35187 0.35247 0.35301 0.35397 Eigenvalues --- 0.35428 0.35467 0.35565 0.35675 0.35904 Eigenvalues --- 0.35986 0.36120 0.37514 0.40551 0.42039 Eigenvalues --- 0.42493 0.43786 0.45763 0.46151 0.46601 Eigenvalues --- 0.46790 0.47799 0.48279 0.48857 0.49933 Eigenvalues --- 0.50560 0.50901 0.52134 0.52654 0.53637 Eigenvalues --- 0.54741 0.55729 0.56880 0.58702 0.62004 Eigenvalues --- 0.64877 0.69377 1.29952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.77366009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53364014D-03 Skip linear search -- no minimum in search direction. 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 3.29598 0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 0.00000 0.00000 0.00000 0.00000 2.86561 R19 2.05488 -0.00000 0.00000 0.00000 0.00000 2.05488 R20 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 -0.00000 -0.00000 2.93679 R22 2.78272 -0.00000 0.00000 0.00000 0.00000 2.78272 R23 2.80631 -0.00000 0.00000 0.00000 0.00000 2.80631 R24 2.78774 -0.00000 0.00000 0.00000 0.00000 2.78774 R25 2.97502 -0.00000 0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 0.00000 0.00000 -0.00000 -0.00000 2.54363 R27 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 -0.00000 0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 -0.00000 0.00000 -0.00000 -0.00000 2.51117 R32 2.79208 0.00000 0.00000 0.00000 0.00000 2.79208 R33 2.05138 -0.00000 0.00000 -0.00000 -0.00000 2.05138 R34 2.58512 0.00000 0.00000 0.00000 0.00000 2.58512 R35 2.04095 -0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 -0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 -0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 -0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27656 0.00000 0.00000 -0.00000 -0.00000 2.27656 A8 1.95004 -0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 -0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 -0.00000 0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90266 0.00000 0.00000 0.00000 0.00000 1.90266 A18 1.95982 -0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 -0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97809 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 0.00000 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2.18266 0.00000 0.00000 -0.00000 -0.00000 2.18266 A45 2.03501 -0.00000 0.00000 0.00000 0.00000 2.03501 A46 2.13563 -0.00000 0.00000 -0.00000 -0.00000 2.13563 A47 1.93790 0.00000 0.00000 0.00000 0.00000 1.93790 A48 1.94516 -0.00000 0.00000 -0.00000 -0.00000 1.94516 A49 1.99339 -0.00000 0.00000 0.00000 0.00000 1.99339 A50 2.19265 0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09708 -0.00000 0.00000 -0.00000 -0.00000 2.09708 A52 1.93290 0.00000 0.00000 0.00000 0.00000 1.93290 A53 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A54 2.24836 -0.00000 0.00000 0.00000 0.00000 2.24836 A55 1.99598 0.00000 0.00000 -0.00000 -0.00000 1.99598 A56 2.07784 -0.00000 0.00000 -0.00000 -0.00000 2.07784 A57 2.20933 -0.00000 0.00000 0.00000 0.00000 2.20933 A58 2.11767 -0.00000 0.00000 0.00000 0.00000 2.11767 A59 2.08675 0.00000 0.00000 0.00000 0.00000 2.08675 A60 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A61 2.10694 0.00000 0.00000 0.00000 0.00000 2.10694 A62 2.09937 -0.00000 0.00000 0.00000 0.00000 2.09937 A63 2.07683 0.00000 0.00000 -0.00000 -0.00000 2.07683 A64 2.08809 -0.00000 0.00000 -0.00000 -0.00000 2.08809 A65 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A66 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A67 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08921 -0.00000 0.00000 -0.00000 -0.00000 2.08921 A71 2.09062 0.00000 0.00000 -0.00000 -0.00000 2.09062 A72 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 A73 2.10550 -0.00000 0.00000 0.00000 0.00000 2.10550 A74 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A75 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A76 3.14104 -0.00000 0.00000 -0.00000 -0.00000 3.14104 A77 3.14170 0.00000 0.00000 0.00000 0.00000 3.14170 D1 0.01074 0.00000 0.00000 0.00000 0.00000 0.01074 D2 3.14028 0.00000 0.00000 0.00000 0.00000 3.14029 D3 -0.01207 -0.00000 0.00000 -0.00000 -0.00000 -0.01208 D4 3.12482 -0.00000 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1.19813 D23 2.27573 -0.00000 0.00000 -0.00000 -0.00000 2.27573 D24 0.12575 -0.00000 0.00000 -0.00000 -0.00000 0.12575 D25 -1.95253 -0.00000 0.00000 0.00000 0.00000 -1.95253 D26 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D27 -3.13645 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D28 -0.00354 -0.00000 0.00000 -0.00000 -0.00000 -0.00354 D29 -3.13754 0.00000 0.00000 -0.00000 -0.00000 -3.13754 D30 1.19229 0.00000 0.00000 -0.00000 -0.00000 1.19229 D31 -1.31898 -0.00000 0.00000 -0.00001 -0.00001 -1.31899 D32 -2.62186 0.00000 0.00000 -0.00001 -0.00001 -2.62186 D33 -2.98396 0.00000 0.00000 -0.00000 -0.00000 -2.98397 D34 0.78795 -0.00000 0.00000 -0.00001 -0.00001 0.78794 D35 -0.51493 0.00000 0.00000 -0.00001 -0.00001 -0.51493 D36 -0.87997 -0.00000 0.00000 -0.00001 -0.00001 -0.87998 D37 2.89194 -0.00000 0.00000 -0.00001 -0.00001 2.89193 D38 1.58906 -0.00000 0.00000 -0.00001 -0.00001 1.58906 D39 -0.04480 0.00000 0.00000 0.00000 0.00000 -0.04480 D40 -2.56289 0.00000 0.00000 0.00000 0.00000 -2.56289 D41 2.45533 0.00000 0.00000 0.00000 0.00000 2.45534 D42 -0.06276 0.00000 0.00000 0.00000 0.00000 -0.06276 D43 0.07343 -0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66201 -0.00000 0.00000 -0.00000 -0.00000 2.66200 D45 -2.38777 -0.00000 0.00000 -0.00000 -0.00000 -2.38777 D46 0.20081 -0.00000 0.00000 -0.00000 -0.00000 0.20081 D47 -2.88887 0.00000 0.00000 -0.00001 -0.00001 -2.88888 D48 0.26727 0.00000 0.00000 -0.00001 -0.00001 0.26727 D49 -0.30135 -0.00000 0.00000 -0.00001 -0.00001 -0.30136 D50 2.85479 -0.00000 0.00000 -0.00000 -0.00000 2.85479 D51 2.27230 0.00000 0.00000 -0.00001 -0.00001 2.27229 D52 -0.85474 0.00000 0.00000 -0.00001 -0.00001 -0.85475 D53 0.09959 0.00000 0.00000 0.00001 0.00001 0.09960 D54 3.08419 -0.00000 0.00000 0.00001 0.00001 3.08419 D55 -2.44747 0.00000 0.00000 0.00001 0.00001 -2.44746 D56 0.53713 0.00000 0.00000 0.00001 0.00001 0.53713 D57 1.27249 0.00000 0.00000 0.00001 0.00001 1.27251 D58 -2.02609 0.00000 0.00000 0.00001 0.00001 -2.02609 D59 -0.19294 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0.00000 -0.00597 D96 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12777 -0.00000 0.00000 0.00000 0.00000 3.12777 D100 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 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 0.000018 0.000004 NO Predicted change in Energy=-6.961922D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584626 5.330262 7.265208 2 9 0 -1.125423 7.963642 3.821209 3 9 0 3.877695 9.621057 3.833777 4 8 0 3.100396 5.639148 4.899516 5 1 0 3.273693 5.388919 3.970157 6 7 0 5.295562 7.402830 0.961022 7 7 0 4.412897 6.002091 2.487242 8 7 0 4.967172 7.072503 3.096495 9 7 0 2.037912 7.548864 8.475190 10 7 0 -0.336781 9.378607 15.477752 11 6 0 4.632052 6.248121 1.207816 12 6 0 5.484371 7.896152 2.171185 13 6 0 4.926705 7.188470 4.545417 14 6 0 3.519861 6.944328 5.056012 15 6 0 2.407632 8.020045 4.911252 16 6 0 1.048155 7.531970 4.566375 17 6 0 0.103973 8.391330 4.139976 18 6 0 0.340260 9.823147 4.264330 19 6 0 1.629369 10.190999 4.202183 20 6 0 2.656448 9.360464 4.347683 21 6 0 3.044765 7.597293 6.287409 22 6 0 2.261842 6.935271 7.351263 23 6 0 0.958169 5.544113 8.847034 24 6 0 1.299526 6.773130 9.341383 25 6 0 0.947519 7.316334 10.666804 26 6 0 0.338354 6.517521 11.643085 27 6 0 0.004335 7.043575 12.880741 28 6 0 0.282830 8.386619 13.160068 29 6 0 0.896399 9.193139 12.195985 30 6 0 1.225011 8.657218 10.959801 31 6 0 -0.060397 8.936574 14.444097 32 1 0 4.301063 5.570772 0.434190 33 1 0 5.970526 8.827002 2.424545 34 1 0 0.817722 6.479339 4.673695 35 1 0 -0.478058 10.458556 4.597185 36 1 0 3.667885 8.390623 6.688347 37 1 0 0.377298 4.763381 9.315537 38 1 0 0.129599 5.472157 11.442407 39 1 0 -0.466151 6.422511 13.634580 40 1 0 1.110369 10.232213 12.420021 41 1 0 1.700247 9.271554 10.204354 42 1 0 5.298530 8.173801 4.816162 43 1 0 5.571039 6.420356 4.982513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112748 0.000000 3 F 5.953470 5.270519 0.000000 4 O 2.826564 4.942021 4.194711 0.000000 5 H 3.703208 5.099373 4.277197 0.977934 0.000000 6 N 7.603246 7.051542 3.896614 4.841598 4.147130 7 N 5.592802 6.024960 3.898271 2.770100 1.967944 8 N 5.644040 6.199924 2.868044 2.964834 2.542757 9 N 2.567434 5.642541 5.405692 4.190624 5.146633 10 N 9.355575 11.768563 12.385586 11.734428 12.703459 11 C 6.842606 6.551439 4.340671 4.042953 3.195919 12 C 6.909476 6.812967 2.884600 4.268629 3.796000 13 C 4.692514 6.144398 2.743052 2.420989 2.510331 14 C 3.351251 4.913492 2.964252 1.379832 1.912846 15 C 3.667885 3.697818 2.425959 2.479664 2.925499 16 C 3.524062 2.337960 3.592670 2.811664 3.146611 17 C 4.618392 1.340129 3.980825 4.138836 4.369260 18 C 5.544342 2.408805 3.569267 5.052491 5.324843 19 C 5.745510 3.563024 2.348516 4.834206 5.081104 20 C 5.089526 4.065813 1.350353 3.788113 4.036916 21 C 2.868366 4.858686 3.287812 2.400765 3.209202 22 C 1.744156 4.999240 4.711384 2.897269 3.853171 23 C 1.714746 5.954359 7.090688 4.492334 5.400895 24 C 2.544337 6.145732 6.715011 4.925366 5.887567 25 C 3.990144 7.181802 7.783826 6.380395 7.346503 26 C 4.704103 8.087994 9.118342 7.340036 8.292393 27 C 6.080047 9.175947 10.173195 8.675134 9.634578 28 C 6.766488 9.453908 10.071077 9.150081 10.118593 29 C 6.301432 8.702661 8.888069 8.409930 9.369518 30 C 4.984774 7.547522 7.664590 7.025159 7.983358 31 C 8.200490 10.720384 11.338253 10.581240 11.550127 32 H 7.355249 6.829677 5.304832 4.624437 3.686682 33 H 7.409138 7.283444 2.645071 4.952327 4.634894 34 H 2.936743 2.589537 4.465343 2.442850 2.777728 35 H 6.137786 2.691806 4.500753 6.010277 6.337982 36 H 3.746804 5.601661 3.115535 3.330551 4.068682 37 H 2.445985 6.533566 8.117850 5.261508 6.111750 38 H 4.425633 8.115740 9.442079 7.187693 8.107205 39 H 6.779940 9.955500 11.187289 9.467589 10.414212 40 H 7.129246 9.169774 9.041858 9.034072 9.976857 41 H 4.917899 7.102083 6.741489 6.579977 7.511045 42 H 5.279831 6.503943 2.253532 3.356070 3.545597 43 H 4.721280 6.969431 3.798881 2.592537 2.714135 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624846 6.143113 0.000000 10 N 15.695937 14.237754 13.665488 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825357 15.431147 12 C 1.320421 2.198957 1.342420 7.192994 14.599596 13 C 3.609695 2.430551 1.454119 4.890615 12.329514 14 C 4.486902 2.878178 2.439436 3.775236 11.375942 15 C 4.932080 3.737519 3.277563 3.613912 11.001292 16 C 5.572766 4.240851 4.210742 4.032212 11.152858 17 C 6.167292 5.196809 5.145762 4.821198 11.389211 18 C 6.428438 5.860452 5.508013 5.077965 11.242634 19 C 5.632050 5.313756 4.699840 5.040474 11.474501 20 C 4.718764 4.221969 3.484205 4.549812 11.525544 21 C 5.785698 4.342548 3.762045 2.408835 9.953408 22 C 7.089235 5.399682 5.043877 1.299943 8.874827 23 C 9.190048 7.252023 7.174732 2.307192 7.768311 24 C 9.305659 7.567485 7.248440 1.377413 6.864476 25 C 10.635562 8.980051 8.574768 2.458903 5.389584 26 C 11.809494 10.034791 9.735407 3.740016 4.831800 27 C 13.046296 11.337766 10.970964 4.878487 3.509018 28 C 13.225432 11.689852 11.177900 5.072497 2.596077 29 C 12.197633 10.807786 10.191615 4.225046 3.510715 30 C 10.868232 9.433800 8.851365 2.839463 4.834405 31 C 14.588762 13.099158 12.550668 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584427 16.196233 33 H 2.150754 3.226493 2.129907 7.328669 14.507674 34 H 5.889637 4.234811 4.478541 4.133293 11.245722 35 H 7.476218 6.945026 6.585435 5.462173 10.934943 36 H 6.035505 4.889725 4.040666 2.560894 9.709125 37 H 10.047583 8.027831 8.066936 3.350035 7.731954 38 H 11.843737 9.940948 9.778418 4.093745 5.635767 39 H 13.956269 12.175591 11.874119 5.844511 3.486047 40 H 12.523175 11.289851 10.572929 4.860288 3.488926 41 H 10.092453 8.809181 8.125902 2.464080 5.654173 42 H 3.931477 3.305228 2.068794 4.940715 12.119315 43 H 4.148920 2.782555 2.084949 5.094635 12.401759 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065746 3.617665 1.516418 0.000000 15 C 4.669389 4.121848 2.677887 1.554084 0.000000 16 C 5.076662 5.054658 3.893787 2.587353 1.485037 17 C 5.804688 5.750654 4.986983 3.821155 2.457553 18 C 6.367305 5.878473 5.296793 4.361677 2.818460 19 C 5.790391 4.924664 4.472742 3.852773 2.412781 20 C 4.842360 3.857266 3.148130 2.661752 1.475209 21 C 5.490173 4.794193 2.596799 1.472554 1.574314 22 C 6.620574 6.175855 3.877934 2.617416 2.674256 23 C 8.505921 8.401520 6.079234 4.784841 4.870479 24 C 8.805468 8.377699 6.027456 4.829451 4.733789 25 C 10.207317 9.648562 7.302167 6.183552 5.979425 26 C 11.287305 10.867336 8.478208 7.327596 7.201185 27 C 12.581958 12.060359 9.681339 8.578761 8.381055 28 C 12.897489 12.167667 9.859682 8.845015 8.525968 29 C 11.973642 11.100823 8.876556 7.932144 7.531754 30 C 10.607209 9.795975 7.550104 6.561634 6.195929 31 C 14.298461 13.507453 11.221003 10.243213 9.889708 32 H 1.080210 3.134448 4.462126 4.884484 5.443171 33 H 3.150011 1.080287 2.876187 4.058922 4.419175 34 H 5.158962 5.481562 4.171697 2.768381 2.226661 35 H 7.438333 6.928344 6.317246 5.342628 3.791066 36 H 5.962897 4.893758 2.760787 2.185908 2.209894 37 H 9.275911 9.324066 7.023688 5.725013 5.841733 38 H 11.208080 10.977471 8.574755 7.378834 7.371374 39 H 13.433039 12.999605 10.596342 9.473774 9.322403 40 H 12.409221 11.385416 9.264889 8.416915 7.934620 41 H 9.933494 8.985717 6.839066 5.935688 5.484851 42 H 4.143983 2.665994 1.087397 2.175499 2.896545 43 H 3.893546 3.176326 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726959 4.044951 3.616466 2.649924 22 C 3.095914 4.133869 4.643432 4.573455 3.880562 23 C 4.720562 5.567107 6.300247 6.604445 6.139449 24 C 4.841459 5.576966 5.999939 6.180777 5.785548 25 C 6.105069 6.668334 6.902504 7.107739 6.857856 26 C 7.184201 7.737101 8.085368 8.398105 8.165706 27 C 8.393853 8.844622 9.059879 9.373600 9.231183 28 C 8.669931 9.021866 9.011163 9.236485 9.178266 29 C 7.809831 8.134502 7.976049 8.089119 8.044975 30 C 6.494101 6.916461 6.853576 6.941282 6.801740 31 C 10.038485 10.319845 10.226152 10.455893 10.464153 32 H 5.612724 6.269288 6.959931 6.533164 5.690515 33 H 5.522163 6.127721 6.006415 4.885298 3.868612 34 H 1.082889 2.109503 3.402441 3.828513 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330643 36 H 3.478941 4.381286 4.359023 3.684822 2.728058 37 H 5.538020 6.326385 7.149636 7.561290 7.141937 38 H 7.236462 7.864332 8.396444 8.771409 8.475789 39 H 9.260473 9.713330 10.000810 10.371249 10.228814 40 H 8.305115 8.541711 8.202176 8.234314 8.265165 41 H 5.936175 6.332421 6.118636 6.072599 5.934881 42 H 4.305813 5.242897 5.254456 4.231879 2.933980 43 H 4.676038 5.872258 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097035 4.721658 3.024830 2.507393 1.400824 27 C 7.281679 5.973541 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209432 4.268415 2.793507 29 C 6.486407 5.516678 4.953250 3.764002 2.421447 30 C 5.125056 4.130577 3.771791 2.484877 1.400292 31 C 8.829908 7.726985 6.623698 5.706800 4.231904 32 H 6.320225 7.339358 9.052712 9.475916 10.908696 33 H 4.999398 6.450235 8.783476 8.595306 9.769727 34 H 2.968773 3.076154 4.279151 4.701676 6.052666 35 H 4.842929 5.244572 6.654000 6.264949 6.981842 36 H 1.085542 2.129428 4.483872 3.906918 4.937875 37 H 4.931125 3.482382 1.080023 2.211394 2.944257 38 H 6.291931 4.839899 2.725375 2.734147 2.161375 39 H 8.227245 6.869129 5.071574 4.655329 3.406622 40 H 6.949362 6.155325 5.896413 4.634550 3.406265 41 H 4.466916 3.730112 4.035693 2.673466 2.145541 42 H 2.752523 4.145138 6.480889 6.199318 7.341428 43 H 3.077335 4.102060 6.081191 6.113102 7.381794 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724330 32 H 11.926388 13.249440 13.639031 12.769225 11.391959 33 H 11.047015 12.169966 12.157108 11.016437 9.767259 34 H 6.985960 8.266533 8.714491 7.997234 6.665146 35 H 8.114369 8.972853 8.842785 7.825099 6.828481 36 H 6.256494 7.319965 7.303546 6.217656 4.927883 37 H 2.914791 4.248419 5.283673 5.309351 4.310938 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599621 9.713050 9.737726 8.653300 7.387256 43 H 8.470752 9.682902 9.934976 9.031875 7.721365 31 32 33 34 35 31 C 0.000000 32 H 15.054184 0.000000 33 H 13.448185 4.165531 0.000000 34 H 10.112856 5.561705 6.092748 0.000000 35 H 9.972590 8.003809 6.997612 4.185578 0.000000 36 H 8.622634 6.889627 4.865448 3.979354 5.083124 37 H 6.626405 9.743005 9.761300 4.968418 7.445099 38 H 4.587856 11.772497 11.255810 6.877746 8.490612 39 H 2.672165 14.060658 13.148280 9.052570 9.897692 40 H 2.673249 13.250272 11.202914 8.612507 7.985681 41 H 4.602989 10.766436 8.885850 6.258075 6.131421 42 H 11.045228 5.193494 2.568673 4.792612 6.215869 43 H 11.294512 4.798112 3.534789 4.763703 7.283344 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605906 2.255503 0.000000 39 H 8.319487 4.703005 2.462461 0.000000 40 H 6.540981 6.331141 4.957396 4.298186 0.000000 41 H 4.124311 4.781613 4.293615 4.957497 2.485961 42 H 2.492206 7.489583 8.827449 10.680031 8.921683 43 H 3.227044 6.963878 8.499328 10.550162 9.473350 41 42 43 41 H 0.000000 42 H 6.571553 0.000000 43 H 7.097885 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256886 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7046920781 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000007 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1480. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2412 1998. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1480. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1794 1303. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001611 -0.000000352 -0.000000130 2 9 -0.000000468 -0.000001927 0.000000434 3 9 -0.000001646 0.000001368 -0.000000072 4 8 0.000001074 0.000000743 -0.000000174 5 1 0.000001139 0.000000974 -0.000000328 6 7 -0.000000591 0.000002487 -0.000000075 7 7 0.000000451 0.000001691 -0.000000320 8 7 -0.000000011 0.000002242 -0.000000370 9 7 0.000000236 -0.000000285 -0.000000080 10 7 -0.000000248 -0.000002226 0.000000421 11 6 0.000000307 0.000002155 -0.000000569 12 6 -0.000000737 0.000002589 -0.000000590 13 6 0.000000040 0.000002008 -0.000000352 14 6 0.000000165 0.000000794 -0.000000176 15 6 -0.000000548 0.000000532 0.000000054 16 6 -0.000000187 -0.000000567 0.000000085 17 6 -0.000000976 -0.000001220 0.000000257 18 6 -0.000001961 -0.000001137 0.000000396 19 6 -0.000001935 -0.000000159 0.000000252 20 6 -0.000001563 0.000000425 0.000000052 21 6 -0.000000048 0.000000648 -0.000000139 22 6 0.000000438 0.000000082 0.000000003 23 6 0.000001563 -0.000000985 0.000000093 24 6 0.000000831 -0.000000653 0.000000014 25 6 0.000000646 -0.000001093 0.000000081 26 6 0.000001251 -0.000001523 0.000000227 27 6 0.000001103 -0.000001829 0.000000238 28 6 0.000000156 -0.000001647 0.000000333 29 6 -0.000000513 -0.000001277 0.000000218 30 6 -0.000000253 -0.000000831 0.000000225 31 6 0.000000053 -0.000002124 0.000000188 32 1 0.000000577 0.000001870 -0.000000344 33 1 -0.000001360 0.000002784 -0.000000358 34 1 0.000000466 -0.000000730 0.000000088 35 1 -0.000002187 -0.000001621 0.000000473 36 1 -0.000000568 0.000001014 -0.000000104 37 1 0.000002165 -0.000001386 0.000000033 38 1 0.000001973 -0.000001704 0.000000095 39 1 0.000001595 -0.000002217 0.000000215 40 1 -0.000001167 -0.000001071 0.000000286 41 1 -0.000000797 -0.000000543 0.000000186 42 1 -0.000000620 0.000002277 -0.000000323 43 1 0.000000542 0.000002425 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002784 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 0.000000209 RMS 0.000000056 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 33 DE= -3.41D-11 DEPred=-6.96D-12 R= 4.90D+00 Trust test= 4.90D+00 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00121 0.00237 0.00366 0.01054 0.01131 Eigenvalues --- 0.01331 0.01492 0.01583 0.01725 0.01794 Eigenvalues --- 0.01830 0.01891 0.01913 0.02041 0.02085 Eigenvalues --- 0.02101 0.02145 0.02151 0.02184 0.02192 Eigenvalues --- 0.02205 0.02216 0.02230 0.02365 0.02401 Eigenvalues --- 0.02480 0.02513 0.02558 0.02601 0.02650 Eigenvalues --- 0.03043 0.03343 0.04629 0.05398 0.05673 Eigenvalues --- 0.05851 0.06068 0.06386 0.07301 0.07566 Eigenvalues --- 0.08314 0.09122 0.09274 0.10574 0.12617 Eigenvalues --- 0.13152 0.14226 0.15802 0.15886 0.15985 Eigenvalues --- 0.15993 0.16001 0.16007 0.16068 0.16097 Eigenvalues --- 0.16583 0.16960 0.17757 0.20524 0.21314 Eigenvalues --- 0.21992 0.22215 0.22831 0.22906 0.23703 Eigenvalues --- 0.23754 0.24060 0.24257 0.24632 0.24925 Eigenvalues --- 0.25004 0.25244 0.26011 0.26401 0.28174 Eigenvalues --- 0.29438 0.29886 0.31003 0.31653 0.33011 Eigenvalues --- 0.33278 0.33853 0.34359 0.34612 0.34929 Eigenvalues --- 0.35009 0.35187 0.35246 0.35303 0.35397 Eigenvalues --- 0.35433 0.35477 0.35575 0.35670 0.35898 Eigenvalues --- 0.35984 0.36134 0.37902 0.40226 0.41938 Eigenvalues --- 0.42499 0.43998 0.45762 0.45887 0.46442 Eigenvalues --- 0.46835 0.47803 0.48347 0.49067 0.49612 Eigenvalues --- 0.50598 0.50923 0.52247 0.52316 0.53632 Eigenvalues --- 0.54778 0.55661 0.56945 0.58721 0.61874 Eigenvalues --- 0.64841 0.69232 1.29931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-6.62325908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28282 0.71718 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 -0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 -0.00000 0.00000 0.00000 2.74789 R13 2.45654 -0.00000 -0.00000 0.00000 -0.00000 2.45654 R14 2.60293 0.00000 -0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 -0.00000 0.00000 -0.00000 2.18770 R16 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 0.00000 -0.00000 0.00000 0.00000 2.86561 R19 2.05488 0.00000 -0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 -0.00000 0.00000 2.93679 R22 2.78272 0.00000 -0.00000 0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 -0.00000 0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 -0.00000 0.00000 -0.00000 2.78774 R25 2.97502 0.00000 0.00000 -0.00000 0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 -0.00000 -0.00000 0.00000 -0.00000 2.75239 R29 2.53602 0.00000 0.00000 -0.00000 0.00000 2.53602 R30 2.05640 -0.00000 0.00000 -0.00000 0.00000 2.05640 R31 2.51117 -0.00000 0.00000 -0.00000 0.00000 2.51117 R32 2.79208 -0.00000 -0.00000 0.00000 -0.00000 2.79208 R33 2.05138 -0.00000 0.00000 -0.00000 0.00000 2.05138 R34 2.58512 0.00000 -0.00000 -0.00000 -0.00000 2.58512 R35 2.04095 0.00000 0.00000 -0.00000 0.00000 2.04095 R36 2.78741 -0.00000 -0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 0.00000 -0.00000 0.00000 -0.00000 2.64717 R38 2.64617 0.00000 -0.00000 0.00000 0.00000 2.64617 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R41 2.64518 -0.00000 -0.00000 0.00000 -0.00000 2.64518 R42 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 -0.00000 0.00000 0.00000 2.64318 R44 2.71818 -0.00000 -0.00000 0.00000 -0.00000 2.71818 R45 2.62076 -0.00000 -0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 0.00000 -0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 0.00000 2.04751 A1 1.55237 0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 -0.00000 -0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 0.00000 0.00000 -0.00000 0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 0.00000 1.79382 A5 1.91075 0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 -0.00000 -0.00000 -0.00000 -0.00000 2.09585 A7 2.27656 0.00000 0.00000 0.00000 0.00000 2.27656 A8 1.95004 0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 -0.00000 -0.00000 0.00000 -0.00000 2.00036 A10 2.15819 0.00000 -0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 0.00000 2.12463 A12 1.92560 -0.00000 -0.00000 0.00000 -0.00000 1.92560 A13 2.21583 0.00000 0.00000 -0.00000 0.00000 2.21583 A14 2.14172 -0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 -0.00000 -0.00000 0.00000 -0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 0.00000 1.88688 A17 1.90266 0.00000 -0.00000 0.00000 0.00000 1.90266 A18 1.95982 0.00000 0.00000 -0.00000 0.00000 1.95982 A19 1.87436 -0.00000 -0.00000 -0.00000 -0.00000 1.87436 A20 1.91286 -0.00000 0.00000 -0.00000 0.00000 1.91286 A21 1.97810 -0.00000 -0.00000 0.00000 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-0.00131 D109 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 -0.00000 0.00000 0.00000 0.00089 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=-1.396544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584625 5.330262 7.265209 2 9 0 -1.125419 7.963652 3.821202 3 9 0 3.877705 9.621056 3.833786 4 8 0 3.100391 5.639148 4.899516 5 1 0 3.273686 5.388919 3.970156 6 7 0 5.295558 7.402830 0.961022 7 7 0 4.412892 6.002090 2.487241 8 7 0 4.967170 7.072499 3.096495 9 7 0 2.037912 7.548863 8.475190 10 7 0 -0.336786 9.378607 15.477751 11 6 0 4.632044 6.248122 1.207815 12 6 0 5.484370 7.896149 2.171186 13 6 0 4.926705 7.188464 4.545418 14 6 0 3.519860 6.944326 5.056013 15 6 0 2.407634 8.020047 4.911253 16 6 0 1.048157 7.531975 4.566374 17 6 0 0.103978 8.391337 4.139972 18 6 0 0.340268 9.823154 4.264325 19 6 0 1.629378 10.191003 4.202182 20 6 0 2.656455 9.360465 4.347686 21 6 0 3.044766 7.597291 6.287410 22 6 0 2.261841 6.935271 7.351263 23 6 0 0.958168 5.544113 8.847035 24 6 0 1.299526 6.773129 9.341384 25 6 0 0.947519 7.316334 10.666805 26 6 0 0.338372 6.517515 11.643092 27 6 0 0.004353 7.043568 12.880748 28 6 0 0.282828 8.386618 13.160068 29 6 0 0.896379 9.193144 12.195979 30 6 0 1.224992 8.657222 10.959795 31 6 0 -0.060401 8.936573 14.444097 32 1 0 4.301053 5.570776 0.434188 33 1 0 5.970527 8.826997 2.424547 34 1 0 0.817721 6.479345 4.673695 35 1 0 -0.478048 10.458565 4.597177 36 1 0 3.667888 8.390620 6.688348 37 1 0 0.377297 4.763381 9.315538 38 1 0 0.129634 5.472146 11.442420 39 1 0 -0.466118 6.422500 13.634593 40 1 0 1.110334 10.232222 12.420009 41 1 0 1.700215 9.271564 10.204342 42 1 0 5.298535 8.173792 4.816164 43 1 0 5.571036 6.420346 4.982511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112755 0.000000 3 F 5.953469 5.270521 0.000000 4 O 2.826563 4.942019 4.194710 0.000000 5 H 3.703207 5.099369 4.277198 0.977934 0.000000 6 N 7.603244 7.051531 3.896615 4.841597 4.147130 7 N 5.592801 6.024953 3.898272 2.770101 1.967944 8 N 5.644039 6.199918 2.868044 2.964834 2.542757 9 N 2.567434 5.642546 5.405688 4.190623 5.146633 10 N 9.355574 11.768567 12.385582 11.734428 12.703459 11 C 6.842606 6.551428 4.340672 4.042953 3.195918 12 C 6.909475 6.812959 2.884599 4.268628 3.796000 13 C 4.692513 6.144396 2.743051 2.420989 2.510330 14 C 3.351251 4.913492 2.964250 1.379832 1.912846 15 C 3.667887 3.697818 2.425959 2.479663 2.925499 16 C 3.524067 2.337960 3.592671 2.811662 3.146609 17 C 4.618398 1.340129 3.980826 4.138834 4.369257 18 C 5.544349 2.408805 3.569267 5.052490 5.324840 19 C 5.745515 3.563024 2.348516 4.834206 5.081102 20 C 5.089528 4.065813 1.350353 3.788113 4.036915 21 C 2.868366 4.858687 3.287808 2.400765 3.209202 22 C 1.744156 4.999244 4.711381 2.897269 3.853170 23 C 1.714746 5.954369 7.090686 4.492333 5.400894 24 C 2.544337 6.145740 6.715008 4.925365 5.887566 25 C 3.990144 7.181809 7.783823 6.380395 7.346502 26 C 4.704103 8.088014 9.118339 7.340034 8.292391 27 C 6.080046 9.175965 10.173192 8.675132 9.634576 28 C 6.766488 9.453914 10.071074 9.150081 10.118593 29 C 6.301431 8.702655 8.888064 8.409930 9.369518 30 C 4.984774 7.547515 7.664585 7.025160 7.983358 31 C 8.200489 10.720389 11.338249 10.581240 11.550126 32 H 7.355248 6.829665 5.304834 4.624437 3.686682 33 H 7.409137 7.283437 2.645069 4.952327 4.634894 34 H 2.936746 2.589537 4.465344 2.442849 2.777726 35 H 6.137793 2.691805 4.500753 6.010277 6.337979 36 H 3.746804 5.601662 3.115530 3.330551 4.068682 37 H 2.445986 6.533576 8.117849 5.261507 6.111749 38 H 4.425633 8.115771 9.442077 7.187690 8.107202 39 H 6.779940 9.955525 11.187287 9.467587 10.414210 40 H 7.129245 9.169759 9.041853 9.034073 9.976858 41 H 4.917898 7.102064 6.741484 6.579979 7.511046 42 H 5.279830 6.503944 2.253530 3.356070 3.545597 43 H 4.721277 6.969429 3.798880 2.592536 2.714133 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624846 6.143113 0.000000 10 N 15.695936 14.237755 13.665488 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825356 15.431146 12 C 1.320421 2.198957 1.342420 7.192993 14.599596 13 C 3.609695 2.430551 1.454119 4.890616 12.329516 14 C 4.486901 2.878178 2.439436 3.775236 11.375942 15 C 4.932077 3.737518 3.277562 3.613912 11.001291 16 C 5.572760 4.240847 4.210739 4.032213 11.152858 17 C 6.167282 5.196803 5.145757 4.821201 11.389214 18 C 6.428427 5.860445 5.508008 5.077970 11.242639 19 C 5.632042 5.313752 4.699837 5.040477 11.474504 20 C 4.718759 4.221967 3.484203 4.549812 11.525544 21 C 5.785696 4.342548 3.762045 2.408835 9.953409 22 C 7.089233 5.399682 5.043876 1.299943 8.874827 23 C 9.190047 7.252023 7.174731 2.307193 7.768310 24 C 9.305657 7.567485 7.248439 1.377413 6.864476 25 C 10.635560 8.980051 8.574768 2.458903 5.389583 26 C 11.809491 10.034789 9.735404 3.740015 4.831800 27 C 13.046294 11.337764 10.970962 4.878486 3.509018 28 C 13.225431 11.689852 11.177901 5.072497 2.596077 29 C 12.197633 10.807788 10.191618 4.225047 3.510715 30 C 10.868232 9.433801 8.851369 2.839464 4.834405 31 C 14.588761 13.099158 12.550669 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584426 16.196232 33 H 2.150754 3.226493 2.129907 7.328668 14.507674 34 H 5.889633 4.234809 4.478540 4.133292 11.245720 35 H 7.476207 6.945019 6.585430 5.462180 10.934951 36 H 6.035503 4.889725 4.040666 2.560895 9.709126 37 H 10.047582 8.027831 8.066936 3.350035 7.731953 38 H 11.843733 9.940945 9.778412 4.093743 5.635767 39 H 13.956266 12.175588 11.874116 5.844510 3.486047 40 H 12.523176 11.289854 10.572935 4.860289 3.488925 41 H 10.092454 8.809184 8.125907 2.464082 5.654173 42 H 3.931477 3.305228 2.068794 4.940716 12.119317 43 H 4.148920 2.782555 2.084949 5.094637 12.401763 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065745 3.617664 1.516418 0.000000 15 C 4.669386 4.121846 2.677887 1.554084 0.000000 16 C 5.076657 5.054654 3.893786 2.587353 1.485037 17 C 5.804679 5.750647 4.986982 3.821155 2.457553 18 C 6.367295 5.878466 5.296792 4.361677 2.818460 19 C 5.790384 4.924658 4.472741 3.852774 2.412782 20 C 4.842357 3.857262 3.148130 2.661752 1.475209 21 C 5.490173 4.794192 2.596800 1.472554 1.574314 22 C 6.620574 6.175854 3.877934 2.617416 2.674256 23 C 8.505920 8.401519 6.079234 4.784841 4.870480 24 C 8.805467 8.377698 6.027456 4.829451 4.733790 25 C 10.207316 9.648561 7.302168 6.183552 5.979426 26 C 11.287303 10.867333 8.478205 7.327594 7.201188 27 C 12.581957 12.060356 9.681337 8.578760 8.381058 28 C 12.897488 12.167667 9.859684 8.845015 8.525968 29 C 11.973642 11.100825 8.876562 7.932146 7.531751 30 C 10.607209 9.795977 7.550110 6.561636 6.195926 31 C 14.298460 13.507453 11.221005 10.243213 9.889708 32 H 1.080210 3.134448 4.462126 4.884483 5.443168 33 H 3.150011 1.080287 2.876187 4.058921 4.419172 34 H 5.158958 5.481559 4.171697 2.768381 2.226661 35 H 7.438323 6.928336 6.317246 5.342629 3.791066 36 H 5.962897 4.893757 2.760788 2.185908 2.209894 37 H 9.275910 9.324065 7.023688 5.725013 5.841735 38 H 11.208077 10.977466 8.574747 7.378830 7.371379 39 H 13.433037 12.999601 10.596337 9.473772 9.322407 40 H 12.409222 11.385420 9.264898 8.416918 7.934616 41 H 9.933495 8.985721 6.839077 5.935692 5.484846 42 H 4.143983 2.665994 1.087397 2.175499 2.896547 43 H 3.893546 3.176327 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726960 4.044953 3.616468 2.649924 22 C 3.095916 4.133872 4.643436 4.573458 3.880563 23 C 4.720567 5.567115 6.300256 6.604451 6.139451 24 C 4.841462 5.576972 5.999946 6.180782 5.785549 25 C 6.105071 6.668339 6.902511 7.107744 6.857857 26 C 7.184209 7.737116 8.085385 8.398117 8.165710 27 C 8.393860 8.844636 9.059894 9.373611 9.231187 28 C 8.669932 9.021870 9.011170 9.236489 9.178266 29 C 7.809826 8.134497 7.976045 8.089117 8.044972 30 C 6.494096 6.916455 6.853572 6.941279 6.801737 31 C 10.038486 10.319849 10.226158 10.455897 10.464153 32 H 5.612718 6.269278 6.959921 6.533156 5.690511 33 H 5.522159 6.127715 6.006408 4.885292 3.868608 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381287 4.359025 3.684824 2.728057 37 H 5.538025 6.326393 7.149645 7.561296 7.141939 38 H 7.236476 7.864355 8.396468 8.771425 8.475795 39 H 9.260483 9.713349 10.000831 10.371263 10.228819 40 H 8.305105 8.541699 8.202165 8.234306 8.265159 41 H 5.936163 6.332405 6.118620 6.072588 5.934873 42 H 4.305814 5.242898 5.254458 4.231882 2.933982 43 H 4.676037 5.872257 6.281387 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097034 4.721657 3.024830 2.507392 1.400824 27 C 7.281678 5.973541 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209431 4.268415 2.793507 29 C 6.486409 5.516679 4.953248 3.764002 2.421446 30 C 5.125057 4.130578 3.771790 2.484877 1.400292 31 C 8.829908 7.726985 6.623698 5.706800 4.231903 32 H 6.320224 7.339358 9.052712 9.475915 10.908695 33 H 4.999397 6.450234 8.783475 8.595305 9.769726 34 H 2.968772 3.076154 4.279153 4.701677 6.052667 35 H 4.842933 5.244578 6.654010 6.264959 6.981852 36 H 1.085542 2.129428 4.483872 3.906918 4.937876 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291929 4.839897 2.725376 2.734147 2.161375 39 H 8.227244 6.869129 5.071575 4.655329 3.406622 40 H 6.949364 6.155326 5.896412 4.634550 3.406265 41 H 4.466919 3.730114 4.035691 2.673466 2.145541 42 H 2.752524 4.145138 6.480888 6.199318 7.341429 43 H 3.077337 4.102061 6.081190 6.113103 7.381795 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724329 32 H 11.926387 13.249439 13.639030 12.769224 11.391958 33 H 11.047011 12.169964 12.157108 11.016439 9.767261 34 H 6.985967 8.266538 8.714490 7.997227 6.665139 35 H 8.114391 8.972874 8.842794 7.825097 6.828477 36 H 6.256491 7.319963 7.303547 6.217660 4.927887 37 H 2.914792 4.248419 5.283671 5.309349 4.310936 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874065 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392550 3.873379 3.395354 2.149167 1.083494 42 H 8.599617 9.713048 9.737728 8.653307 7.387263 43 H 8.470747 9.682898 9.934979 9.031885 7.721375 31 32 33 34 35 31 C 0.000000 32 H 15.054183 0.000000 33 H 13.448185 4.165531 0.000000 34 H 10.112854 5.561702 6.092746 0.000000 35 H 9.972599 8.003798 6.997604 4.185578 0.000000 36 H 8.622635 6.889626 4.865447 3.979353 5.083128 37 H 6.626404 9.743004 9.761299 4.968422 7.445110 38 H 4.587856 11.772496 11.255803 6.877758 8.490643 39 H 2.672165 14.060656 13.148276 9.052578 9.897720 40 H 2.673249 13.250271 11.202919 8.612496 7.985668 41 H 4.602988 10.766435 8.885856 6.258062 6.131403 42 H 11.045230 5.193494 2.568674 4.792613 6.215871 43 H 11.294515 4.798111 3.534791 4.763701 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605901 2.255508 0.000000 39 H 8.319484 4.703006 2.462461 0.000000 40 H 6.540988 6.331138 4.957396 4.298186 0.000000 41 H 4.124320 4.781610 4.293615 4.957497 2.485961 42 H 2.492207 7.489583 8.827440 10.680025 8.921694 43 H 3.227047 6.963877 8.499315 10.550154 9.473365 41 42 43 41 H 0.000000 42 H 6.571566 0.000000 43 H 7.097902 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256887 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7047188733 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2460 1742. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 730 586. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001562 -0.000000406 -0.000000088 2 9 -0.000000538 -0.000001957 0.000000434 3 9 -0.000001651 0.000001393 -0.000000124 4 8 0.000001137 0.000000789 -0.000000272 5 1 0.000001127 0.000000952 -0.000000256 6 7 -0.000000524 0.000002517 -0.000000321 7 7 0.000000482 0.000001774 -0.000000326 8 7 -0.000000061 0.000002097 -0.000000362 9 7 0.000000231 -0.000000134 0.000000019 10 7 -0.000000214 -0.000002252 0.000000466 11 6 0.000000292 0.000002142 -0.000000379 12 6 -0.000000793 0.000002560 -0.000000497 13 6 0.000000001 0.000002016 -0.000000343 14 6 0.000000138 0.000000803 -0.000000177 15 6 -0.000000503 0.000000453 0.000000117 16 6 -0.000000208 -0.000000596 0.000000097 17 6 -0.000000905 -0.000001266 0.000000264 18 6 -0.000001837 -0.000000906 0.000000376 19 6 -0.000002090 -0.000000266 0.000000279 20 6 -0.000001562 0.000000496 0.000000061 21 6 -0.000000029 0.000000678 -0.000000238 22 6 0.000000441 -0.000000038 -0.000000033 23 6 0.000001584 -0.000000988 -0.000000021 24 6 0.000000843 -0.000000735 0.000000021 25 6 0.000000624 -0.000001068 0.000000091 26 6 0.000001216 -0.000001569 0.000000228 27 6 0.000001054 -0.000001716 0.000000249 28 6 0.000000167 -0.000001631 0.000000411 29 6 -0.000000511 -0.000001309 0.000000364 30 6 -0.000000241 -0.000000822 0.000000237 31 6 0.000000037 -0.000002128 0.000000011 32 1 0.000000596 0.000001871 -0.000000349 33 1 -0.000001337 0.000002829 -0.000000351 34 1 0.000000470 -0.000000733 0.000000080 35 1 -0.000002180 -0.000001658 0.000000486 36 1 -0.000000564 0.000001003 -0.000000086 37 1 0.000002173 -0.000001347 0.000000013 38 1 0.000001942 -0.000001671 0.000000069 39 1 0.000001563 -0.000002198 0.000000180 40 1 -0.000001120 -0.000001123 0.000000288 41 1 -0.000000727 -0.000000553 0.000000167 42 1 -0.000000642 0.000002261 -0.000000317 43 1 0.000000556 0.000002434 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002829 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 0.000000311 RMS 0.000000041 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 34 DE= -1.59D-11 DEPred=-1.40D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00172 0.00224 0.00371 0.01058 0.01113 Eigenvalues --- 0.01313 0.01500 0.01576 0.01717 0.01794 Eigenvalues --- 0.01839 0.01890 0.01913 0.02040 0.02084 Eigenvalues --- 0.02101 0.02146 0.02151 0.02184 0.02191 Eigenvalues --- 0.02205 0.02216 0.02228 0.02365 0.02407 Eigenvalues --- 0.02470 0.02512 0.02555 0.02601 0.02651 Eigenvalues --- 0.03052 0.03317 0.04656 0.05354 0.05677 Eigenvalues --- 0.05874 0.06020 0.06379 0.07312 0.07521 Eigenvalues --- 0.08299 0.09112 0.09233 0.10515 0.12548 Eigenvalues --- 0.13100 0.14056 0.15802 0.15892 0.15987 Eigenvalues --- 0.15992 0.16001 0.16007 0.16062 0.16113 Eigenvalues --- 0.16597 0.16912 0.17753 0.20528 0.21223 Eigenvalues --- 0.21985 0.22208 0.22835 0.22927 0.23705 Eigenvalues --- 0.23750 0.24076 0.24279 0.24632 0.24899 Eigenvalues --- 0.25001 0.25262 0.25996 0.26458 0.28195 Eigenvalues --- 0.29377 0.29883 0.30905 0.31653 0.32823 Eigenvalues --- 0.33236 0.33584 0.34361 0.34607 0.34933 Eigenvalues --- 0.35009 0.35179 0.35239 0.35306 0.35393 Eigenvalues --- 0.35431 0.35470 0.35573 0.35673 0.35902 Eigenvalues --- 0.36011 0.36128 0.37522 0.40266 0.42005 Eigenvalues --- 0.42497 0.43860 0.45760 0.46129 0.46400 Eigenvalues --- 0.46992 0.47799 0.48312 0.49001 0.49686 Eigenvalues --- 0.50403 0.50987 0.52164 0.52359 0.53596 Eigenvalues --- 0.54755 0.55519 0.56944 0.58741 0.61581 Eigenvalues --- 0.64773 0.68571 1.29880 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-2.22465976D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.72077214D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 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0.00000 0.00000 0.00000 2.09585 A7 2.27656 0.00000 0.00000 -0.00000 -0.00000 2.27655 A8 1.95004 -0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 -0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 -0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 -0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 -0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97810 -0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00005 0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 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0.00000 0.00000 0.00000 0.00000 -0.00597 D96 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12777 -0.00000 0.00000 0.00000 0.00000 3.12778 D100 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 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=-9.217056D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584642 5.330256 7.265213 2 9 0 -1.125426 7.963633 3.821223 3 9 0 3.877688 9.621056 3.833769 4 8 0 3.100402 5.639146 4.899516 5 1 0 3.273694 5.388920 3.970155 6 7 0 5.295562 7.402834 0.961018 7 7 0 4.412888 6.002100 2.487237 8 7 0 4.967171 7.072507 3.096491 9 7 0 2.037916 7.548862 8.475190 10 7 0 -0.336795 9.378616 15.477743 11 6 0 4.632043 6.248130 1.207811 12 6 0 5.484375 7.896154 2.171182 13 6 0 4.926706 7.188474 4.545414 14 6 0 3.519864 6.944327 5.056012 15 6 0 2.407633 8.020043 4.911254 16 6 0 1.048156 7.531965 4.566382 17 6 0 0.103970 8.391323 4.139986 18 6 0 0.340254 9.823141 4.264340 19 6 0 1.629362 10.190994 4.202188 20 6 0 2.656444 9.360461 4.347683 21 6 0 3.044770 7.597291 6.287409 22 6 0 2.261850 6.935268 7.351265 23 6 0 0.958183 5.544107 8.847038 24 6 0 1.299533 6.773127 9.341385 25 6 0 0.947522 7.316334 10.666804 26 6 0 0.338335 6.517528 11.643077 27 6 0 0.004313 7.043583 12.880731 28 6 0 0.282825 8.386623 13.160063 29 6 0 0.896414 9.193136 12.195988 30 6 0 1.225030 8.657213 10.959806 31 6 0 -0.060407 8.936580 14.444090 32 1 0 4.301049 5.570784 0.434185 33 1 0 5.970537 8.826999 2.424542 34 1 0 0.817725 6.479334 4.673702 35 1 0 -0.478063 10.458548 4.597198 36 1 0 3.667890 8.390622 6.688347 37 1 0 0.377317 4.763372 9.315543 38 1 0 0.129565 5.472168 11.442395 39 1 0 -0.466189 6.422525 13.634564 40 1 0 1.110397 10.232207 12.420028 41 1 0 1.700281 9.271544 10.204364 42 1 0 5.298529 8.173805 4.816158 43 1 0 5.571043 6.420361 4.982509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112750 0.000000 3 F 5.953473 5.270518 0.000000 4 O 2.826564 4.942022 4.194710 0.000000 5 H 3.703208 5.099371 4.277194 0.977934 0.000000 6 N 7.603248 7.051550 3.896610 4.841600 4.147132 7 N 5.592800 6.024953 3.898260 2.770098 1.967943 8 N 5.644040 6.199926 2.868041 2.964835 2.542758 9 N 2.567434 5.642533 5.405695 4.190624 5.146634 10 N 9.355575 11.768541 12.385587 11.734429 12.703459 11 C 6.842607 6.551437 4.340661 4.042953 3.195919 12 C 6.909479 6.812977 2.884602 4.268631 3.796002 13 C 4.692513 6.144399 2.743053 2.420990 2.510332 14 C 3.351251 4.913492 2.964253 1.379832 1.912845 15 C 3.667887 3.697818 2.425959 2.479664 2.925498 16 C 3.524065 2.337960 3.592669 2.811664 3.146609 17 C 4.618394 1.340128 3.980824 4.138836 4.369258 18 C 5.544345 2.408805 3.569267 5.052492 5.324841 19 C 5.745511 3.563023 2.348516 4.834205 5.081100 20 C 5.089528 4.065813 1.350353 3.788113 4.036913 21 C 2.868366 4.858685 3.287815 2.400765 3.209202 22 C 1.744156 4.999237 4.711387 2.897270 3.853171 23 C 1.714746 5.954356 7.090690 4.492334 5.400895 24 C 2.544337 6.145723 6.715014 4.925367 5.887567 25 C 3.990144 7.181789 7.783828 6.380397 7.346503 26 C 4.704103 8.087967 9.118344 7.340039 8.292395 27 C 6.080047 9.175919 10.173196 8.675137 9.634580 28 C 6.766488 9.453890 10.071079 9.150082 10.118594 29 C 6.301432 8.702656 8.888072 8.409929 9.369517 30 C 4.984775 7.547521 7.664593 7.025159 7.983357 31 C 8.200490 10.720364 11.338254 10.581241 11.550127 32 H 7.355248 6.829670 5.304820 4.624436 3.686681 33 H 7.409142 7.283462 2.645083 4.952331 4.634898 34 H 2.936745 2.589537 4.465342 2.442851 2.777726 35 H 6.137788 2.691806 4.500753 6.010278 6.337980 36 H 3.746804 5.601660 3.115541 3.330551 4.068681 37 H 2.445985 6.533564 8.117853 5.261508 6.111750 38 H 4.425633 8.115705 9.442080 7.187699 8.107209 39 H 6.779940 9.955464 11.187290 9.467593 10.414215 40 H 7.129246 9.169776 9.041861 9.034070 9.976855 41 H 4.917900 7.102095 6.741494 6.579975 7.511043 42 H 5.279830 6.503942 2.253533 3.356070 3.545598 43 H 4.721278 6.969431 3.798882 2.592537 2.714138 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191236 6.624843 6.143114 0.000000 10 N 15.695937 14.237752 13.665488 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192997 14.599598 13 C 3.609695 2.430552 1.454119 4.890616 12.329516 14 C 4.486904 2.878174 2.439436 3.775237 11.375942 15 C 4.932083 3.737513 3.277564 3.613909 11.001285 16 C 5.572771 4.240843 4.210743 4.032206 11.152847 17 C 6.167299 5.196801 5.145764 4.821190 11.389194 18 C 6.428444 5.860443 5.508014 5.077958 11.242615 19 C 5.632054 5.313747 4.699840 5.040468 11.474487 20 C 4.718765 4.221960 3.484204 4.549811 11.525538 21 C 5.785699 4.342544 3.762045 2.408835 9.953408 22 C 7.089237 5.399679 5.043877 1.299943 8.874826 23 C 9.190051 7.252022 7.174732 2.307193 7.768311 24 C 9.305661 7.567483 7.248441 1.377413 6.864476 25 C 10.635563 8.980049 8.574769 2.458903 5.389583 26 C 11.809498 10.034792 9.735412 3.740018 4.831799 27 C 13.046299 11.337766 10.970968 4.878488 3.509017 28 C 13.225433 11.689850 11.177902 5.072497 2.596077 29 C 12.197632 10.807782 10.191613 4.225045 3.510715 30 C 10.868231 9.433795 8.851363 2.839462 4.834405 31 C 14.588763 13.099155 12.550669 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584424 16.196228 33 H 2.150754 3.226493 2.129907 7.328675 14.507679 34 H 5.889643 4.234805 4.478543 4.133287 11.245712 35 H 7.476225 6.945017 6.585436 5.462164 10.934919 36 H 6.035506 4.889721 4.040666 2.560895 9.709125 37 H 10.047586 8.027829 8.066937 3.350035 7.731955 38 H 11.843743 9.940952 9.778426 4.093747 5.635766 39 H 13.956273 12.175592 11.874126 5.844512 3.486047 40 H 12.523173 11.289844 10.572925 4.860286 3.488925 41 H 10.092451 8.809174 8.125896 2.464077 5.654172 42 H 3.931476 3.305228 2.068794 4.940715 12.119317 43 H 4.148919 2.782561 2.084950 5.094637 12.401764 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065745 3.617668 1.516418 0.000000 15 C 4.669386 4.121854 2.677887 1.554084 0.000000 16 C 5.076660 5.054666 3.893787 2.587353 1.485037 17 C 5.804685 5.750664 4.986983 3.821155 2.457553 18 C 6.367301 5.878484 5.296793 4.361678 2.818460 19 C 5.790385 4.924673 4.472741 3.852773 2.412780 20 C 4.842354 3.857272 3.148129 2.661753 1.475209 21 C 5.490172 4.794196 2.596799 1.472554 1.574314 22 C 6.620573 6.175858 3.877934 2.617416 2.674255 23 C 8.505921 8.401523 6.079234 4.784841 4.870478 24 C 8.805468 8.377702 6.027457 4.829451 4.733787 25 C 10.207316 9.648566 7.302169 6.183553 5.979422 26 C 11.287306 10.867342 8.478215 7.327599 7.201179 27 C 12.581959 12.060364 9.681346 8.578763 8.381049 28 C 12.897487 12.167670 9.859685 8.845015 8.525963 29 C 11.973638 11.100824 8.876554 7.932143 7.531752 30 C 10.607206 9.795976 7.550101 6.561633 6.195927 31 C 14.298458 13.507455 11.221005 10.243213 9.889702 32 H 1.080210 3.134448 4.462126 4.884481 5.443165 33 H 3.150011 1.080287 2.876186 4.058927 4.419186 34 H 5.158961 5.481569 4.171698 2.768381 2.226662 35 H 7.438329 6.928354 6.317246 5.342628 3.791066 36 H 5.962896 4.893760 2.760786 2.185909 2.209894 37 H 9.275911 9.324068 7.023688 5.725013 5.841733 38 H 11.208083 10.977480 8.574766 7.378839 7.371367 39 H 13.433040 12.999612 10.596351 9.473777 9.322395 40 H 12.409217 11.385415 9.264884 8.416913 7.934619 41 H 9.933490 8.985715 6.839058 5.935685 5.484853 42 H 4.143982 2.665994 1.087397 2.175499 2.896544 43 H 3.893549 3.176323 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746065 2.359980 1.342005 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726958 4.044950 3.616465 2.649925 22 C 3.095912 4.133866 4.643430 4.573453 3.880563 23 C 4.720561 5.567104 6.300245 6.604443 6.139450 24 C 4.841454 5.576959 5.999932 6.180772 5.785547 25 C 6.105061 6.668323 6.902492 7.107731 6.857854 26 C 7.184187 7.737079 8.085347 8.398091 8.165700 27 C 8.393839 8.844600 9.059856 9.373584 9.231177 28 C 8.669921 9.021851 9.011148 9.236474 9.178261 29 C 7.809828 8.134497 7.976043 8.089115 8.044973 30 C 6.494100 6.916460 6.853575 6.941280 6.801740 31 C 10.038474 10.319829 10.226134 10.455880 10.464147 32 H 5.612718 6.269281 6.959923 6.533154 5.690505 33 H 5.522176 6.127738 6.006433 4.885315 3.868626 34 H 1.082889 2.109502 3.402441 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381286 4.359023 3.684823 2.728061 37 H 5.538020 6.326384 7.149636 7.561289 7.141938 38 H 7.236444 7.864305 8.396418 8.771391 8.475782 39 H 9.260455 9.713303 10.000782 10.371230 10.228805 40 H 8.305115 8.541712 8.202177 8.234313 8.265165 41 H 5.936181 6.332430 6.118645 6.072605 5.934885 42 H 4.305812 5.242896 5.254455 4.231878 2.933979 43 H 4.676038 5.872258 6.281387 5.510301 4.188326 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097037 4.721659 3.024829 2.507393 1.400824 27 C 7.281680 5.973542 4.407831 3.778586 2.421881 28 C 7.448809 6.305959 5.209433 4.268415 2.793507 29 C 6.486406 5.516677 4.953251 3.764002 2.421447 30 C 5.125054 4.130576 3.771793 2.484878 1.400292 31 C 8.829907 7.726985 6.623698 5.706800 4.231903 32 H 6.320222 7.339356 9.052711 9.475914 10.908693 33 H 4.999404 6.450241 8.783481 8.595312 9.769733 34 H 2.968772 3.076152 4.279148 4.701671 6.052659 35 H 4.842928 5.244569 6.653997 6.264940 6.981828 36 H 1.085542 2.129428 4.483872 3.906919 4.937876 37 H 4.931126 3.482382 1.080023 2.211394 2.944257 38 H 6.291935 4.839901 2.725373 2.734148 2.161375 39 H 8.227247 6.869131 5.071573 4.655329 3.406622 40 H 6.949359 6.155324 5.896414 4.634550 3.406265 41 H 4.466913 3.730110 4.035695 2.673466 2.145541 42 H 2.752522 4.145137 6.480888 6.199318 7.341429 43 H 3.077334 4.102060 6.081191 6.113104 7.381797 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249438 13.639027 12.769221 11.391955 33 H 11.047024 12.169975 12.157114 11.016440 9.767261 34 H 6.985947 8.266519 8.714482 7.997231 6.665145 35 H 8.114342 8.972825 8.842765 7.825092 6.828478 36 H 6.256498 7.319968 7.303547 6.217654 4.927880 37 H 2.914789 4.248418 5.283674 5.309353 4.310941 38 H 1.084729 2.133974 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599628 9.713057 9.737728 8.653297 7.387252 43 H 8.470764 9.682913 9.934981 9.031873 7.721361 31 32 33 34 35 31 C 0.000000 32 H 15.054179 0.000000 33 H 13.448190 4.165531 0.000000 34 H 10.112846 5.561701 6.092760 0.000000 35 H 9.972567 8.003801 6.997630 4.185578 0.000000 36 H 8.622634 6.889624 4.865453 3.979353 5.083124 37 H 6.626406 9.743004 9.761305 4.968418 7.445098 38 H 4.587855 11.772497 11.255821 6.877728 8.490578 39 H 2.672164 14.060656 13.148290 9.052553 9.897657 40 H 2.673248 13.250267 11.202915 8.612507 7.985681 41 H 4.602988 10.766430 8.885850 6.258080 6.131433 42 H 11.045230 5.193493 2.568673 4.792612 6.215867 43 H 11.294517 4.798116 3.534784 4.763703 7.283344 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605913 2.255497 0.000000 39 H 8.319492 4.703003 2.462460 0.000000 40 H 6.540977 6.331144 4.957396 4.298185 0.000000 41 H 4.124305 4.781616 4.293615 4.957497 2.485961 42 H 2.492205 7.489583 8.827460 10.680040 8.921677 43 H 3.227042 6.963877 8.499346 10.550177 9.473343 41 42 43 41 H 0.000000 42 H 6.571544 0.000000 43 H 7.097874 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256889 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049473152 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000036 -0.000028 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3106. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2351 1803. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3063. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2929 1771. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001570 -0.000000419 -0.000000144 2 9 -0.000000607 -0.000001997 0.000000401 3 9 -0.000001782 0.000001346 -0.000000007 4 8 0.000001063 0.000000735 -0.000000225 5 1 0.000001124 0.000000946 -0.000000290 6 7 -0.000000601 0.000002516 -0.000000359 7 7 0.000000587 0.000001794 -0.000000374 8 7 -0.000000099 0.000002229 -0.000000285 9 7 0.000000193 -0.000000273 0.000000008 10 7 -0.000000230 -0.000002253 0.000000405 11 6 0.000000238 0.000002058 -0.000000427 12 6 -0.000000743 0.000002458 -0.000000387 13 6 -0.000000003 0.000002011 -0.000000369 14 6 0.000000250 0.000001056 -0.000000210 15 6 -0.000000541 0.000000356 -0.000000070 16 6 -0.000000232 -0.000000567 0.000000147 17 6 -0.000000887 -0.000001184 0.000000298 18 6 -0.000001844 -0.000001193 0.000000346 19 6 -0.000001897 -0.000000041 0.000000195 20 6 -0.000001486 0.000000447 0.000000070 21 6 -0.000000074 0.000000593 -0.000000020 22 6 0.000000471 0.000000084 -0.000000027 23 6 0.000001593 -0.000000887 0.000000013 24 6 0.000000843 -0.000000686 0.000000067 25 6 0.000000627 -0.000001075 0.000000121 26 6 0.000001306 -0.000001527 0.000000070 27 6 0.000001082 -0.000001883 0.000000239 28 6 0.000000172 -0.000001728 0.000000235 29 6 -0.000000474 -0.000001161 0.000000191 30 6 -0.000000269 -0.000000972 0.000000139 31 6 -0.000000026 -0.000001969 0.000000470 32 1 0.000000607 0.000001878 -0.000000393 33 1 -0.000001364 0.000002859 -0.000000349 34 1 0.000000482 -0.000000748 0.000000074 35 1 -0.000002207 -0.000001578 0.000000517 36 1 -0.000000565 0.000001046 -0.000000128 37 1 0.000002163 -0.000001378 0.000000029 38 1 0.000001982 -0.000001694 0.000000107 39 1 0.000001581 -0.000002241 0.000000249 40 1 -0.000001161 -0.000001059 0.000000300 41 1 -0.000000780 -0.000000528 0.000000161 42 1 -0.000000640 0.000002238 -0.000000318 43 1 0.000000577 0.000002393 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002859 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 0.000000207 RMS 0.000000046 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 35 DE= 3.68D-11 DEPred=-9.22D-12 R=-4.00D+00 Trust test=-4.00D+00 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00115 0.00239 0.00382 0.01062 0.01129 Eigenvalues --- 0.01327 0.01506 0.01580 0.01728 0.01795 Eigenvalues --- 0.01833 0.01891 0.01914 0.02042 0.02086 Eigenvalues --- 0.02101 0.02146 0.02151 0.02184 0.02192 Eigenvalues --- 0.02205 0.02216 0.02233 0.02365 0.02402 Eigenvalues --- 0.02484 0.02513 0.02554 0.02599 0.02649 Eigenvalues --- 0.03060 0.03354 0.04631 0.05376 0.05692 Eigenvalues --- 0.05876 0.06076 0.06407 0.07311 0.07562 Eigenvalues --- 0.08322 0.09118 0.09267 0.10650 0.12625 Eigenvalues --- 0.13144 0.14198 0.15802 0.15898 0.15990 Eigenvalues --- 0.15993 0.16001 0.16007 0.16064 0.16114 Eigenvalues --- 0.16592 0.17006 0.17765 0.20537 0.21333 Eigenvalues --- 0.21992 0.22226 0.22835 0.22920 0.23706 Eigenvalues --- 0.23763 0.24073 0.24282 0.24628 0.24949 Eigenvalues --- 0.25003 0.25263 0.26014 0.26454 0.28271 Eigenvalues --- 0.29420 0.29877 0.30981 0.31696 0.32919 Eigenvalues --- 0.33237 0.33607 0.34361 0.34607 0.34951 Eigenvalues --- 0.35011 0.35175 0.35240 0.35305 0.35393 Eigenvalues --- 0.35431 0.35473 0.35575 0.35673 0.35906 Eigenvalues --- 0.36014 0.36139 0.37401 0.40238 0.42024 Eigenvalues --- 0.42498 0.44081 0.45762 0.46165 0.46404 Eigenvalues --- 0.47011 0.47816 0.48323 0.49019 0.49648 Eigenvalues --- 0.50487 0.51044 0.52124 0.52385 0.53671 Eigenvalues --- 0.54806 0.55547 0.56939 0.58741 0.61535 Eigenvalues --- 0.64783 0.68294 1.29866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-5.80254778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34895 0.65105 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 -0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 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0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14120 -0.00000 0.00000 -0.00000 0.00000 3.14120 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 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=-2.001760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584633 5.330258 7.265211 2 9 0 -1.125421 7.963646 3.821212 3 9 0 3.877699 9.621056 3.833781 4 8 0 3.100395 5.639146 4.899516 5 1 0 3.273688 5.388919 3.970155 6 7 0 5.295559 7.402833 0.961020 7 7 0 4.412887 6.002096 2.487238 8 7 0 4.967170 7.072502 3.096493 9 7 0 2.037914 7.548862 8.475190 10 7 0 -0.336793 9.378612 15.477745 11 6 0 4.632041 6.248128 1.207812 12 6 0 5.484372 7.896151 2.171185 13 6 0 4.926706 7.188466 4.545416 14 6 0 3.519862 6.944325 5.056013 15 6 0 2.407635 8.020045 4.911254 16 6 0 1.048157 7.531971 4.566378 17 6 0 0.103976 8.391332 4.139979 18 6 0 0.340264 9.823149 4.264333 19 6 0 1.629374 10.191000 4.202186 20 6 0 2.656452 9.360463 4.347686 21 6 0 3.044769 7.597290 6.287410 22 6 0 2.261846 6.935268 7.351264 23 6 0 0.958175 5.544110 8.847037 24 6 0 1.299529 6.773128 9.341384 25 6 0 0.947521 7.316333 10.666805 26 6 0 0.338360 6.517520 11.643087 27 6 0 0.004339 7.043574 12.880742 28 6 0 0.282825 8.386620 13.160065 29 6 0 0.896389 9.193142 12.195981 30 6 0 1.225005 8.657219 10.959798 31 6 0 -0.060405 8.936577 14.444092 32 1 0 4.301047 5.570783 0.434184 33 1 0 5.970534 8.826997 2.424546 34 1 0 0.817723 6.479341 4.673699 35 1 0 -0.478053 10.458559 4.597187 36 1 0 3.667891 8.390619 6.688348 37 1 0 0.377305 4.763377 9.315540 38 1 0 0.129612 5.472153 11.442412 39 1 0 -0.466143 6.422510 13.634583 40 1 0 1.110353 10.232218 12.420013 41 1 0 1.700237 9.271557 10.204349 42 1 0 5.298533 8.173795 4.816162 43 1 0 5.571039 6.420349 4.982509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112754 0.000000 3 F 5.953471 5.270520 0.000000 4 O 2.826564 4.942020 4.194711 0.000000 5 H 3.703207 5.099368 4.277196 0.977934 0.000000 6 N 7.603246 7.051538 3.896613 4.841599 4.147131 7 N 5.592801 6.024950 3.898266 2.770100 1.967944 8 N 5.644039 6.199921 2.868042 2.964835 2.542758 9 N 2.567434 5.642540 5.405690 4.190624 5.146633 10 N 9.355574 11.768553 12.385582 11.734429 12.703459 11 C 6.842606 6.551429 4.340666 4.042953 3.195919 12 C 6.909477 6.812967 2.884601 4.268630 3.796002 13 C 4.692513 6.144397 2.743051 2.420989 2.510331 14 C 3.351251 4.913492 2.964251 1.379832 1.912845 15 C 3.667887 3.697818 2.425959 2.479664 2.925498 16 C 3.524066 2.337960 3.592670 2.811663 3.146608 17 C 4.618397 1.340128 3.980825 4.138835 4.369256 18 C 5.544348 2.408805 3.569267 5.052491 5.324839 19 C 5.745514 3.563024 2.348516 4.834206 5.081101 20 C 5.089528 4.065813 1.350353 3.788113 4.036913 21 C 2.868366 4.858686 3.287811 2.400765 3.209202 22 C 1.744156 4.999241 4.711383 2.897269 3.853170 23 C 1.714746 5.954363 7.090687 4.492334 5.400895 24 C 2.544337 6.145732 6.715010 4.925366 5.887567 25 C 3.990144 7.181799 7.783824 6.380396 7.346503 26 C 4.704103 8.087996 9.118340 7.340036 8.292393 27 C 6.080047 9.175946 10.173192 8.675134 9.634578 28 C 6.766488 9.453901 10.071074 9.150082 10.118593 29 C 6.301431 8.702651 8.888066 8.409930 9.369518 30 C 4.984774 7.547513 7.664587 7.025160 7.983358 31 C 8.200489 10.720375 11.338249 10.581241 11.550126 32 H 7.355249 6.829663 5.304827 4.624437 3.686682 33 H 7.409139 7.283449 2.645076 4.952329 4.634896 34 H 2.936746 2.589537 4.465343 2.442850 2.777725 35 H 6.137792 2.691805 4.500753 6.010277 6.337979 36 H 3.746804 5.601662 3.115534 3.330551 4.068682 37 H 2.445986 6.533571 8.117850 5.261508 6.111750 38 H 4.425633 8.115746 9.442077 7.187693 8.107205 39 H 6.779940 9.955501 11.187287 9.467590 10.414212 40 H 7.129245 9.169760 9.041854 9.034072 9.976857 41 H 4.917899 7.102071 6.741486 6.579978 7.511045 42 H 5.279830 6.503943 2.253532 3.356070 3.545597 43 H 4.721277 6.969429 3.798881 2.592536 2.714135 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624844 6.143113 0.000000 10 N 15.695936 14.237753 13.665488 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192994 14.599596 13 C 3.609695 2.430551 1.454119 4.890616 12.329517 14 C 4.486902 2.878176 2.439436 3.775236 11.375942 15 C 4.932079 3.737514 3.277562 3.613910 11.001287 16 C 5.572764 4.240844 4.210740 4.032210 11.152851 17 C 6.167288 5.196799 5.145759 4.821196 11.389203 18 C 6.428433 5.860442 5.508009 5.077964 11.242626 19 C 5.632046 5.313748 4.699837 5.040473 11.474495 20 C 4.718761 4.221962 3.484203 4.549811 11.525539 21 C 5.785697 4.342546 3.762044 2.408835 9.953408 22 C 7.089235 5.399680 5.043876 1.299943 8.874827 23 C 9.190049 7.252023 7.174732 2.307193 7.768310 24 C 9.305659 7.567484 7.248440 1.377413 6.864476 25 C 10.635561 8.980050 8.574768 2.458903 5.389583 26 C 11.809494 10.034790 9.735407 3.740016 4.831799 27 C 13.046296 11.337765 10.970964 4.878487 3.509017 28 C 13.225431 11.689851 11.177901 5.072497 2.596077 29 C 12.197632 10.807785 10.191616 4.225046 3.510715 30 C 10.868231 9.433798 8.851367 2.839464 4.834405 31 C 14.588761 13.099156 12.550669 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584424 16.196229 33 H 2.150754 3.226493 2.129907 7.328671 14.507676 34 H 5.889638 4.234806 4.478541 4.133289 11.245715 35 H 7.476213 6.945016 6.585432 5.462173 10.934934 36 H 6.035504 4.889723 4.040666 2.560895 9.709126 37 H 10.047584 8.027831 8.066937 3.350035 7.731953 38 H 11.843737 9.940948 9.778418 4.093744 5.635767 39 H 13.956268 12.175590 11.874119 5.844511 3.486047 40 H 12.523174 11.289849 10.572931 4.860288 3.488925 41 H 10.092452 8.809180 8.125903 2.464081 5.654172 42 H 3.931476 3.305228 2.068794 4.940715 12.119317 43 H 4.148919 2.782558 2.084950 5.094638 12.401766 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065745 3.617666 1.516418 0.000000 15 C 4.669385 4.121850 2.677887 1.554084 0.000000 16 C 5.076657 5.054659 3.893786 2.587353 1.485037 17 C 5.804679 5.750654 4.986982 3.821155 2.457553 18 C 6.367295 5.878473 5.296792 4.361677 2.818460 19 C 5.790382 4.924664 4.472741 3.852774 2.412782 20 C 4.842354 3.857266 3.148130 2.661753 1.475209 21 C 5.490172 4.794194 2.596799 1.472554 1.574314 22 C 6.620573 6.175856 3.877934 2.617416 2.674256 23 C 8.505921 8.401521 6.079234 4.784841 4.870479 24 C 8.805467 8.377700 6.027456 4.829451 4.733788 25 C 10.207316 9.648563 7.302169 6.183552 5.979423 26 C 11.287304 10.867336 8.478209 7.327596 7.201184 27 C 12.581957 12.060359 9.681341 8.578761 8.381054 28 C 12.897487 12.167668 9.859685 8.845015 8.525965 29 C 11.973640 11.100825 8.876560 7.932145 7.531750 30 C 10.607207 9.795977 7.550108 6.561635 6.195925 31 C 14.298459 13.507454 11.221006 10.243213 9.889704 32 H 1.080210 3.134448 4.462126 4.884482 5.443165 33 H 3.150011 1.080287 2.876186 4.058924 4.419179 34 H 5.158958 5.481564 4.171697 2.768380 2.226661 35 H 7.438323 6.928343 6.317246 5.342629 3.791066 36 H 5.962896 4.893758 2.760787 2.185908 2.209894 37 H 9.275911 9.324067 7.023688 5.725013 5.841734 38 H 11.208079 10.977472 8.574754 7.378833 7.371375 39 H 13.433038 12.999606 10.596342 9.473774 9.322402 40 H 12.409219 11.385418 9.264894 8.416916 7.934615 41 H 9.933492 8.985719 6.839071 5.935689 5.484846 42 H 4.143983 2.665994 1.087397 2.175499 2.896546 43 H 3.893547 3.176325 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726959 4.044952 3.616467 2.649924 22 C 3.095914 4.133869 4.643434 4.573456 3.880562 23 C 4.720564 5.567111 6.300251 6.604448 6.139450 24 C 4.841458 5.576966 5.999939 6.180777 5.785548 25 C 6.105066 6.668331 6.902502 7.107737 6.857855 26 C 7.184200 7.737101 8.085370 8.398106 8.165706 27 C 8.393851 8.844621 9.059878 9.373599 9.231182 28 C 8.669926 9.021860 9.011158 9.236481 9.178262 29 C 7.809824 8.134493 7.976040 8.089113 8.044970 30 C 6.494095 6.916454 6.853569 6.941276 6.801736 31 C 10.038479 10.319838 10.226145 10.455887 10.464149 32 H 5.612716 6.269276 6.959918 6.533152 5.690506 33 H 5.522167 6.127726 6.006419 4.885303 3.868617 34 H 1.082889 2.109503 3.402440 3.828513 3.433376 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381287 4.359024 3.684824 2.728059 37 H 5.538023 6.326389 7.149641 7.561293 7.141939 38 H 7.236465 7.864337 8.396450 8.771412 8.475790 39 H 9.260472 9.713331 10.000811 10.371250 10.228813 40 H 8.305106 8.541699 8.202164 8.234304 8.265158 41 H 5.936166 6.332410 6.118625 6.072590 5.934875 42 H 4.305813 5.242898 5.254457 4.231881 2.933981 43 H 4.676037 5.872257 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097035 4.721658 3.024830 2.507393 1.400824 27 C 7.281679 5.973541 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209432 4.268415 2.793507 29 C 6.486408 5.516678 4.953249 3.764002 2.421446 30 C 5.125056 4.130577 3.771791 2.484878 1.400292 31 C 8.829907 7.726985 6.623698 5.706800 4.231903 32 H 6.320223 7.339357 9.052712 9.475914 10.908694 33 H 4.999400 6.450237 8.783478 8.595308 9.769729 34 H 2.968772 3.076153 4.279151 4.701674 6.052662 35 H 4.842931 5.244574 6.654005 6.264951 6.981841 36 H 1.085542 2.129428 4.483872 3.906919 4.937876 37 H 4.931126 3.482382 1.080023 2.211394 2.944257 38 H 6.291931 4.839899 2.725375 2.734147 2.161375 39 H 8.227245 6.869129 5.071574 4.655329 3.406622 40 H 6.949362 6.155325 5.896413 4.634550 3.406265 41 H 4.466917 3.730112 4.035692 2.673466 2.145541 42 H 2.752523 4.145138 6.480888 6.199318 7.341429 43 H 3.077336 4.102061 6.081191 6.113104 7.381797 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926387 13.249438 13.639028 12.769222 11.391956 33 H 11.047016 12.169968 12.157111 11.016440 9.767262 34 H 6.985959 8.266530 8.714485 7.997226 6.665139 35 H 8.114372 8.972854 8.842779 7.825090 6.828473 36 H 6.256494 7.319965 7.303547 6.217659 4.927885 37 H 2.914791 4.248419 5.283672 5.309350 4.310938 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599621 9.713051 9.737728 8.653304 7.387259 43 H 8.470754 9.682905 9.934981 9.031883 7.721372 31 32 33 34 35 31 C 0.000000 32 H 15.054180 0.000000 33 H 13.448187 4.165531 0.000000 34 H 10.112849 5.561700 6.092753 0.000000 35 H 9.972582 8.003795 6.997616 4.185578 0.000000 36 H 8.622635 6.889624 4.865450 3.979353 5.083127 37 H 6.626404 9.743005 9.761302 4.968420 7.445105 38 H 4.587856 11.772497 11.255810 6.877747 8.490619 39 H 2.672164 14.060656 13.148281 9.052568 9.897694 40 H 2.673248 13.250268 11.202918 8.612497 7.985667 41 H 4.602988 10.766431 8.885854 6.258066 6.131409 42 H 11.045230 5.193493 2.568673 4.792612 6.215870 43 H 11.294518 4.798113 3.534787 4.763702 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605905 2.255504 0.000000 39 H 8.319487 4.703005 2.462461 0.000000 40 H 6.540984 6.331140 4.957396 4.298185 0.000000 41 H 4.124315 4.781612 4.293615 4.957497 2.485961 42 H 2.492206 7.489583 8.827447 10.680030 8.921688 43 H 3.227045 6.963877 8.499327 10.550164 9.473359 41 42 43 41 H 0.000000 42 H 6.571558 0.000000 43 H 7.097894 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256889 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049035644 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2286 1536. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2767 1241. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001547 -0.000000411 -0.000000050 2 9 -0.000000521 -0.000001977 0.000000432 3 9 -0.000001563 0.000001391 -0.000000128 4 8 0.000001090 0.000000796 -0.000000252 5 1 0.000001129 0.000000953 -0.000000276 6 7 -0.000000540 0.000002512 -0.000000387 7 7 0.000000513 0.000001793 -0.000000390 8 7 -0.000000087 0.000002101 -0.000000345 9 7 0.000000227 -0.000000120 -0.000000015 10 7 -0.000000197 -0.000002278 0.000000370 11 6 0.000000236 0.000002063 -0.000000342 12 6 -0.000000746 0.000002570 -0.000000423 13 6 -0.000000027 0.000002020 -0.000000325 14 6 0.000000215 0.000000903 -0.000000161 15 6 -0.000000448 0.000000243 0.000000127 16 6 -0.000000298 -0.000000602 0.000000085 17 6 -0.000000923 -0.000001081 0.000000239 18 6 -0.000001761 -0.000001005 0.000000400 19 6 -0.000002303 -0.000000211 0.000000250 20 6 -0.000001541 0.000000548 0.000000095 21 6 -0.000000048 0.000000653 -0.000000192 22 6 0.000000465 0.000000015 -0.000000044 23 6 0.000001580 -0.000001005 -0.000000027 24 6 0.000000836 -0.000000784 0.000000003 25 6 0.000000607 -0.000001079 0.000000134 26 6 0.000001232 -0.000001595 0.000000164 27 6 0.000001029 -0.000001951 0.000000172 28 6 0.000000209 -0.000001705 0.000000218 29 6 -0.000000416 -0.000001163 0.000000200 30 6 -0.000000218 -0.000000852 0.000000172 31 6 -0.000000091 -0.000001918 0.000000548 32 1 0.000000597 0.000001874 -0.000000380 33 1 -0.000001329 0.000002861 -0.000000346 34 1 0.000000487 -0.000000769 0.000000084 35 1 -0.000002124 -0.000001668 0.000000475 36 1 -0.000000563 0.000001024 -0.000000111 37 1 0.000002187 -0.000001340 0.000000010 38 1 0.000001939 -0.000001655 0.000000084 39 1 0.000001537 -0.000002221 0.000000236 40 1 -0.000001119 -0.000001070 0.000000318 41 1 -0.000000729 -0.000000544 0.000000168 42 1 -0.000000633 0.000002263 -0.000000319 43 1 0.000000564 0.000002421 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002861 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 0.000000179 RMS 0.000000035 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 36 DE= -1.68D-11 DEPred=-2.00D-11 R= 8.41D-01 Trust test= 8.41D-01 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00185 0.00227 0.00363 0.01059 0.01112 Eigenvalues --- 0.01311 0.01504 0.01579 0.01717 0.01794 Eigenvalues --- 0.01837 0.01890 0.01913 0.02039 0.02084 Eigenvalues --- 0.02101 0.02146 0.02152 0.02185 0.02192 Eigenvalues --- 0.02205 0.02216 0.02231 0.02366 0.02407 Eigenvalues --- 0.02475 0.02512 0.02553 0.02599 0.02647 Eigenvalues --- 0.03062 0.03329 0.04664 0.05347 0.05683 Eigenvalues --- 0.05882 0.06003 0.06391 0.07313 0.07511 Eigenvalues --- 0.08296 0.09112 0.09246 0.10492 0.12557 Eigenvalues --- 0.13102 0.14036 0.15799 0.15896 0.15988 Eigenvalues --- 0.15992 0.16002 0.16007 0.16059 0.16112 Eigenvalues --- 0.16605 0.16943 0.17757 0.20540 0.21231 Eigenvalues --- 0.21986 0.22207 0.22843 0.22925 0.23707 Eigenvalues --- 0.23753 0.24094 0.24281 0.24631 0.24909 Eigenvalues --- 0.25000 0.25260 0.25993 0.26434 0.28205 Eigenvalues --- 0.29360 0.29882 0.30838 0.31594 0.32845 Eigenvalues --- 0.33228 0.33578 0.34363 0.34611 0.34951 Eigenvalues --- 0.35014 0.35184 0.35243 0.35306 0.35395 Eigenvalues --- 0.35432 0.35477 0.35572 0.35674 0.35904 Eigenvalues --- 0.36009 0.36147 0.37296 0.40142 0.42006 Eigenvalues --- 0.42497 0.43990 0.45764 0.46152 0.46390 Eigenvalues --- 0.46984 0.47815 0.48292 0.48949 0.49637 Eigenvalues --- 0.50506 0.50966 0.52083 0.52411 0.53693 Eigenvalues --- 0.54757 0.55513 0.56934 0.58763 0.61436 Eigenvalues --- 0.64792 0.68086 1.29869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-1.34915276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85331763D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 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2.58512 R35 2.04095 -0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 -0.00000 0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 -0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 -0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27656 0.00000 0.00000 -0.00000 -0.00000 2.27655 A8 1.95004 -0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 -0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 -0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 -0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97810 -0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00005 0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 -0.00000 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D96 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12777 0.00000 0.00000 0.00000 0.00000 3.12778 D100 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 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=-5.611772D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584651 5.330250 7.265217 2 9 0 -1.125425 7.963631 3.821228 3 9 0 3.877689 9.621056 3.833773 4 8 0 3.100404 5.639144 4.899515 5 1 0 3.273691 5.388920 3.970153 6 7 0 5.295558 7.402840 0.961016 7 7 0 4.412879 6.002107 2.487232 8 7 0 4.967169 7.072508 3.096489 9 7 0 2.037918 7.548860 8.475190 10 7 0 -0.336806 9.378624 15.477736 11 6 0 4.632033 6.248139 1.207807 12 6 0 5.484376 7.896155 2.171181 13 6 0 4.926708 7.188471 4.545412 14 6 0 3.519866 6.944324 5.056012 15 6 0 2.407635 8.020041 4.911257 16 6 0 1.048158 7.531963 4.566386 17 6 0 0.103972 8.391321 4.139991 18 6 0 0.340256 9.823139 4.264345 19 6 0 1.629364 10.190992 4.202193 20 6 0 2.656446 9.360460 4.347687 21 6 0 3.044774 7.597288 6.287410 22 6 0 2.261855 6.935264 7.351266 23 6 0 0.958190 5.544103 8.847042 24 6 0 1.299536 6.773125 9.341386 25 6 0 0.947523 7.316333 10.666804 26 6 0 0.338333 6.517529 11.643076 27 6 0 0.004308 7.043586 12.880729 28 6 0 0.282820 8.386626 13.160060 29 6 0 0.896413 9.193138 12.195986 30 6 0 1.225031 8.657212 10.959805 31 6 0 -0.060415 8.936586 14.444085 32 1 0 4.301034 5.570798 0.434178 33 1 0 5.970544 8.826997 2.424543 34 1 0 0.817727 6.479332 4.673706 35 1 0 -0.478061 10.458546 4.597204 36 1 0 3.667895 8.390618 6.688348 37 1 0 0.377327 4.763367 9.315548 38 1 0 0.129562 5.472169 11.442395 39 1 0 -0.466197 6.422530 13.634561 40 1 0 1.110396 10.232209 12.420024 41 1 0 1.700285 9.271542 10.204363 42 1 0 5.298532 8.173802 4.816157 43 1 0 5.571045 6.420357 4.982503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112755 0.000000 3 F 5.953474 5.270518 0.000000 4 O 2.826565 4.942021 4.194711 0.000000 5 H 3.703208 5.099366 4.277194 0.977934 0.000000 6 N 7.603250 7.051547 3.896609 4.841601 4.147134 7 N 5.592799 6.024942 3.898255 2.770098 1.967943 8 N 5.644040 6.199923 2.868039 2.964836 2.542759 9 N 2.567434 5.642529 5.405692 4.190625 5.146634 10 N 9.355575 11.768530 12.385581 11.734431 12.703460 11 C 6.842608 6.551427 4.340656 4.042954 3.195920 12 C 6.909481 6.812978 2.884603 4.268633 3.796005 13 C 4.692512 6.144397 2.743052 2.420989 2.510333 14 C 3.351251 4.913492 2.964253 1.379832 1.912845 15 C 3.667888 3.697818 2.425960 2.479664 2.925496 16 C 3.524068 2.337960 3.592670 2.811664 3.146605 17 C 4.618399 1.340128 3.980824 4.138836 4.369253 18 C 5.544349 2.408805 3.569267 5.052492 5.324837 19 C 5.745514 3.563023 2.348516 4.834205 5.081097 20 C 5.089530 4.065813 1.350353 3.788114 4.036911 21 C 2.868366 4.858685 3.287814 2.400765 3.209201 22 C 1.744156 4.999237 4.711386 2.897270 3.853171 23 C 1.714746 5.954357 7.090690 4.492335 5.400895 24 C 2.544337 6.145721 6.715012 4.925368 5.887568 25 C 3.990144 7.181783 7.783825 6.380398 7.346504 26 C 4.704103 8.087961 9.118341 7.340041 8.292397 27 C 6.080047 9.175910 10.173192 8.675139 9.634581 28 C 6.766489 9.453881 10.071074 9.150084 10.118594 29 C 6.301432 8.702648 8.888066 8.409930 9.369517 30 C 4.984775 7.547515 7.664589 7.025159 7.983356 31 C 8.200490 10.720353 11.338249 10.581243 11.550128 32 H 7.355249 6.829656 5.304814 4.624437 3.686682 33 H 7.409145 7.283468 2.645089 4.952333 4.634900 34 H 2.936749 2.589537 4.465342 2.442850 2.777722 35 H 6.137792 2.691806 4.500753 6.010278 6.337976 36 H 3.746803 5.601661 3.115540 3.330552 4.068681 37 H 2.445985 6.533567 8.117853 5.261509 6.111750 38 H 4.425634 8.115698 9.442078 7.187701 8.107211 39 H 6.779941 9.955455 11.187286 9.467596 10.414217 40 H 7.129246 9.169767 9.041854 9.034070 9.976854 41 H 4.917899 7.102090 6.741489 6.579974 7.511041 42 H 5.279829 6.503943 2.253534 3.356070 3.545598 43 H 4.721276 6.969430 3.798882 2.592537 2.714139 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191236 6.624842 6.143114 0.000000 10 N 15.695936 14.237751 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431143 12 C 1.320421 2.198957 1.342420 7.192998 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329520 14 C 4.486904 2.878172 2.439436 3.775237 11.375942 15 C 4.932083 3.737507 3.277562 3.613907 11.001281 16 C 5.572770 4.240836 4.210741 4.032203 11.152840 17 C 6.167296 5.196791 5.145760 4.821187 11.389184 18 C 6.428441 5.860433 5.508011 5.077954 11.242604 19 C 5.632051 5.313738 4.699837 5.040465 11.474478 20 C 4.718763 4.221953 3.484201 4.549808 11.525531 21 C 5.785699 4.342542 3.762044 2.408835 9.953408 22 C 7.089237 5.399678 5.043877 1.299943 8.874827 23 C 9.190052 7.252022 7.174733 2.307193 7.768312 24 C 9.305661 7.567483 7.248441 1.377414 6.864476 25 C 10.635564 8.980049 8.574770 2.458903 5.389583 26 C 11.809499 10.034793 9.735414 3.740018 4.831800 27 C 13.046300 11.337767 10.970970 4.878488 3.509017 28 C 13.225432 11.689849 11.177902 5.072497 2.596077 29 C 12.197630 10.807780 10.191613 4.225045 3.510715 30 C 10.868230 9.433793 8.851363 2.839461 4.834405 31 C 14.588762 13.099155 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584421 16.196225 33 H 2.150754 3.226493 2.129907 7.328677 14.507681 34 H 5.889644 4.234799 4.478542 4.133284 11.245706 35 H 7.476221 6.945007 6.585433 5.462161 10.934906 36 H 6.035505 4.889719 4.040665 2.560896 9.709126 37 H 10.047588 8.027830 8.066937 3.350035 7.731956 38 H 11.843745 9.940954 9.778429 4.093748 5.635767 39 H 13.956274 12.175594 11.874128 5.844512 3.486047 40 H 12.523170 11.289841 10.572924 4.860285 3.488926 41 H 10.092448 8.809171 8.125895 2.464076 5.654173 42 H 3.931476 3.305228 2.068794 4.940716 12.119319 43 H 4.148918 2.782563 2.084950 5.094641 12.401772 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617669 1.516418 0.000000 15 C 4.669382 4.121856 2.677886 1.554084 0.000000 16 C 5.076654 5.054668 3.893787 2.587353 1.485037 17 C 5.804677 5.750665 4.986983 3.821155 2.457553 18 C 6.367292 5.878484 5.296793 4.361678 2.818460 19 C 5.790377 4.924673 4.472741 3.852773 2.412781 20 C 4.842348 3.857273 3.148129 2.661753 1.475209 21 C 5.490170 4.794197 2.596799 1.472554 1.574314 22 C 6.620573 6.175859 3.877935 2.617416 2.674254 23 C 8.505921 8.401525 6.079235 4.784842 4.870478 24 C 8.805467 8.377703 6.027458 4.829452 4.733785 25 C 10.207315 9.648567 7.302171 6.183553 5.979419 26 C 11.287306 10.867344 8.478219 7.327600 7.201176 27 C 12.581959 12.060366 9.681349 8.578764 8.381046 28 C 12.897486 12.167671 9.859688 8.845015 8.525959 29 C 11.973636 11.100823 8.876556 7.932143 7.531747 30 C 10.607203 9.795975 7.550103 6.561633 6.195924 31 C 14.298457 13.507456 11.221009 10.243214 9.889698 32 H 1.080210 3.134448 4.462126 4.884480 5.443159 33 H 3.150011 1.080287 2.876186 4.058929 4.419190 34 H 5.158957 5.481572 4.171697 2.768380 2.226662 35 H 7.438320 6.928354 6.317246 5.342629 3.791066 36 H 5.962894 4.893760 2.760786 2.185909 2.209894 37 H 9.275912 9.324070 7.023688 5.725013 5.841734 38 H 11.208085 10.977483 8.574770 7.378841 7.371365 39 H 13.433041 12.999615 10.596355 9.473779 9.322392 40 H 12.409213 11.385413 9.264885 8.416912 7.934614 41 H 9.933486 8.985714 6.839059 5.935684 5.484849 42 H 4.143982 2.665994 1.087397 2.175499 2.896544 43 H 3.893550 3.176322 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746065 2.359980 1.342005 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726958 4.044951 3.616466 2.649925 22 C 3.095912 4.133866 4.643430 4.573453 3.880562 23 C 4.720561 5.567106 6.300246 6.604444 6.139450 24 C 4.841452 5.576956 5.999929 6.180769 5.785545 25 C 6.105057 6.668318 6.902487 7.107726 6.857850 26 C 7.184182 7.737074 8.085341 8.398085 8.165697 27 C 8.393833 8.844593 9.059848 9.373578 9.231172 28 C 8.669915 9.021843 9.011138 9.236466 9.178255 29 C 7.809822 8.134490 7.976035 8.089107 8.044967 30 C 6.494096 6.916454 6.853568 6.941274 6.801736 31 C 10.038468 10.319820 10.226124 10.455871 10.464141 32 H 5.612709 6.269268 6.959910 6.533142 5.690497 33 H 5.522181 6.127744 6.006440 4.885322 3.868632 34 H 1.082889 2.109503 3.402441 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381286 4.359024 3.684824 2.728060 37 H 5.538021 6.326386 7.149637 7.561291 7.141939 38 H 7.236441 7.864299 8.396412 8.771387 8.475779 39 H 9.260449 9.713295 10.000773 10.371223 10.228801 40 H 8.305109 8.541704 8.202168 8.234305 8.265158 41 H 5.936177 6.332426 6.118640 6.072600 5.934880 42 H 4.305812 5.242897 5.254456 4.231879 2.933980 43 H 4.676037 5.872258 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097037 4.721660 3.024829 2.507393 1.400824 27 C 7.281680 5.973542 4.407831 3.778586 2.421881 28 C 7.448809 6.305959 5.209433 4.268416 2.793507 29 C 6.486405 5.516677 4.953251 3.764002 2.421447 30 C 5.125053 4.130576 3.771793 2.484878 1.400292 31 C 8.829907 7.726985 6.623699 5.706800 4.231904 32 H 6.320219 7.339355 9.052711 9.475913 10.908692 33 H 4.999406 6.450243 8.783483 8.595314 9.769734 34 H 2.968772 3.076151 4.279149 4.701669 6.052656 35 H 4.842929 5.244569 6.653998 6.264938 6.981822 36 H 1.085542 2.129428 4.483872 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944258 38 H 6.291936 4.839902 2.725373 2.734148 2.161375 39 H 8.227248 6.869131 5.071574 4.655329 3.406622 40 H 6.949358 6.155323 5.896415 4.634550 3.406265 41 H 4.466911 3.730109 4.035695 2.673466 2.145541 42 H 2.752522 4.145137 6.480888 6.199319 7.341431 43 H 3.077335 4.102062 6.081193 6.113108 7.381802 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724329 32 H 11.926386 13.249437 13.639025 12.769217 11.391951 33 H 11.047027 12.169977 12.157115 11.016440 9.767262 34 H 6.985943 8.266514 8.714477 7.997226 6.665140 35 H 8.114335 8.972815 8.842754 7.825083 6.828471 36 H 6.256499 7.319969 7.303548 6.217655 4.927880 37 H 2.914789 4.248419 5.283674 5.309354 4.310942 38 H 1.084729 2.133974 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599630 9.713059 9.737730 8.653298 7.387253 43 H 8.470770 9.682920 9.934988 9.031878 7.721366 31 32 33 34 35 31 C 0.000000 32 H 15.054177 0.000000 33 H 13.448192 4.165531 0.000000 34 H 10.112840 5.561695 6.092765 0.000000 35 H 9.972555 8.003787 6.997636 4.185578 0.000000 36 H 8.622635 6.889621 4.865455 3.979353 5.083125 37 H 6.626407 9.743005 9.761307 4.968419 7.445100 38 H 4.587856 11.772499 11.255825 6.877725 8.490571 39 H 2.672165 14.060656 13.148293 9.052548 9.897646 40 H 2.673249 13.250261 11.202915 8.612502 7.985671 41 H 4.602988 10.766425 8.885850 6.258076 6.131427 42 H 11.045232 5.193493 2.568673 4.792612 6.215868 43 H 11.294524 4.798118 3.534781 4.763702 7.283344 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605915 2.255497 0.000000 39 H 8.319494 4.703003 2.462460 0.000000 40 H 6.540977 6.331145 4.957396 4.298186 0.000000 41 H 4.124304 4.781617 4.293615 4.957497 2.485961 42 H 2.492204 7.489582 8.827463 10.680043 8.921677 43 H 3.227044 6.963878 8.499353 10.550185 9.473348 41 42 43 41 H 0.000000 42 H 6.571543 0.000000 43 H 7.097877 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7051289321 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000032 -0.000023 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2268 214. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2517 1390. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001557 -0.000000403 -0.000000186 2 9 -0.000000736 -0.000002025 0.000000357 3 9 -0.000001882 0.000001333 0.000000049 4 8 0.000001054 0.000000758 -0.000000230 5 1 0.000001135 0.000000924 -0.000000277 6 7 -0.000000603 0.000002553 -0.000000355 7 7 0.000000650 0.000001777 -0.000000343 8 7 -0.000000079 0.000002253 -0.000000344 9 7 0.000000220 -0.000000312 0.000000049 10 7 -0.000000226 -0.000002249 0.000000464 11 6 0.000000251 0.000002019 -0.000000406 12 6 -0.000000807 0.000002479 -0.000000341 13 6 -0.000000018 0.000002026 -0.000000359 14 6 0.000000230 0.000001145 -0.000000193 15 6 -0.000000610 0.000000428 -0.000000161 16 6 -0.000000124 -0.000000575 0.000000206 17 6 -0.000000787 -0.000001305 0.000000358 18 6 -0.000001879 -0.000001131 0.000000287 19 6 -0.000001681 -0.000000050 0.000000205 20 6 -0.000001496 0.000000360 0.000000070 21 6 -0.000000076 0.000000597 -0.000000038 22 6 0.000000505 0.000000088 -0.000000040 23 6 0.000001579 -0.000000871 0.000000011 24 6 0.000000854 -0.000000654 0.000000082 25 6 0.000000613 -0.000001070 0.000000129 26 6 0.000001351 -0.000001513 0.000000097 27 6 0.000001154 -0.000001723 0.000000314 28 6 0.000000157 -0.000001689 0.000000333 29 6 -0.000000590 -0.000001247 0.000000299 30 6 -0.000000333 -0.000000956 0.000000161 31 6 0.000000051 -0.000002100 0.000000114 32 1 0.000000622 0.000001868 -0.000000396 33 1 -0.000001385 0.000002846 -0.000000362 34 1 0.000000482 -0.000000703 0.000000072 35 1 -0.000002271 -0.000001537 0.000000531 36 1 -0.000000589 0.000001005 -0.000000140 37 1 0.000002146 -0.000001384 0.000000031 38 1 0.000002018 -0.000001712 0.000000119 39 1 0.000001644 -0.000002244 0.000000236 40 1 -0.000001203 -0.000001082 0.000000266 41 1 -0.000000825 -0.000000518 0.000000145 42 1 -0.000000647 0.000002194 -0.000000329 43 1 0.000000572 0.000002399 -0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002846 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 0.000000520 RMS 0.000000104 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 37 DE= -1.32D-11 DEPred=-5.61D-12 R= 2.35D+00 Trust test= 2.35D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00043 0.00258 0.00390 0.01055 0.01163 Eigenvalues --- 0.01341 0.01527 0.01589 0.01736 0.01795 Eigenvalues --- 0.01837 0.01891 0.01923 0.02048 0.02090 Eigenvalues --- 0.02103 0.02145 0.02152 0.02183 0.02192 Eigenvalues --- 0.02205 0.02217 0.02246 0.02369 0.02397 Eigenvalues --- 0.02510 0.02538 0.02559 0.02601 0.02648 Eigenvalues --- 0.03114 0.03449 0.04640 0.05427 0.05733 Eigenvalues --- 0.05887 0.06286 0.06504 0.07337 0.07725 Eigenvalues --- 0.08389 0.09147 0.09348 0.10810 0.12636 Eigenvalues --- 0.13182 0.14453 0.15808 0.15908 0.15992 Eigenvalues --- 0.15994 0.16002 0.16008 0.16074 0.16122 Eigenvalues --- 0.16609 0.17257 0.17782 0.20566 0.21547 Eigenvalues --- 0.21999 0.22245 0.22907 0.22955 0.23718 Eigenvalues --- 0.23778 0.24089 0.24288 0.24639 0.24984 Eigenvalues --- 0.25022 0.25294 0.26069 0.26608 0.28435 Eigenvalues --- 0.29537 0.29907 0.31380 0.31931 0.33027 Eigenvalues --- 0.33294 0.33720 0.34387 0.34612 0.34978 Eigenvalues --- 0.35026 0.35181 0.35251 0.35307 0.35397 Eigenvalues --- 0.35432 0.35483 0.35587 0.35688 0.35906 Eigenvalues --- 0.36018 0.36161 0.37427 0.40422 0.42031 Eigenvalues --- 0.42499 0.44307 0.45769 0.46374 0.46398 Eigenvalues --- 0.47065 0.47838 0.48355 0.49312 0.49956 Eigenvalues --- 0.50729 0.51513 0.52232 0.52629 0.53822 Eigenvalues --- 0.54952 0.55544 0.57039 0.58767 0.61463 Eigenvalues --- 0.64809 0.68189 1.29903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.91948362D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14746 0.85254 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 -0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 0.00000 2.45654 R14 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R18 2.86561 -0.00000 0.00000 -0.00000 -0.00000 2.86561 R19 2.05488 -0.00000 -0.00000 0.00000 -0.00000 2.05488 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.93679 -0.00000 0.00000 0.00000 0.00000 2.93679 R22 2.78272 -0.00000 -0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 -0.00000 0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 -0.00000 0.00000 -0.00000 2.78774 R25 2.97502 0.00000 0.00000 -0.00000 0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 -0.00000 0.00000 -0.00000 2.04636 R28 2.75239 0.00000 -0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 0.00000 0.00000 -0.00000 0.00000 2.53602 R30 2.05640 0.00000 0.00000 -0.00000 0.00000 2.05640 R31 2.51117 -0.00000 0.00000 0.00000 0.00000 2.51117 R32 2.79208 -0.00000 -0.00000 -0.00000 -0.00000 2.79208 R33 2.05138 -0.00000 0.00000 0.00000 0.00000 2.05138 R34 2.58512 -0.00000 -0.00000 0.00000 -0.00000 2.58512 R35 2.04095 0.00000 0.00000 -0.00000 0.00000 2.04095 R36 2.78741 -0.00000 -0.00000 0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 -0.00000 0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 -0.00000 0.00000 -0.00000 2.64617 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R41 2.64518 -0.00000 -0.00000 0.00000 -0.00000 2.64518 R42 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 -0.00000 0.00000 0.00000 2.64318 R44 2.71818 -0.00000 -0.00000 0.00000 0.00000 2.71818 R45 2.62076 -0.00000 -0.00000 0.00000 0.00000 2.62076 R46 2.04898 -0.00000 -0.00000 0.00000 -0.00000 2.04898 R47 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 -0.00000 -0.00000 0.00000 0.00000 1.55237 A2 1.87124 0.00000 0.00000 -0.00000 0.00000 1.87124 A3 1.79422 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0.00746 -0.00000 0.00000 0.00000 0.00000 0.00746 D92 -3.12402 0.00000 0.00000 0.00000 0.00000 -3.12402 D93 3.13493 0.00000 -0.00000 -0.00000 -0.00000 3.13493 D94 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D99 3.12778 -0.00000 -0.00000 -0.00000 -0.00000 3.12777 D100 -0.00892 -0.00000 -0.00000 -0.00000 -0.00000 -0.00892 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 -0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 -0.00000 -0.00000 -0.00000 3.13538 D104 -0.00335 -0.00000 -0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.069460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584637 5.330256 7.265213 2 9 0 -1.125421 7.963644 3.821214 3 9 0 3.877699 9.621056 3.833782 4 8 0 3.100397 5.639145 4.899515 5 1 0 3.273687 5.388919 3.970153 6 7 0 5.295558 7.402836 0.961019 7 7 0 4.412884 6.002099 2.487235 8 7 0 4.967169 7.072503 3.096492 9 7 0 2.037915 7.548861 8.475190 10 7 0 -0.336797 9.378617 15.477742 11 6 0 4.632037 6.248133 1.207810 12 6 0 5.484373 7.896152 2.171184 13 6 0 4.926706 7.188466 4.545415 14 6 0 3.519863 6.944324 5.056013 15 6 0 2.407636 8.020043 4.911256 16 6 0 1.048158 7.531970 4.566380 17 6 0 0.103976 8.391330 4.139981 18 6 0 0.340264 9.823147 4.264336 19 6 0 1.629373 10.190999 4.202189 20 6 0 2.656452 9.360462 4.347688 21 6 0 3.044770 7.597288 6.287410 22 6 0 2.261848 6.935266 7.351265 23 6 0 0.958178 5.544108 8.847038 24 6 0 1.299531 6.773127 9.341385 25 6 0 0.947521 7.316333 10.666805 26 6 0 0.338357 6.517521 11.643086 27 6 0 0.004335 7.043576 12.880740 28 6 0 0.282824 8.386622 13.160064 29 6 0 0.896391 9.193142 12.195980 30 6 0 1.225008 8.657219 10.959798 31 6 0 -0.060409 8.936580 14.444090 32 1 0 4.301041 5.570790 0.434182 33 1 0 5.970538 8.826996 2.424546 34 1 0 0.817724 6.479339 4.673700 35 1 0 -0.478053 10.458556 4.597191 36 1 0 3.667892 8.390617 6.688348 37 1 0 0.377310 4.763374 9.315543 38 1 0 0.129607 5.472155 11.442411 39 1 0 -0.466150 6.422513 13.634580 40 1 0 1.110357 10.232218 12.420013 41 1 0 1.700242 9.271555 10.204349 42 1 0 5.298534 8.173794 4.816161 43 1 0 5.571040 6.420349 4.982506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112756 0.000000 3 F 5.953471 5.270520 0.000000 4 O 2.826564 4.942020 4.194711 0.000000 5 H 3.703208 5.099366 4.277196 0.977934 0.000000 6 N 7.603248 7.051537 3.896612 4.841600 4.147133 7 N 5.592801 6.024945 3.898263 2.770100 1.967944 8 N 5.644040 6.199919 2.868042 2.964835 2.542758 9 N 2.567434 5.642538 5.405689 4.190625 5.146633 10 N 9.355575 11.768548 12.385579 11.734430 12.703459 11 C 6.842607 6.551426 4.340664 4.042954 3.195920 12 C 6.909479 6.812968 2.884602 4.268631 3.796003 13 C 4.692513 6.144396 2.743052 2.420989 2.510332 14 C 3.351251 4.913492 2.964252 1.379832 1.912845 15 C 3.667888 3.697818 2.425959 2.479664 2.925497 16 C 3.524068 2.337960 3.592671 2.811663 3.146606 17 C 4.618399 1.340128 3.980825 4.138835 4.369254 18 C 5.544349 2.408805 3.569267 5.052491 5.324838 19 C 5.745515 3.563024 2.348516 4.834206 5.081100 20 C 5.089529 4.065813 1.350353 3.788113 4.036913 21 C 2.868366 4.858686 3.287811 2.400765 3.209202 22 C 1.744156 4.999241 4.711383 2.897270 3.853171 23 C 1.714746 5.954364 7.090687 4.492335 5.400895 24 C 2.544337 6.145731 6.715009 4.925367 5.887567 25 C 3.990144 7.181797 7.783822 6.380397 7.346503 26 C 4.704103 8.087991 9.118339 7.340038 8.292394 27 C 6.080047 9.175941 10.173191 8.675136 9.634579 28 C 6.766488 9.453898 10.071072 9.150083 10.118594 29 C 6.301431 8.702649 8.888063 8.409931 9.369518 30 C 4.984774 7.547512 7.664585 7.025160 7.983357 31 C 8.200490 10.720371 11.338247 10.581242 11.550127 32 H 7.355250 6.829658 5.304824 4.624438 3.686683 33 H 7.409141 7.283452 2.645080 4.952330 4.634898 34 H 2.936748 2.589537 4.465344 2.442849 2.777724 35 H 6.137793 2.691805 4.500753 6.010277 6.337977 36 H 3.746804 5.601662 3.115534 3.330551 4.068681 37 H 2.445986 6.533573 8.117850 5.261509 6.111751 38 H 4.425634 8.115741 9.442077 7.187696 8.107207 39 H 6.779941 9.955495 11.187285 9.467591 10.414214 40 H 7.129245 9.169758 9.041850 9.034072 9.976856 41 H 4.917899 7.102071 6.741483 6.579977 7.511044 42 H 5.279830 6.503943 2.253532 3.356070 3.545598 43 H 4.721277 6.969429 3.798881 2.592536 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624843 6.143113 0.000000 10 N 15.695935 14.237753 13.665489 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431144 12 C 1.320421 2.198957 1.342420 7.192995 14.599596 13 C 3.609695 2.430552 1.454119 4.890617 12.329518 14 C 4.486903 2.878175 2.439436 3.775236 11.375942 15 C 4.932079 3.737511 3.277562 3.613909 11.001285 16 C 5.572764 4.240840 4.210740 4.032208 11.152849 17 C 6.167288 5.196795 5.145758 4.821194 11.389198 18 C 6.428433 5.860438 5.508008 5.077962 11.242620 19 C 5.632046 5.313744 4.699836 5.040471 11.474489 20 C 4.718761 4.221959 3.484202 4.549809 11.525536 21 C 5.785698 4.342544 3.762044 2.408834 9.953408 22 C 7.089235 5.399680 5.043877 1.299943 8.874827 23 C 9.190050 7.252023 7.174732 2.307193 7.768311 24 C 9.305659 7.567484 7.248440 1.377413 6.864476 25 C 10.635562 8.980050 8.574769 2.458903 5.389583 26 C 11.809495 10.034791 9.735409 3.740017 4.831800 27 C 13.046297 11.337765 10.970965 4.878487 3.509017 28 C 13.225431 11.689851 11.177901 5.072497 2.596077 29 C 12.197631 10.807784 10.191615 4.225046 3.510715 30 C 10.868230 9.433797 8.851366 2.839463 4.834405 31 C 14.588761 13.099156 12.550669 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196228 33 H 2.150754 3.226493 2.129907 7.328672 14.507677 34 H 5.889638 4.234803 4.478540 4.133289 11.245713 35 H 7.476212 6.945012 6.585431 5.462170 10.934927 36 H 6.035504 4.889722 4.040665 2.560895 9.709126 37 H 10.047586 8.027831 8.066937 3.350035 7.731954 38 H 11.843739 9.940949 9.778420 4.093745 5.635767 39 H 13.956269 12.175591 11.874121 5.844511 3.486047 40 H 12.523172 11.289847 10.572930 4.860288 3.488925 41 H 10.092450 8.809177 8.125901 2.464080 5.654173 42 H 3.931476 3.305228 2.068794 4.940716 12.119318 43 H 4.148919 2.782559 2.084950 5.094639 12.401769 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617667 1.516418 0.000000 15 C 4.669383 4.121851 2.677887 1.554084 0.000000 16 C 5.076654 5.054661 3.893786 2.587353 1.485037 17 C 5.804676 5.750656 4.986982 3.821155 2.457553 18 C 6.367291 5.878474 5.296792 4.361677 2.818460 19 C 5.790379 4.924665 4.472741 3.852774 2.412782 20 C 4.842351 3.857268 3.148130 2.661753 1.475209 21 C 5.490171 4.794194 2.596799 1.472554 1.574314 22 C 6.620573 6.175857 3.877935 2.617416 2.674255 23 C 8.505921 8.401522 6.079235 4.784841 4.870479 24 C 8.805467 8.377701 6.027457 4.829451 4.733787 25 C 10.207316 9.648564 7.302170 6.183552 5.979422 26 C 11.287305 10.867338 8.478211 7.327597 7.201183 27 C 12.581958 12.060361 9.681342 8.578762 8.381052 28 C 12.897487 12.167668 9.859686 8.845015 8.525963 29 C 11.973638 11.100824 8.876560 7.932145 7.531748 30 C 10.607206 9.795976 7.550107 6.561635 6.195923 31 C 14.298458 13.507454 11.221007 10.243214 9.889702 32 H 1.080210 3.134448 4.462126 4.884481 5.443163 33 H 3.150011 1.080287 2.876186 4.058925 4.419182 34 H 5.158956 5.481565 4.171697 2.768380 2.226661 35 H 7.438319 6.928344 6.317246 5.342629 3.791066 36 H 5.962895 4.893758 2.760787 2.185908 2.209894 37 H 9.275912 9.324068 7.023688 5.725013 5.841734 38 H 11.208081 10.977474 8.574756 7.378835 7.371373 39 H 13.433039 12.999607 10.596344 9.473775 9.322400 40 H 12.409217 11.385417 9.264893 8.416915 7.934613 41 H 9.933490 8.985717 6.839069 5.935688 5.484845 42 H 4.143982 2.665994 1.087397 2.175499 2.896545 43 H 3.893548 3.176324 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726960 4.044952 3.616467 2.649924 22 C 3.095914 4.133869 4.643433 4.573456 3.880562 23 C 4.720565 5.567111 6.300251 6.604447 6.139450 24 C 4.841457 5.576965 5.999937 6.180775 5.785547 25 C 6.105064 6.668329 6.902498 7.107734 6.857853 26 C 7.184198 7.737098 8.085365 8.398102 8.165704 27 C 8.393848 8.844616 9.059872 9.373595 9.231179 28 C 8.669923 9.021857 9.011153 9.236476 9.178259 29 C 7.809822 8.134491 7.976037 8.089109 8.044967 30 C 6.494094 6.916452 6.853566 6.941273 6.801734 31 C 10.038476 10.319834 10.226140 10.455882 10.464145 32 H 5.612712 6.269271 6.959913 6.533148 5.690503 33 H 5.522170 6.127729 6.006424 4.885307 3.868620 34 H 1.082889 2.109503 3.402440 3.828513 3.433376 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381287 4.359024 3.684824 2.728059 37 H 5.538024 6.326390 7.149641 7.561293 7.141939 38 H 7.236462 7.864333 8.396444 8.771408 8.475788 39 H 9.260469 9.713326 10.000805 10.371244 10.228810 40 H 8.305104 8.541697 8.202161 8.234301 8.265155 41 H 5.936166 6.332410 6.118623 6.072588 5.934873 42 H 4.305813 5.242897 5.254457 4.231881 2.933981 43 H 4.676037 5.872257 6.281387 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097035 4.721658 3.024830 2.507393 1.400824 27 C 7.281679 5.973541 4.407831 3.778586 2.421881 28 C 7.448809 6.305959 5.209432 4.268415 2.793507 29 C 6.486407 5.516678 4.953250 3.764002 2.421446 30 C 5.125056 4.130577 3.771791 2.484878 1.400292 31 C 8.829907 7.726985 6.623698 5.706800 4.231903 32 H 6.320221 7.339356 9.052712 9.475914 10.908693 33 H 4.999401 6.450238 8.783479 8.595309 9.769730 34 H 2.968772 3.076153 4.279152 4.701674 6.052662 35 H 4.842931 5.244574 6.654004 6.264948 6.981836 36 H 1.085542 2.129428 4.483872 3.906919 4.937876 37 H 4.931126 3.482382 1.080023 2.211394 2.944257 38 H 6.291932 4.839899 2.725375 2.734147 2.161375 39 H 8.227245 6.869130 5.071575 4.655329 3.406622 40 H 6.949361 6.155325 5.896413 4.634550 3.406265 41 H 4.466916 3.730112 4.035693 2.673466 2.145541 42 H 2.752523 4.145138 6.480888 6.199318 7.341429 43 H 3.077336 4.102062 6.081192 6.113106 7.381799 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926387 13.249438 13.639027 12.769220 11.391954 33 H 11.047018 12.169969 12.157111 11.016439 9.767261 34 H 6.985957 8.266528 8.714483 7.997225 6.665138 35 H 8.114366 8.972847 8.842773 7.825086 6.828470 36 H 6.256494 7.319965 7.303547 6.217658 4.927884 37 H 2.914791 4.248419 5.283673 5.309351 4.310938 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599622 9.713052 9.737728 8.653303 7.387258 43 H 8.470758 9.682909 9.934984 9.031884 7.721373 31 32 33 34 35 31 C 0.000000 32 H 15.054179 0.000000 33 H 13.448187 4.165531 0.000000 34 H 10.112847 5.561697 6.092756 0.000000 35 H 9.972575 8.003790 6.997621 4.185578 0.000000 36 H 8.622635 6.889623 4.865451 3.979353 5.083127 37 H 6.626405 9.743006 9.761304 4.968421 7.445105 38 H 4.587856 11.772498 11.255812 6.877745 8.490612 39 H 2.672165 14.060657 13.148283 9.052566 9.897686 40 H 2.673249 13.250265 11.202917 8.612497 7.985663 41 H 4.602988 10.766429 8.885853 6.258066 6.131408 42 H 11.045231 5.193493 2.568673 4.792612 6.215870 43 H 11.294521 4.798115 3.534786 4.763701 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605906 2.255504 0.000000 39 H 8.319488 4.703005 2.462461 0.000000 40 H 6.540983 6.331141 4.957396 4.298186 0.000000 41 H 4.124313 4.781613 4.293615 4.957497 2.485961 42 H 2.492206 7.489583 8.827449 10.680032 8.921687 43 H 3.227046 6.963878 8.499331 10.550168 9.473360 41 42 43 41 H 0.000000 42 H 6.571556 0.000000 43 H 7.097894 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256890 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049429328 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000026 0.000019 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 919 280. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2861 1783. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001576 -0.000000398 -0.000000127 2 9 -0.000000608 -0.000001988 0.000000401 3 9 -0.000001761 0.000001355 -0.000000039 4 8 0.000001074 0.000000762 -0.000000236 5 1 0.000001130 0.000000951 -0.000000277 6 7 -0.000000566 0.000002506 -0.000000338 7 7 0.000000535 0.000001797 -0.000000344 8 7 -0.000000066 0.000002160 -0.000000351 9 7 0.000000195 -0.000000209 0.000000020 10 7 -0.000000218 -0.000002246 0.000000446 11 6 0.000000255 0.000002080 -0.000000409 12 6 -0.000000775 0.000002532 -0.000000399 13 6 0.000000014 0.000002028 -0.000000352 14 6 0.000000217 0.000000978 -0.000000212 15 6 -0.000000529 0.000000390 0.000000008 16 6 -0.000000221 -0.000000579 0.000000131 17 6 -0.000000869 -0.000001259 0.000000310 18 6 -0.000001827 -0.000001015 0.000000327 19 6 -0.000001915 -0.000000238 0.000000264 20 6 -0.000001514 0.000000523 0.000000034 21 6 -0.000000096 0.000000656 -0.000000124 22 6 0.000000488 0.000000012 -0.000000042 23 6 0.000001593 -0.000000918 0.000000013 24 6 0.000000831 -0.000000723 0.000000067 25 6 0.000000620 -0.000001074 0.000000109 26 6 0.000001281 -0.000001534 0.000000146 27 6 0.000001076 -0.000001816 0.000000235 28 6 0.000000180 -0.000001677 0.000000311 29 6 -0.000000497 -0.000001233 0.000000274 30 6 -0.000000267 -0.000000907 0.000000189 31 6 -0.000000001 -0.000002060 0.000000220 32 1 0.000000600 0.000001874 -0.000000374 33 1 -0.000001348 0.000002839 -0.000000354 34 1 0.000000484 -0.000000744 0.000000082 35 1 -0.000002219 -0.000001592 0.000000515 36 1 -0.000000563 0.000001012 -0.000000116 37 1 0.000002166 -0.000001365 0.000000018 38 1 0.000001958 -0.000001679 0.000000093 39 1 0.000001579 -0.000002220 0.000000219 40 1 -0.000001148 -0.000001089 0.000000293 41 1 -0.000000762 -0.000000537 0.000000169 42 1 -0.000000644 0.000002230 -0.000000323 43 1 0.000000564 0.000002415 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002839 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 0.000000110 RMS 0.000000025 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 38 DE= -7.28D-12 DEPred=-5.07D-11 R= 1.44D-01 Trust test= 1.44D-01 RLast= 5.90D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00119 0.00245 0.00313 0.01048 0.01109 Eigenvalues --- 0.01311 0.01523 0.01579 0.01708 0.01795 Eigenvalues --- 0.01836 0.01889 0.01912 0.02038 0.02087 Eigenvalues --- 0.02102 0.02146 0.02152 0.02184 0.02192 Eigenvalues --- 0.02205 0.02216 0.02240 0.02373 0.02407 Eigenvalues --- 0.02499 0.02513 0.02557 0.02595 0.02648 Eigenvalues --- 0.03110 0.03305 0.04679 0.05380 0.05678 Eigenvalues --- 0.05895 0.06120 0.06494 0.07363 0.07572 Eigenvalues --- 0.08311 0.09125 0.09251 0.10464 0.12455 Eigenvalues --- 0.13109 0.13894 0.15800 0.15894 0.15987 Eigenvalues --- 0.15994 0.16002 0.16008 0.16063 0.16128 Eigenvalues --- 0.16628 0.17060 0.17754 0.20562 0.21241 Eigenvalues --- 0.21992 0.22198 0.22885 0.23004 0.23719 Eigenvalues --- 0.23753 0.24108 0.24292 0.24630 0.24874 Eigenvalues --- 0.25007 0.25255 0.26030 0.26552 0.28197 Eigenvalues --- 0.29295 0.29914 0.31022 0.31339 0.32762 Eigenvalues --- 0.33233 0.33543 0.34380 0.34619 0.34946 Eigenvalues --- 0.35025 0.35198 0.35252 0.35307 0.35397 Eigenvalues --- 0.35432 0.35481 0.35578 0.35693 0.35902 Eigenvalues --- 0.36012 0.36159 0.37132 0.40437 0.42075 Eigenvalues --- 0.42497 0.43909 0.45762 0.46242 0.46392 Eigenvalues --- 0.47040 0.47829 0.48322 0.49012 0.49926 Eigenvalues --- 0.50701 0.51240 0.52108 0.52569 0.53680 Eigenvalues --- 0.54791 0.55498 0.56916 0.58766 0.61295 Eigenvalues --- 0.64801 0.67921 1.29877 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.21034808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19113814D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 -0.00000 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2.04095 0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 -0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61855 R40 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 -0.00000 -0.00000 2.64318 R44 2.71818 -0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 -0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 -0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 -0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 -0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 -0.00000 0.00000 -0.00000 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-0.00597 D96 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D99 3.12777 0.00000 0.00000 -0.00000 -0.00000 3.12777 D100 -0.00892 -0.00000 0.00000 -0.00000 -0.00000 -0.00893 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13538 D104 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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=-7.375257D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584624 5.330259 7.265209 2 9 0 -1.125412 7.963664 3.821200 3 9 0 3.877718 9.621055 3.833801 4 8 0 3.100387 5.639144 4.899514 5 1 0 3.273678 5.388918 3.970153 6 7 0 5.295550 7.402836 0.961021 7 7 0 4.412880 6.002094 2.487235 8 7 0 4.967167 7.072496 3.096493 9 7 0 2.037916 7.548859 8.475192 10 7 0 -0.336800 9.378613 15.477744 11 6 0 4.632030 6.248131 1.207810 12 6 0 5.484369 7.896147 2.171187 13 6 0 4.926706 7.188453 4.545417 14 6 0 3.519861 6.944320 5.056014 15 6 0 2.407639 8.020046 4.911256 16 6 0 1.048161 7.531979 4.566376 17 6 0 0.103985 8.391345 4.139972 18 6 0 0.340280 9.823160 4.264328 19 6 0 1.629391 10.191008 4.202187 20 6 0 2.656464 9.360465 4.347694 21 6 0 3.044771 7.597285 6.287412 22 6 0 2.261844 6.935266 7.351265 23 6 0 0.958167 5.544111 8.847036 24 6 0 1.299528 6.773127 9.341385 25 6 0 0.947520 7.316332 10.666806 26 6 0 0.338397 6.517508 11.643102 27 6 0 0.004374 7.043563 12.880757 28 6 0 0.282823 8.386620 13.160065 29 6 0 0.896351 9.193152 12.195967 30 6 0 1.224968 8.657229 10.959784 31 6 0 -0.060410 8.936577 14.444092 32 1 0 4.301032 5.570791 0.434180 33 1 0 5.970534 8.826991 2.424551 34 1 0 0.817721 6.479350 4.673695 35 1 0 -0.478036 10.458573 4.597178 36 1 0 3.667895 8.390611 6.688351 37 1 0 0.377291 4.763382 9.315538 38 1 0 0.129682 5.472133 11.442439 39 1 0 -0.466079 6.422490 13.634609 40 1 0 1.110286 10.232237 12.419988 41 1 0 1.700173 9.271575 10.204324 42 1 0 5.298542 8.173778 4.816167 43 1 0 5.571034 6.420329 4.982504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112760 0.000000 3 F 5.953467 5.270523 0.000000 4 O 2.826564 4.942017 4.194711 0.000000 5 H 3.703207 5.099363 4.277201 0.977934 0.000000 6 N 7.603245 7.051518 3.896615 4.841599 4.147133 7 N 5.592802 6.024939 3.898271 2.770101 1.967946 8 N 5.644039 6.199911 2.868044 2.964835 2.542759 9 N 2.567434 5.642548 5.405680 4.190624 5.146633 10 N 9.355574 11.768560 12.385570 11.734429 12.703459 11 C 6.842607 6.551412 4.340672 4.042954 3.195921 12 C 6.909476 6.812951 2.884601 4.268630 3.796002 13 C 4.692513 6.144394 2.743050 2.420989 2.510330 14 C 3.351251 4.913491 2.964250 1.379832 1.912845 15 C 3.667888 3.697817 2.425958 2.479663 2.925497 16 C 3.524070 2.337960 3.592673 2.811661 3.146605 17 C 4.618402 1.340128 3.980828 4.138833 4.369251 18 C 5.544352 2.408805 3.569267 5.052489 5.324835 19 C 5.745519 3.563025 2.348516 4.834207 5.081101 20 C 5.089528 4.065813 1.350353 3.788113 4.036914 21 C 2.868366 4.858689 3.287804 2.400764 3.209202 22 C 1.744156 4.999246 4.711376 2.897269 3.853170 23 C 1.714746 5.954373 7.090682 4.492334 5.400894 24 C 2.544337 6.145743 6.715001 4.925366 5.887566 25 C 3.990144 7.181810 7.783814 6.380395 7.346502 26 C 4.704103 8.088032 9.118332 7.340033 8.292390 27 C 6.080047 9.175978 10.173184 8.675132 9.634576 28 C 6.766487 9.453910 10.071062 9.150081 10.118593 29 C 6.301430 8.702636 8.888051 8.409932 9.369519 30 C 4.984773 7.547496 7.664573 7.025162 7.983359 31 C 8.200489 10.720383 11.338237 10.581241 11.550126 32 H 7.355250 6.829644 5.304834 4.624439 3.686684 33 H 7.409137 7.283434 2.645071 4.952328 4.634896 34 H 2.936749 2.589537 4.465346 2.442848 2.777722 35 H 6.137798 2.691804 4.500753 6.010276 6.337975 36 H 3.746804 5.601663 3.115521 3.330551 4.068682 37 H 2.445986 6.533580 8.117845 5.261509 6.111750 38 H 4.425634 8.115804 9.442071 7.187687 8.107200 39 H 6.779941 9.955547 11.187279 9.467586 10.414209 40 H 7.129244 9.169729 9.041838 9.034076 9.976859 41 H 4.917897 7.102030 6.741469 6.579982 7.511047 42 H 5.279829 6.503945 2.253530 3.356069 3.545597 43 H 4.721277 6.969426 3.798880 2.592534 2.714131 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191231 6.624844 6.143112 0.000000 10 N 15.695933 14.237755 13.665489 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431144 12 C 1.320421 2.198957 1.342420 7.192991 14.599594 13 C 3.609695 2.430551 1.454119 4.890617 12.329520 14 C 4.486900 2.878176 2.439435 3.775236 11.375942 15 C 4.932072 3.737512 3.277559 3.613910 11.001287 16 C 5.572753 4.240838 4.210734 4.032213 11.152853 17 C 6.167271 5.196790 5.145750 4.821203 11.389208 18 C 6.428414 5.860433 5.508001 5.077971 11.242631 19 C 5.632032 5.313743 4.699832 5.040477 11.474496 20 C 4.718754 4.221961 3.484200 4.549809 11.525536 21 C 5.785694 4.342546 3.762044 2.408834 9.953409 22 C 7.089232 5.399681 5.043876 1.299943 8.874827 23 C 9.190047 7.252024 7.174731 2.307193 7.768309 24 C 9.305656 7.567485 7.248439 1.377413 6.864475 25 C 10.635558 8.980051 8.574768 2.458903 5.389583 26 C 11.809489 10.034788 9.735402 3.740014 4.831800 27 C 13.046291 11.337763 10.970960 4.878485 3.509017 28 C 13.225428 11.689852 11.177901 5.072497 2.596077 29 C 12.197630 10.807789 10.191621 4.225048 3.510715 30 C 10.868229 9.433802 8.851371 2.839466 4.834405 31 C 14.588758 13.099158 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196228 33 H 2.150754 3.226493 2.129907 7.328667 14.507673 34 H 5.889629 4.234802 4.478536 4.133292 11.245715 35 H 7.476193 6.945007 6.585424 5.462183 10.934943 36 H 6.035501 4.889723 4.040665 2.560894 9.709128 37 H 10.047584 8.027833 8.066937 3.350035 7.731950 38 H 11.843730 9.940942 9.778407 4.093740 5.635767 39 H 13.956263 12.175587 11.874112 5.844508 3.486047 40 H 12.523173 11.289855 10.572939 4.860291 3.488925 41 H 10.092451 8.809185 8.125912 2.464085 5.654173 42 H 3.931477 3.305228 2.068794 4.940716 12.119320 43 H 4.148920 2.782554 2.084949 5.094641 12.401774 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617664 1.516418 0.000000 15 C 4.669380 4.121844 2.677888 1.554084 0.000000 16 C 5.076647 5.054650 3.893785 2.587352 1.485036 17 C 5.804664 5.750640 4.986980 3.821154 2.457552 18 C 6.367280 5.878458 5.296791 4.361677 2.818459 19 C 5.790372 4.924653 4.472743 3.852775 2.412783 20 C 4.842349 3.857260 3.148131 2.661753 1.475208 21 C 5.490170 4.794191 2.596801 1.472554 1.574315 22 C 6.620572 6.175853 3.877935 2.617416 2.674256 23 C 8.505920 8.401519 6.079234 4.784841 4.870480 24 C 8.805466 8.377697 6.027457 4.829450 4.733789 25 C 10.207314 9.648560 7.302169 6.183552 5.979424 26 C 11.287302 10.867329 8.478201 7.327593 7.201190 27 C 12.581955 12.060353 9.681335 8.578758 8.381058 28 C 12.897486 12.167665 9.859687 8.845015 8.525964 29 C 11.973639 11.100826 8.876570 7.932148 7.531744 30 C 10.607207 9.795978 7.550118 6.561638 6.195918 31 C 14.298457 13.507451 11.221008 10.243214 9.889704 32 H 1.080210 3.134448 4.462126 4.884482 5.443161 33 H 3.150011 1.080287 2.876187 4.058921 4.419172 34 H 5.158951 5.481557 4.171696 2.768380 2.226661 35 H 7.438307 6.928328 6.317246 5.342629 3.791066 36 H 5.962894 4.893755 2.760789 2.185908 2.209893 37 H 9.275912 9.324066 7.023689 5.725014 5.841735 38 H 11.208075 10.977460 8.574737 7.378826 7.371384 39 H 13.433036 12.999597 10.596332 9.473770 9.322409 40 H 12.409219 11.385422 9.264910 8.416921 7.934606 41 H 9.933492 8.985724 6.839090 5.935695 5.484834 42 H 4.143983 2.665995 1.087397 2.175500 2.896549 43 H 3.893545 3.176327 1.093718 2.118320 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746069 2.359983 1.342006 0.000000 20 C 2.444958 2.738155 2.363418 1.328854 0.000000 21 C 2.636794 3.726962 4.044955 3.616470 2.649923 22 C 3.095917 4.133875 4.643439 4.573460 3.880561 23 C 4.720568 5.567118 6.300258 6.604453 6.139450 24 C 4.841462 5.576974 5.999947 6.180782 5.785546 25 C 6.105070 6.668340 6.902510 7.107742 6.857853 26 C 7.184217 7.737129 8.085397 8.398124 8.165711 27 C 8.393865 8.844645 9.059903 9.373615 9.231185 28 C 8.669928 9.021867 9.011165 9.236484 9.178259 29 C 7.809814 8.134481 7.976028 8.089102 8.044960 30 C 6.494083 6.916439 6.853554 6.941264 6.801725 31 C 10.038481 10.319844 10.226151 10.455890 10.464145 32 H 5.612706 6.269260 6.959902 6.533142 5.690502 33 H 5.522157 6.127711 6.006404 4.885289 3.868608 34 H 1.082889 2.109503 3.402440 3.828515 3.433377 35 H 3.300784 2.195727 1.088200 2.160754 3.330642 36 H 3.478942 4.381288 4.359026 3.684825 2.728055 37 H 5.538026 6.326396 7.149646 7.561298 7.141938 38 H 7.236492 7.864381 8.396492 8.771440 8.475799 39 H 9.260493 9.713366 10.000847 10.371272 10.228820 40 H 8.305087 8.541673 8.202137 8.234283 8.265143 41 H 5.936141 6.332376 6.118587 6.072562 5.934856 42 H 4.305815 5.242900 5.254460 4.231886 2.933985 43 H 4.676035 5.872255 6.281387 5.510305 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097032 4.721656 3.024831 2.507392 1.400824 27 C 7.281677 5.973540 4.407832 3.778586 2.421881 28 C 7.448810 6.305958 5.209431 4.268415 2.793507 29 C 6.486410 5.516679 4.953247 3.764001 2.421446 30 C 5.125059 4.130579 3.771789 2.484877 1.400292 31 C 8.829908 7.726985 6.623697 5.706799 4.231903 32 H 6.320221 7.339356 9.052712 9.475914 10.908693 33 H 4.999396 6.450233 8.783474 8.595303 9.769724 34 H 2.968772 3.076155 4.279155 4.701677 6.052665 35 H 4.842936 5.244581 6.654014 6.264962 6.981853 36 H 1.085542 2.129428 4.483872 3.906918 4.937876 37 H 4.931125 3.482382 1.080023 2.211394 2.944255 38 H 6.291925 4.839895 2.725379 2.734146 2.161375 39 H 8.227242 6.869127 5.071576 4.655328 3.406622 40 H 6.949366 6.155327 5.896410 4.634549 3.406265 41 H 4.466922 3.730115 4.035689 2.673466 2.145541 42 H 2.752525 4.145138 6.480887 6.199318 7.341429 43 H 3.077339 4.102063 6.081192 6.113107 7.381801 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249438 13.639027 12.769220 11.391954 33 H 11.047007 12.169959 12.157106 11.016440 9.767262 34 H 6.985974 8.266542 8.714486 7.997216 6.665127 35 H 8.114407 8.972886 8.842790 7.825076 6.828457 36 H 6.256487 7.319960 7.303548 6.217665 4.927892 37 H 2.914794 4.248420 5.283669 5.309345 4.310933 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599611 9.713043 9.737730 8.653315 7.387271 43 H 8.470744 9.682898 9.934988 9.031902 7.721392 31 32 33 34 35 31 C 0.000000 32 H 15.054179 0.000000 33 H 13.448183 4.165531 0.000000 34 H 10.112849 5.561693 6.092745 0.000000 35 H 9.972592 8.003778 6.997601 4.185577 0.000000 36 H 8.622636 6.889623 4.865445 3.979353 5.083131 37 H 6.626401 9.743006 9.761300 4.968423 7.445112 38 H 4.587856 11.772496 11.255795 6.877774 8.490672 39 H 2.672164 14.060656 13.148270 9.052588 9.897740 40 H 2.673248 13.250266 11.202923 8.612479 7.985634 41 H 4.602988 10.766429 8.885860 6.258042 6.131366 42 H 11.045232 5.193494 2.568674 4.792614 6.215875 43 H 11.294525 4.798111 3.534791 4.763699 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605893 2.255515 0.000000 39 H 8.319480 4.703008 2.462462 0.000000 40 H 6.540995 6.331134 4.957396 4.298185 0.000000 41 H 4.124330 4.781606 4.293615 4.957497 2.485962 42 H 2.492208 7.489583 8.827428 10.680018 8.921706 43 H 3.227051 6.963879 8.499303 10.550149 9.473388 41 42 43 41 H 0.000000 42 H 6.571580 0.000000 43 H 7.097927 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050316423 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1747. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2077 304. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3009 2933. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001578 -0.000000470 -0.000000144 2 9 -0.000000739 -0.000001988 0.000000364 3 9 -0.000001847 0.000001347 -0.000000051 4 8 0.000001111 0.000000795 -0.000000161 5 1 0.000001145 0.000000956 -0.000000367 6 7 -0.000000565 0.000002367 -0.000000154 7 7 0.000000415 0.000001725 -0.000000312 8 7 0.000000040 0.000002123 -0.000000359 9 7 0.000000071 -0.000000269 0.000000075 10 7 -0.000000167 -0.000002236 0.000000489 11 6 0.000000334 0.000002237 -0.000000618 12 6 -0.000000825 0.000002681 -0.000000553 13 6 0.000000003 0.000002046 -0.000000244 14 6 0.000000138 0.000000884 -0.000000209 15 6 -0.000000600 0.000000541 0.000000126 16 6 -0.000000022 -0.000000651 0.000000186 17 6 -0.000000736 -0.000001387 0.000000334 18 6 -0.000001876 -0.000000676 0.000000322 19 6 -0.000002002 -0.000000505 0.000000354 20 6 -0.000001339 0.000000502 -0.000000046 21 6 -0.000000023 0.000000769 -0.000000359 22 6 0.000000478 0.000000089 0.000000029 23 6 0.000001517 -0.000000948 0.000000167 24 6 0.000000953 -0.000000575 0.000000002 25 6 0.000000603 -0.000001128 0.000000084 26 6 0.000001279 -0.000001528 0.000000086 27 6 0.000000993 -0.000002240 0.000000057 28 6 0.000000242 -0.000001554 0.000000353 29 6 -0.000000302 -0.000001116 -0.000000019 30 6 -0.000000223 -0.000000916 0.000000154 31 6 -0.000000170 -0.000001967 0.000000440 32 1 0.000000597 0.000001858 -0.000000305 33 1 -0.000001331 0.000002798 -0.000000351 34 1 0.000000461 -0.000000690 0.000000082 35 1 -0.000002231 -0.000001614 0.000000482 36 1 -0.000000589 0.000000911 -0.000000103 37 1 0.000002184 -0.000001376 -0.000000011 38 1 0.000001915 -0.000001616 0.000000114 39 1 0.000001525 -0.000002227 0.000000280 40 1 -0.000001123 -0.000001048 0.000000343 41 1 -0.000000773 -0.000000569 0.000000256 42 1 -0.000000661 0.000002209 -0.000000353 43 1 0.000000560 0.000002452 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002798 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 0.000000323 RMS 0.000000058 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 39 DE= 1.14D-11 DEPred=-7.38D-12 R=-1.54D+00 Trust test=-1.54D+00 RLast= 9.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00152 0.00228 0.00381 0.01067 0.01103 Eigenvalues --- 0.01314 0.01505 0.01580 0.01717 0.01795 Eigenvalues --- 0.01837 0.01890 0.01915 0.02038 0.02088 Eigenvalues --- 0.02102 0.02146 0.02152 0.02185 0.02192 Eigenvalues --- 0.02206 0.02216 0.02238 0.02373 0.02407 Eigenvalues --- 0.02483 0.02513 0.02561 0.02601 0.02643 Eigenvalues --- 0.03070 0.03280 0.04694 0.05363 0.05640 Eigenvalues --- 0.05875 0.06030 0.06463 0.07353 0.07529 Eigenvalues --- 0.08182 0.09149 0.09298 0.10515 0.12510 Eigenvalues --- 0.13074 0.14079 0.15807 0.15873 0.15992 Eigenvalues --- 0.15994 0.16002 0.16007 0.16064 0.16101 Eigenvalues --- 0.16628 0.16914 0.17765 0.20561 0.21248 Eigenvalues --- 0.21985 0.22253 0.22840 0.22956 0.23702 Eigenvalues --- 0.23743 0.24099 0.24290 0.24578 0.24978 Eigenvalues --- 0.25012 0.25272 0.25912 0.26359 0.27923 Eigenvalues --- 0.29074 0.29881 0.30580 0.31453 0.32874 Eigenvalues --- 0.33231 0.33604 0.34358 0.34612 0.34954 Eigenvalues --- 0.35025 0.35187 0.35245 0.35305 0.35398 Eigenvalues --- 0.35430 0.35479 0.35565 0.35685 0.35903 Eigenvalues --- 0.36004 0.36166 0.37216 0.40176 0.42043 Eigenvalues --- 0.42496 0.43683 0.45765 0.46040 0.46431 Eigenvalues --- 0.46926 0.47799 0.48200 0.48742 0.49702 Eigenvalues --- 0.50581 0.50869 0.52071 0.52576 0.53771 Eigenvalues --- 0.54732 0.55551 0.56909 0.58770 0.61458 Eigenvalues --- 0.64813 0.68115 1.29893 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.60416092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51720611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 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R35 2.04095 -0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 -0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R39 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 -0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 -0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 -0.00000 0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 -0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27656 0.00000 0.00000 -0.00000 -0.00000 2.27655 A8 1.95004 0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90266 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 -0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97809 -0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00005 0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.659657D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584649 5.330251 7.265217 2 9 0 -1.125424 7.963634 3.821224 3 9 0 3.877692 9.621055 3.833776 4 8 0 3.100401 5.639144 4.899515 5 1 0 3.273688 5.388920 3.970153 6 7 0 5.295560 7.402840 0.961017 7 7 0 4.412877 6.002107 2.487232 8 7 0 4.967169 7.072507 3.096490 9 7 0 2.037917 7.548861 8.475190 10 7 0 -0.336803 9.378620 15.477739 11 6 0 4.632033 6.248141 1.207807 12 6 0 5.484378 7.896153 2.171183 13 6 0 4.926707 7.188468 4.545413 14 6 0 3.519865 6.944324 5.056012 15 6 0 2.407635 8.020041 4.911257 16 6 0 1.048158 7.531965 4.566385 17 6 0 0.103973 8.391323 4.139988 18 6 0 0.340258 9.823141 4.264340 19 6 0 1.629367 10.190994 4.202189 20 6 0 2.656448 9.360460 4.347687 21 6 0 3.044773 7.597288 6.287410 22 6 0 2.261853 6.935265 7.351266 23 6 0 0.958188 5.544104 8.847042 24 6 0 1.299535 6.773126 9.341386 25 6 0 0.947522 7.316334 10.666804 26 6 0 0.338341 6.517527 11.643079 27 6 0 0.004316 7.043583 12.880732 28 6 0 0.282821 8.386625 13.160061 29 6 0 0.896406 9.193139 12.195984 30 6 0 1.225024 8.657215 10.959803 31 6 0 -0.060414 8.936584 14.444087 32 1 0 4.301032 5.570800 0.434178 33 1 0 5.970548 8.826994 2.424546 34 1 0 0.817726 6.479334 4.673707 35 1 0 -0.478059 10.458549 4.597196 36 1 0 3.667895 8.390617 6.688348 37 1 0 0.377324 4.763369 9.315548 38 1 0 0.129577 5.472165 11.442400 39 1 0 -0.466183 6.422525 13.634567 40 1 0 1.110383 10.232212 12.420021 41 1 0 1.700272 9.271547 10.204359 42 1 0 5.298532 8.173798 4.816159 43 1 0 5.571042 6.420353 4.982503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112757 0.000000 3 F 5.953473 5.270519 0.000000 4 O 2.826564 4.942020 4.194711 0.000000 5 H 3.703207 5.099365 4.277194 0.977934 0.000000 6 N 7.603251 7.051546 3.896609 4.841602 4.147136 7 N 5.592800 6.024940 3.898254 2.770099 1.967944 8 N 5.644040 6.199922 2.868039 2.964836 2.542760 9 N 2.567434 5.642531 5.405690 4.190625 5.146634 10 N 9.355575 11.768536 12.385581 11.734431 12.703460 11 C 6.842608 6.551425 4.340656 4.042955 3.195922 12 C 6.909481 6.812978 2.884604 4.268634 3.796006 13 C 4.692511 6.144397 2.743052 2.420989 2.510333 14 C 3.351250 4.913492 2.964252 1.379832 1.912845 15 C 3.667889 3.697818 2.425959 2.479664 2.925496 16 C 3.524069 2.337960 3.592670 2.811663 3.146605 17 C 4.618400 1.340128 3.980825 4.138835 4.369252 18 C 5.544352 2.408805 3.569267 5.052492 5.324836 19 C 5.745517 3.563024 2.348516 4.834206 5.081097 20 C 5.089531 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858686 3.287812 2.400765 3.209201 22 C 1.744156 4.999238 4.711385 2.897270 3.853170 23 C 1.714746 5.954360 7.090688 4.492335 5.400895 24 C 2.544338 6.145724 6.715010 4.925368 5.887567 25 C 3.990144 7.181787 7.783824 6.380397 7.346503 26 C 4.704103 8.087969 9.118339 7.340040 8.292395 27 C 6.080047 9.175919 10.173191 8.675138 9.634580 28 C 6.766489 9.453885 10.071073 9.150084 10.118594 29 C 6.301432 8.702647 8.888065 8.409930 9.369517 30 C 4.984775 7.547513 7.664587 7.025160 7.983357 31 C 8.200490 10.720358 11.338248 10.581243 11.550128 32 H 7.355250 6.829653 5.304813 4.624438 3.686683 33 H 7.409144 7.283469 2.645091 4.952333 4.634901 34 H 2.936748 2.589537 4.465343 2.442850 2.777723 35 H 6.137796 2.691805 4.500753 6.010278 6.337975 36 H 3.746803 5.601662 3.115538 3.330551 4.068681 37 H 2.445985 6.533570 8.117852 5.261508 6.111750 38 H 4.425633 8.115711 9.442077 7.187699 8.107209 39 H 6.779941 9.955467 11.187286 9.467594 10.414215 40 H 7.129246 9.169764 9.041854 9.034072 9.976855 41 H 4.917900 7.102084 6.741487 6.579975 7.511042 42 H 5.279828 6.503943 2.253534 3.356069 3.545599 43 H 4.721275 6.969429 3.798882 2.592536 2.714138 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191236 6.624842 6.143114 0.000000 10 N 15.695937 14.237752 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431144 12 C 1.320421 2.198957 1.342420 7.192997 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329520 14 C 4.486905 2.878172 2.439436 3.775237 11.375943 15 C 4.932083 3.737506 3.277562 3.613907 11.001283 16 C 5.572771 4.240835 4.210741 4.032204 11.152843 17 C 6.167295 5.196789 5.145759 4.821189 11.389190 18 C 6.428438 5.860430 5.508009 5.077958 11.242612 19 C 5.632048 5.313735 4.699836 5.040468 11.474484 20 C 4.718762 4.221951 3.484201 4.549808 11.525534 21 C 5.785699 4.342541 3.762044 2.408835 9.953409 22 C 7.089237 5.399678 5.043877 1.299943 8.874827 23 C 9.190053 7.252022 7.174732 2.307192 7.768312 24 C 9.305661 7.567482 7.248441 1.377413 6.864476 25 C 10.635563 8.980049 8.574769 2.458902 5.389584 26 C 11.809498 10.034792 9.735412 3.740017 4.831800 27 C 13.046299 11.337766 10.970968 4.878487 3.509017 28 C 13.225432 11.689849 11.177902 5.072497 2.596077 29 C 12.197631 10.807780 10.191614 4.225045 3.510716 30 C 10.868230 9.433793 8.851364 2.839462 4.834406 31 C 14.588762 13.099155 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128380 8.584421 16.196226 33 H 2.150754 3.226493 2.129907 7.328677 14.507681 34 H 5.889645 4.234800 4.478543 4.133283 11.245706 35 H 7.476217 6.945004 6.585432 5.462166 10.934917 36 H 6.035504 4.889719 4.040665 2.560896 9.709127 37 H 10.047588 8.027830 8.066937 3.350035 7.731955 38 H 11.843744 9.940952 9.778426 4.093747 5.635767 39 H 13.956273 12.175593 11.874126 5.844512 3.486047 40 H 12.523171 11.289843 10.572926 4.860286 3.488926 41 H 10.092449 8.809172 8.125897 2.464077 5.654173 42 H 3.931476 3.305228 2.068794 4.940715 12.119319 43 H 4.148918 2.782563 2.084950 5.094641 12.401772 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617669 1.516418 0.000000 15 C 4.669381 4.121856 2.677887 1.554084 0.000000 16 C 5.076653 5.054669 3.893787 2.587353 1.485037 17 C 5.804674 5.750665 4.986982 3.821155 2.457553 18 C 6.367287 5.878483 5.296793 4.361678 2.818460 19 C 5.790373 4.924672 4.472741 3.852774 2.412781 20 C 4.842346 3.857273 3.148129 2.661753 1.475209 21 C 5.490169 4.794197 2.596799 1.472554 1.574314 22 C 6.620573 6.175859 3.877934 2.617416 2.674255 23 C 8.505922 8.401524 6.079234 4.784841 4.870479 24 C 8.805467 8.377703 6.027457 4.829451 4.733786 25 C 10.207315 9.648566 7.302170 6.183553 5.979419 26 C 11.287305 10.867342 8.478215 7.327599 7.201178 27 C 12.581958 12.060365 9.681347 8.578763 8.381047 28 C 12.897486 12.167671 9.859687 8.845016 8.525960 29 C 11.973636 11.100824 8.876557 7.932144 7.531747 30 C 10.607203 9.795976 7.550104 6.561633 6.195923 31 C 14.298457 13.507456 11.221008 10.243214 9.889700 32 H 1.080210 3.134447 4.462126 4.884479 5.443158 33 H 3.150010 1.080287 2.876186 4.058930 4.419191 34 H 5.158958 5.481573 4.171697 2.768380 2.226661 35 H 7.438315 6.928352 6.317247 5.342629 3.791066 36 H 5.962893 4.893760 2.760786 2.185908 2.209894 37 H 9.275912 9.324070 7.023687 5.725012 5.841734 38 H 11.208084 10.977480 8.574765 7.378838 7.371367 39 H 13.433041 12.999613 10.596351 9.473777 9.322394 40 H 12.409213 11.385415 9.264888 8.416914 7.934614 41 H 9.933486 8.985716 6.839062 5.935685 5.484848 42 H 4.143982 2.665994 1.087397 2.175499 2.896545 43 H 3.893550 3.176322 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726959 4.044953 3.616467 2.649925 22 C 3.095912 4.133868 4.643433 4.573456 3.880563 23 C 4.720562 5.567108 6.300250 6.604447 6.139450 24 C 4.841452 5.576959 5.999934 6.180773 5.785546 25 C 6.105058 6.668321 6.902493 7.107730 6.857851 26 C 7.184186 7.737081 8.085350 8.398092 8.165699 27 C 8.393837 8.844600 9.059858 9.373585 9.231175 28 C 8.669917 9.021848 9.011145 9.236471 9.178257 29 C 7.809821 8.134490 7.976038 8.089109 8.044968 30 C 6.494094 6.916453 6.853570 6.941276 6.801735 31 C 10.038470 10.319825 10.226132 10.455877 10.464143 32 H 5.612708 6.269265 6.959905 6.533138 5.690495 33 H 5.522182 6.127744 6.006439 4.885321 3.868632 34 H 1.082889 2.109502 3.402441 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381287 4.359026 3.684825 2.728061 37 H 5.538022 6.326389 7.149641 7.561293 7.141939 38 H 7.236446 7.864309 8.396424 8.771395 8.475781 39 H 9.260454 9.713304 10.000785 10.371231 10.228804 40 H 8.305107 8.541702 8.202168 8.234306 8.265158 41 H 5.936173 6.332421 6.118637 6.072598 5.934879 42 H 4.305813 5.242898 5.254457 4.231881 2.933981 43 H 4.676037 5.872257 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097036 4.721659 3.024829 2.507393 1.400824 27 C 7.281680 5.973542 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209433 4.268416 2.793508 29 C 6.486406 5.516677 4.953250 3.764002 2.421447 30 C 5.125054 4.130576 3.771792 2.484877 1.400292 31 C 8.829908 7.726985 6.623699 5.706800 4.231904 32 H 6.320219 7.339355 9.052712 9.475913 10.908691 33 H 4.999405 6.450242 8.783482 8.595313 9.769733 34 H 2.968771 3.076151 4.279148 4.701668 6.052655 35 H 4.842932 5.244574 6.654004 6.264944 6.981829 36 H 1.085542 2.129428 4.483871 3.906919 4.937877 37 H 4.931125 3.482382 1.080023 2.211394 2.944257 38 H 6.291934 4.839900 2.725373 2.734147 2.161375 39 H 8.227247 6.869130 5.071574 4.655329 3.406622 40 H 6.949360 6.155324 5.896414 4.634550 3.406265 41 H 4.466913 3.730110 4.035694 2.673466 2.145541 42 H 2.752522 4.145136 6.480886 6.199317 7.341429 43 H 3.077336 4.102061 6.081191 6.113107 7.381802 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407872 1.399768 0.000000 29 C 2.788555 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408756 1.386849 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724330 32 H 11.926386 13.249437 13.639025 12.769217 11.391951 33 H 11.047024 12.169975 12.157115 11.016441 9.767263 34 H 6.985945 8.266516 8.714476 7.997223 6.665137 35 H 8.114347 8.972828 8.842764 7.825087 6.828474 36 H 6.256497 7.319968 7.303548 6.217656 4.927882 37 H 2.914789 4.248418 5.283673 5.309353 4.310940 38 H 1.084729 2.133974 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599626 9.713056 9.737729 8.653299 7.387254 43 H 8.470766 9.682917 9.934987 9.031881 7.721369 31 32 33 34 35 31 C 0.000000 32 H 15.054177 0.000000 33 H 13.448192 4.165531 0.000000 34 H 10.112840 5.561696 6.092767 0.000000 35 H 9.972565 8.003782 6.997636 4.185578 0.000000 36 H 8.622636 6.889620 4.865454 3.979352 5.083128 37 H 6.626406 9.743005 9.761306 4.968418 7.445106 38 H 4.587856 11.772498 11.255821 6.877728 8.490587 39 H 2.672165 14.060656 13.148290 9.052551 9.897662 40 H 2.673249 13.250261 11.202917 8.612498 7.985672 41 H 4.602989 10.766425 8.885852 6.258071 6.131425 42 H 11.045231 5.193492 2.568673 4.792612 6.215870 43 H 11.294524 4.798117 3.534780 4.763702 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605912 2.255498 0.000000 39 H 8.319492 4.703003 2.462461 0.000000 40 H 6.540980 6.331143 4.957396 4.298186 0.000000 41 H 4.124308 4.781615 4.293615 4.957497 2.485961 42 H 2.492204 7.489580 8.827457 10.680038 8.921680 43 H 3.227045 6.963877 8.499345 10.550180 9.473353 41 42 43 41 H 0.000000 42 H 6.571547 0.000000 43 H 7.097883 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050655315 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000052 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2101 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2767 1241. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001597 -0.000000208 -0.000000025 2 9 -0.000000481 -0.000001950 0.000000423 3 9 -0.000001637 0.000001308 -0.000000039 4 8 0.000000978 0.000000746 -0.000000085 5 1 0.000001160 0.000000961 -0.000000403 6 7 -0.000000648 0.000002463 -0.000000323 7 7 0.000000677 0.000001918 -0.000000452 8 7 -0.000000172 0.000002164 -0.000000358 9 7 0.000000350 -0.000000208 -0.000000087 10 7 -0.000000221 -0.000002257 0.000000314 11 6 0.000000118 0.000001815 -0.000000429 12 6 -0.000000672 0.000002633 -0.000000143 13 6 0.000000061 0.000001989 -0.000000474 14 6 0.000000313 0.000001055 -0.000000294 15 6 -0.000000513 0.000000205 0.000000008 16 6 -0.000000315 -0.000000584 0.000000095 17 6 -0.000000972 -0.000001109 0.000000267 18 6 -0.000001757 -0.000001254 0.000000414 19 6 -0.000002070 -0.000000173 0.000000231 20 6 -0.000001497 0.000000653 -0.000000002 21 6 -0.000000186 0.000000548 0.000000057 22 6 0.000000496 0.000000025 -0.000000228 23 6 0.000001563 -0.000000977 0.000000008 24 6 0.000000686 -0.000000909 0.000000095 25 6 0.000000624 -0.000001117 0.000000140 26 6 0.000001221 -0.000001503 0.000000298 27 6 0.000001153 -0.000001703 0.000000224 28 6 0.000000168 -0.000001698 0.000000191 29 6 -0.000000572 -0.000001321 0.000000329 30 6 -0.000000270 -0.000000775 0.000000297 31 6 0.000000047 -0.000002109 0.000000310 32 1 0.000000611 0.000001873 -0.000000438 33 1 -0.000001349 0.000002909 -0.000000376 34 1 0.000000488 -0.000000779 0.000000095 35 1 -0.000002203 -0.000001567 0.000000499 36 1 -0.000000506 0.000001111 -0.000000116 37 1 0.000002158 -0.000001370 0.000000036 38 1 0.000001973 -0.000001740 0.000000094 39 1 0.000001608 -0.000002233 0.000000200 40 1 -0.000001165 -0.000001073 0.000000267 41 1 -0.000000768 -0.000000484 0.000000122 42 1 -0.000000604 0.000002298 -0.000000310 43 1 0.000000528 0.000002427 -0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002909 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 0.000000243 RMS 0.000000067 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 40 DE= 3.18D-11 DEPred=-1.66D-11 R=-1.92D+00 Trust test=-1.92D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00106 0.00233 0.00365 0.01053 0.01142 Eigenvalues --- 0.01316 0.01505 0.01585 0.01731 0.01796 Eigenvalues --- 0.01837 0.01891 0.01917 0.02045 0.02088 Eigenvalues --- 0.02102 0.02145 0.02152 0.02184 0.02192 Eigenvalues --- 0.02205 0.02216 0.02243 0.02369 0.02403 Eigenvalues --- 0.02500 0.02517 0.02557 0.02601 0.02642 Eigenvalues --- 0.03092 0.03371 0.04661 0.05381 0.05710 Eigenvalues --- 0.05855 0.06066 0.06456 0.07331 0.07572 Eigenvalues --- 0.08288 0.09148 0.09329 0.10571 0.12547 Eigenvalues --- 0.13137 0.14274 0.15807 0.15900 0.15990 Eigenvalues --- 0.15994 0.16002 0.16007 0.16060 0.16101 Eigenvalues --- 0.16624 0.17098 0.17774 0.20581 0.21471 Eigenvalues --- 0.21992 0.22240 0.22876 0.22922 0.23707 Eigenvalues --- 0.23778 0.24105 0.24276 0.24634 0.24987 Eigenvalues --- 0.25002 0.25286 0.26019 0.26410 0.28306 Eigenvalues --- 0.29493 0.29927 0.30952 0.31606 0.32947 Eigenvalues --- 0.33234 0.33669 0.34364 0.34614 0.34958 Eigenvalues --- 0.35031 0.35177 0.35252 0.35304 0.35399 Eigenvalues --- 0.35433 0.35484 0.35566 0.35677 0.35898 Eigenvalues --- 0.36001 0.36178 0.37331 0.40076 0.42019 Eigenvalues --- 0.42502 0.44130 0.45766 0.45880 0.46411 Eigenvalues --- 0.46929 0.47811 0.48362 0.49034 0.49497 Eigenvalues --- 0.50656 0.51062 0.52161 0.52605 0.53811 Eigenvalues --- 0.54760 0.55553 0.56944 0.58775 0.61431 Eigenvalues --- 0.64825 0.68134 1.29898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-7.78368513D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35957 0.64043 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 2.45654 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D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 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 0.000023 0.000004 NO Predicted change in Energy=-3.329335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584632 5.330258 7.265212 2 9 0 -1.125417 7.963654 3.821208 3 9 0 3.877708 9.621054 3.833788 4 8 0 3.100391 5.639145 4.899515 5 1 0 3.273681 5.388919 3.970153 6 7 0 5.295557 7.402834 0.961021 7 7 0 4.412879 6.002098 2.487235 8 7 0 4.967168 7.072499 3.096493 9 7 0 2.037914 7.548861 8.475191 10 7 0 -0.336798 9.378613 15.477744 11 6 0 4.632033 6.248132 1.207810 12 6 0 5.484374 7.896147 2.171186 13 6 0 4.926706 7.188460 4.545416 14 6 0 3.519862 6.944323 5.056013 15 6 0 2.407637 8.020045 4.911256 16 6 0 1.048159 7.531975 4.566379 17 6 0 0.103980 8.391338 4.139977 18 6 0 0.340272 9.823155 4.264330 19 6 0 1.629382 10.191003 4.202185 20 6 0 2.656458 9.360463 4.347689 21 6 0 3.044770 7.597288 6.287411 22 6 0 2.261845 6.935268 7.351265 23 6 0 0.958174 5.544110 8.847038 24 6 0 1.299529 6.773128 9.341385 25 6 0 0.947520 7.316333 10.666805 26 6 0 0.338378 6.517514 11.643094 27 6 0 0.004355 7.043568 12.880749 28 6 0 0.282823 8.386620 13.160065 29 6 0 0.896369 9.193147 12.195974 30 6 0 1.224986 8.657224 10.959791 31 6 0 -0.060409 8.936577 14.444092 32 1 0 4.301034 5.570791 0.434181 33 1 0 5.970541 8.826990 2.424549 34 1 0 0.817722 6.479346 4.673700 35 1 0 -0.478044 10.458566 4.597182 36 1 0 3.667894 8.390615 6.688349 37 1 0 0.377303 4.763378 9.315541 38 1 0 0.129646 5.472143 11.442425 39 1 0 -0.466112 6.422500 13.634595 40 1 0 1.110319 10.232228 12.420001 41 1 0 1.700205 9.271566 10.204337 42 1 0 5.298538 8.173787 4.816164 43 1 0 5.571036 6.420339 4.982506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112759 0.000000 3 F 5.953470 5.270521 0.000000 4 O 2.826563 4.942018 4.194710 0.000000 5 H 3.703207 5.099364 4.277196 0.977934 0.000000 6 N 7.603247 7.051531 3.896612 4.841600 4.147133 7 N 5.592800 6.024941 3.898263 2.770100 1.967945 8 N 5.644039 6.199917 2.868041 2.964835 2.542759 9 N 2.567434 5.642542 5.405686 4.190624 5.146633 10 N 9.355574 11.768554 12.385579 11.734429 12.703459 11 C 6.842606 6.551419 4.340665 4.042954 3.195920 12 C 6.909477 6.812964 2.884601 4.268631 3.796003 13 C 4.692512 6.144396 2.743050 2.420989 2.510331 14 C 3.351250 4.913491 2.964250 1.379832 1.912845 15 C 3.667888 3.697818 2.425958 2.479664 2.925496 16 C 3.524069 2.337960 3.592671 2.811662 3.146605 17 C 4.618402 1.340128 3.980826 4.138834 4.369252 18 C 5.544352 2.408805 3.569267 5.052490 5.324835 19 C 5.745518 3.563025 2.348516 4.834206 5.081098 20 C 5.089529 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858687 3.287808 2.400765 3.209202 22 C 1.744156 4.999243 4.711380 2.897269 3.853170 23 C 1.714746 5.954369 7.090686 4.492333 5.400894 24 C 2.544337 6.145736 6.715007 4.925366 5.887566 25 C 3.990143 7.181803 7.783821 6.380396 7.346502 26 C 4.704103 8.088011 9.118338 7.340035 8.292391 27 C 6.080046 9.175959 10.173190 8.675133 9.634577 28 C 6.766487 9.453903 10.071071 9.150082 10.118593 29 C 6.301431 8.702642 8.888061 8.409931 9.369518 30 C 4.984774 7.547503 7.664583 7.025161 7.983358 31 C 8.200489 10.720377 11.338246 10.581241 11.550126 32 H 7.355249 6.829650 5.304825 4.624438 3.686683 33 H 7.409140 7.283449 2.645079 4.952330 4.634898 34 H 2.936748 2.589537 4.465344 2.442849 2.777723 35 H 6.137798 2.691805 4.500753 6.010277 6.337975 36 H 3.746804 5.601663 3.115529 3.330551 4.068681 37 H 2.445986 6.533578 8.117849 5.261508 6.111749 38 H 4.425633 8.115773 9.442076 7.187690 8.107202 39 H 6.779940 9.955522 11.187285 9.467588 10.414210 40 H 7.129245 9.169743 9.041849 9.034075 9.976858 41 H 4.917898 7.102049 6.741480 6.579980 7.511046 42 H 5.279829 6.503944 2.253531 3.356069 3.545598 43 H 4.721275 6.969428 3.798880 2.592535 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624843 6.143113 0.000000 10 N 15.695936 14.237753 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825354 15.431144 12 C 1.320421 2.198957 1.342420 7.192995 14.599598 13 C 3.609695 2.430552 1.454119 4.890617 12.329520 14 C 4.486902 2.878175 2.439436 3.775236 11.375943 15 C 4.932077 3.737510 3.277561 3.613910 11.001287 16 C 5.572762 4.240838 4.210738 4.032210 11.152851 17 C 6.167282 5.196791 5.145755 4.821198 11.389204 18 C 6.428426 5.860433 5.508005 5.077967 11.242629 19 C 5.632040 5.313740 4.699834 5.040475 11.474497 20 C 4.718758 4.221957 3.484200 4.549810 11.525539 21 C 5.785697 4.342544 3.762044 2.408835 9.953409 22 C 7.089234 5.399679 5.043876 1.299943 8.874827 23 C 9.190049 7.252022 7.174731 2.307193 7.768310 24 C 9.305658 7.567483 7.248440 1.377413 6.864476 25 C 10.635561 8.980050 8.574768 2.458903 5.389583 26 C 11.809492 10.034788 9.735405 3.740015 4.831800 27 C 13.046295 11.337763 10.970962 4.878486 3.509018 28 C 13.225431 11.689851 11.177902 5.072498 2.596077 29 C 12.197632 10.807786 10.191619 4.225047 3.510715 30 C 10.868231 9.433799 8.851370 2.839465 4.834405 31 C 14.588761 13.099156 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196228 33 H 2.150754 3.226493 2.129907 7.328672 14.507678 34 H 5.889637 4.234802 4.478540 4.133288 11.245713 35 H 7.476205 6.945007 6.585428 5.462178 10.934939 36 H 6.035503 4.889722 4.040665 2.560895 9.709128 37 H 10.047585 8.027831 8.066937 3.350035 7.731952 38 H 11.843734 9.940944 9.778412 4.093742 5.635768 39 H 13.956267 12.175587 11.874116 5.844510 3.486047 40 H 12.523175 11.289851 10.572936 4.860290 3.488925 41 H 10.092453 8.809182 8.125909 2.464083 5.654173 42 H 3.931476 3.305228 2.068794 4.940716 12.119320 43 H 4.148919 2.782558 2.084950 5.094640 12.401771 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617666 1.516418 0.000000 15 C 4.669382 4.121850 2.677887 1.554084 0.000000 16 C 5.076651 5.054659 3.893786 2.587352 1.485036 17 C 5.804670 5.750652 4.986981 3.821155 2.457553 18 C 6.367285 5.878469 5.296792 4.361677 2.818460 19 C 5.790373 4.924661 4.472741 3.852774 2.412782 20 C 4.842349 3.857265 3.148130 2.661752 1.475208 21 C 5.490170 4.794194 2.596800 1.472554 1.574314 22 C 6.620573 6.175856 3.877935 2.617416 2.674256 23 C 8.505920 8.401521 6.079234 4.784841 4.870480 24 C 8.805467 8.377700 6.027456 4.829451 4.733788 25 C 10.207315 9.648563 7.302169 6.183552 5.979423 26 C 11.287302 10.867334 8.478205 7.327594 7.201186 27 C 12.581956 12.060358 9.681338 8.578760 8.381056 28 C 12.897486 12.167669 9.859686 8.845015 8.525964 29 C 11.973639 11.100827 8.876566 7.932147 7.531747 30 C 10.607207 9.795979 7.550113 6.561637 6.195921 31 C 14.298458 13.507455 11.221008 10.243214 9.889704 32 H 1.080210 3.134448 4.462126 4.884481 5.443161 33 H 3.150011 1.080287 2.876186 4.058925 4.419181 34 H 5.158955 5.481564 4.171697 2.768380 2.226661 35 H 7.438312 6.928339 6.317246 5.342629 3.791066 36 H 5.962894 4.893758 2.760788 2.185908 2.209894 37 H 9.275911 9.324067 7.023688 5.725013 5.841735 38 H 11.208077 10.977467 8.574746 7.378830 7.371379 39 H 13.433037 12.999603 10.596337 9.473772 9.322405 40 H 12.409219 11.385422 9.264903 8.416919 7.934610 41 H 9.933492 8.985724 6.839081 5.935693 5.484840 42 H 4.143983 2.665994 1.087397 2.175499 2.896547 43 H 3.893548 3.176325 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636792 3.726960 4.044954 3.616469 2.649924 22 C 3.095915 4.133872 4.643437 4.573459 3.880562 23 C 4.720567 5.567116 6.300257 6.604452 6.139451 24 C 4.841459 5.576970 5.999944 6.180780 5.785548 25 C 6.105066 6.668334 6.902506 7.107740 6.857855 26 C 7.184207 7.737114 8.085384 8.398115 8.165709 27 C 8.393856 8.844631 9.059890 9.373608 9.231185 28 C 8.669925 9.021862 9.011162 9.236483 9.178262 29 C 7.809818 8.134486 7.976034 8.089108 8.044966 30 C 6.494088 6.916445 6.853562 6.941271 6.801732 31 C 10.038478 10.319840 10.226149 10.455890 10.464149 32 H 5.612709 6.269264 6.959905 6.533142 5.690500 33 H 5.522168 6.127726 6.006420 4.885303 3.868618 34 H 1.082889 2.109503 3.402440 3.828514 3.433376 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381288 4.359026 3.684825 2.728058 37 H 5.538026 6.326394 7.149647 7.561298 7.141940 38 H 7.236477 7.864357 8.396470 8.771426 8.475795 39 H 9.260481 9.713347 10.000829 10.371261 10.228818 40 H 8.305096 8.541685 8.202151 8.234295 8.265153 41 H 5.936153 6.332393 6.118607 6.072578 5.934867 42 H 4.305814 5.242899 5.254459 4.231883 2.933983 43 H 4.676036 5.872256 6.281387 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097033 4.721657 3.024830 2.507392 1.400824 27 C 7.281678 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209431 4.268415 2.793507 29 C 6.486409 5.516679 4.953248 3.764001 2.421446 30 C 5.125058 4.130578 3.771790 2.484877 1.400292 31 C 8.829908 7.726985 6.623697 5.706800 4.231903 32 H 6.320221 7.339355 9.052711 9.475913 10.908693 33 H 4.999401 6.450238 8.783478 8.595308 9.769729 34 H 2.968771 3.076153 4.279152 4.701674 6.052662 35 H 4.842934 5.244579 6.654012 6.264957 6.981847 36 H 1.085542 2.129428 4.483872 3.906919 4.937876 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291928 4.839897 2.725376 2.734146 2.161375 39 H 8.227244 6.869128 5.071575 4.655329 3.406622 40 H 6.949365 6.155327 5.896411 4.634550 3.406265 41 H 4.466920 3.730114 4.035691 2.673466 2.145541 42 H 2.752524 4.145138 6.480887 6.199318 7.341429 43 H 3.077337 4.102062 6.081190 6.113105 7.381799 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724330 32 H 11.926385 13.249437 13.639026 12.769220 11.391954 33 H 11.047014 12.169966 12.157112 11.016443 9.767265 34 H 6.985964 8.266533 8.714483 7.997219 6.665131 35 H 8.114390 8.972870 8.842785 7.825084 6.828466 36 H 6.256491 7.319963 7.303549 6.217663 4.927889 37 H 2.914792 4.248419 5.283670 5.309348 4.310935 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392550 3.873379 3.395354 2.149167 1.083494 42 H 8.599616 9.713048 9.737730 8.653310 7.387266 43 H 8.470749 9.682902 9.934985 9.031892 7.721382 31 32 33 34 35 31 C 0.000000 32 H 15.054179 0.000000 33 H 13.448189 4.165531 0.000000 34 H 10.112847 5.561696 6.092755 0.000000 35 H 9.972588 8.003782 6.997616 4.185578 0.000000 36 H 8.622637 6.889622 4.865450 3.979352 5.083130 37 H 6.626403 9.743005 9.761303 4.968421 7.445113 38 H 4.587856 11.772496 11.255805 6.877758 8.490645 39 H 2.672165 14.060655 13.148278 9.052575 9.897718 40 H 2.673249 13.250266 11.202924 8.612486 7.985651 41 H 4.602988 10.766429 8.885861 6.258052 6.131388 42 H 11.045233 5.193493 2.568674 4.792613 6.215872 43 H 11.294522 4.798114 3.534786 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605900 2.255508 0.000000 39 H 8.319484 4.703005 2.462461 0.000000 40 H 6.540991 6.331137 4.957396 4.298186 0.000000 41 H 4.124323 4.781609 4.293615 4.957497 2.485961 42 H 2.492206 7.489582 8.827438 10.680025 8.921698 43 H 3.227048 6.963877 8.499315 10.550157 9.473374 41 42 43 41 H 0.000000 42 H 6.571570 0.000000 43 H 7.097911 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049630983 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000036 0.000027 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2128 1821. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2278. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3134 1137. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001558 -0.000000475 -0.000000105 2 9 -0.000000584 -0.000001978 0.000000423 3 9 -0.000001684 0.000001398 -0.000000100 4 8 0.000001115 0.000000776 -0.000000251 5 1 0.000001131 0.000000952 -0.000000283 6 7 -0.000000563 0.000002452 -0.000000220 7 7 0.000000425 0.000001680 -0.000000360 8 7 -0.000000020 0.000002186 -0.000000290 9 7 0.000000181 -0.000000224 -0.000000046 10 7 -0.000000207 -0.000002254 0.000000449 11 6 0.000000317 0.000002202 -0.000000484 12 6 -0.000000752 0.000002567 -0.000000591 13 6 -0.000000022 0.000002003 -0.000000279 14 6 0.000000158 0.000000907 -0.000000192 15 6 -0.000000532 0.000000364 0.000000099 16 6 -0.000000211 -0.000000591 0.000000105 17 6 -0.000000842 -0.000001200 0.000000279 18 6 -0.000001873 -0.000000994 0.000000392 19 6 -0.000002160 -0.000000122 0.000000244 20 6 -0.000001427 0.000000410 0.000000077 21 6 -0.000000065 0.000000661 -0.000000215 22 6 0.000000491 0.000000110 0.000000070 23 6 0.000001569 -0.000001025 0.000000004 24 6 0.000000925 -0.000000630 -0.000000056 25 6 0.000000615 -0.000001060 0.000000124 26 6 0.000001191 -0.000001568 0.000000234 27 6 0.000001052 -0.000001629 0.000000263 28 6 0.000000163 -0.000001589 0.000000447 29 6 -0.000000533 -0.000001359 0.000000444 30 6 -0.000000216 -0.000000825 0.000000249 31 6 0.000000058 -0.000002180 -0.000000086 32 1 0.000000589 0.000001868 -0.000000342 33 1 -0.000001342 0.000002833 -0.000000334 34 1 0.000000475 -0.000000737 0.000000084 35 1 -0.000002150 -0.000001649 0.000000472 36 1 -0.000000572 0.000001000 -0.000000108 37 1 0.000002165 -0.000001372 0.000000012 38 1 0.000001907 -0.000001675 0.000000062 39 1 0.000001544 -0.000002199 0.000000158 40 1 -0.000001101 -0.000001148 0.000000282 41 1 -0.000000709 -0.000000563 0.000000173 42 1 -0.000000633 0.000002263 -0.000000328 43 1 0.000000570 0.000002411 -0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002833 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 0.000000441 RMS 0.000000063 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 41 DE= -3.77D-11 DEPred=-3.33D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00192 0.00225 0.00366 0.01069 0.01110 Eigenvalues --- 0.01302 0.01525 0.01580 0.01711 0.01795 Eigenvalues --- 0.01837 0.01890 0.01916 0.02040 0.02087 Eigenvalues --- 0.02102 0.02146 0.02153 0.02185 0.02192 Eigenvalues --- 0.02205 0.02216 0.02245 0.02369 0.02411 Eigenvalues --- 0.02493 0.02512 0.02553 0.02601 0.02645 Eigenvalues --- 0.03105 0.03332 0.04694 0.05339 0.05687 Eigenvalues --- 0.05874 0.05980 0.06455 0.07351 0.07497 Eigenvalues --- 0.08262 0.09113 0.09294 0.10354 0.12497 Eigenvalues --- 0.13079 0.13881 0.15801 0.15890 0.15990 Eigenvalues --- 0.15993 0.16002 0.16007 0.16063 0.16110 Eigenvalues --- 0.16631 0.17016 0.17766 0.20586 0.21305 Eigenvalues --- 0.21986 0.22194 0.22874 0.22965 0.23703 Eigenvalues --- 0.23771 0.24117 0.24296 0.24619 0.24948 Eigenvalues --- 0.25005 0.25266 0.26005 0.26423 0.28276 Eigenvalues --- 0.29408 0.29892 0.30905 0.31494 0.32828 Eigenvalues --- 0.33224 0.33529 0.34368 0.34613 0.34956 Eigenvalues --- 0.35031 0.35184 0.35244 0.35305 0.35397 Eigenvalues --- 0.35431 0.35481 0.35570 0.35681 0.35898 Eigenvalues --- 0.35998 0.36173 0.37169 0.40257 0.42087 Eigenvalues --- 0.42498 0.43922 0.45762 0.46015 0.46381 Eigenvalues --- 0.47026 0.47796 0.48311 0.48900 0.49656 Eigenvalues --- 0.50458 0.50967 0.52112 0.52621 0.53704 Eigenvalues --- 0.54708 0.55484 0.56957 0.58778 0.61260 Eigenvalues --- 0.64828 0.67952 1.29889 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-7.61546429D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49671 0.50329 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001223 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 -0.00000 0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 -0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 -0.00000 0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 -0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 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-0.00000 -0.00000 0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.681669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584644 5.330252 7.265216 2 9 0 -1.125419 7.963644 3.821219 3 9 0 3.877702 9.621054 3.833784 4 8 0 3.100397 5.639143 4.899515 5 1 0 3.273684 5.388920 3.970152 6 7 0 5.295554 7.402839 0.961017 7 7 0 4.412874 6.002104 2.487232 8 7 0 4.967167 7.072503 3.096490 9 7 0 2.037918 7.548860 8.475191 10 7 0 -0.336808 9.378620 15.477737 11 6 0 4.632027 6.248139 1.207806 12 6 0 5.484375 7.896151 2.171183 13 6 0 4.926707 7.188463 4.545413 14 6 0 3.519865 6.944322 5.056013 15 6 0 2.407638 8.020043 4.911258 16 6 0 1.048160 7.531970 4.566384 17 6 0 0.103978 8.391330 4.139985 18 6 0 0.340267 9.823147 4.264338 19 6 0 1.629376 10.190998 4.202190 20 6 0 2.656455 9.360461 4.347690 21 6 0 3.044774 7.597286 6.287412 22 6 0 2.261852 6.935264 7.351267 23 6 0 0.958184 5.544105 8.847041 24 6 0 1.299534 6.773125 9.341386 25 6 0 0.947522 7.316333 10.666805 26 6 0 0.338360 6.517520 11.643087 27 6 0 0.004334 7.043577 12.880740 28 6 0 0.282819 8.386624 13.160061 29 6 0 0.896385 9.193144 12.195977 30 6 0 1.225005 8.657219 10.959796 31 6 0 -0.060416 8.936583 14.444086 32 1 0 4.301026 5.570800 0.434177 33 1 0 5.970545 8.826992 2.424547 34 1 0 0.817725 6.479340 4.673706 35 1 0 -0.478050 10.458558 4.597192 36 1 0 3.667898 8.390614 6.688349 37 1 0 0.377316 4.763372 9.315545 38 1 0 0.129612 5.472154 11.442413 39 1 0 -0.466149 6.422514 13.634580 40 1 0 1.110348 10.232221 12.420008 41 1 0 1.700238 9.271556 10.204347 42 1 0 5.298537 8.173791 4.816161 43 1 0 5.571040 6.420344 4.982502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112759 0.000000 3 F 5.953471 5.270520 0.000000 4 O 2.826564 4.942019 4.194711 0.000000 5 H 3.703207 5.099362 4.277195 0.977934 0.000000 6 N 7.603249 7.051536 3.896610 4.841601 4.147134 7 N 5.592800 6.024937 3.898258 2.770099 1.967944 8 N 5.644039 6.199917 2.868039 2.964836 2.542760 9 N 2.567434 5.642535 5.405687 4.190625 5.146633 10 N 9.355574 11.768537 12.385577 11.734430 12.703459 11 C 6.842607 6.551418 4.340659 4.042954 3.195921 12 C 6.909479 6.812969 2.884602 4.268633 3.796005 13 C 4.692512 6.144396 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964251 1.379832 1.912845 15 C 3.667889 3.697818 2.425959 2.479664 2.925495 16 C 3.524070 2.337960 3.592671 2.811663 3.146603 17 C 4.618402 1.340128 3.980826 4.138834 4.369250 18 C 5.544353 2.408805 3.569267 5.052491 5.324834 19 C 5.745518 3.563024 2.348516 4.834206 5.081097 20 C 5.089530 4.065813 1.350353 3.788113 4.036910 21 C 2.868366 4.858687 3.287810 2.400765 3.209201 22 C 1.744156 4.999241 4.711382 2.897270 3.853170 23 C 1.714746 5.954364 7.090687 4.492334 5.400895 24 C 2.544337 6.145728 6.715008 4.925367 5.887567 25 C 3.990144 7.181792 7.783821 6.380397 7.346503 26 C 4.704103 8.087987 9.118337 7.340038 8.292394 27 C 6.080047 9.175935 10.173189 8.675136 9.634579 28 C 6.766488 9.453889 10.071070 9.150083 10.118593 29 C 6.301431 8.702639 8.888061 8.409931 9.369518 30 C 4.984774 7.547504 7.664583 7.025161 7.983357 31 C 8.200489 10.720361 11.338244 10.581242 11.550127 32 H 7.355249 6.829646 5.304817 4.624438 3.686683 33 H 7.409142 7.283459 2.645085 4.952332 4.634900 34 H 2.936748 2.589537 4.465344 2.442849 2.777721 35 H 6.137798 2.691805 4.500753 6.010277 6.337974 36 H 3.746803 5.601662 3.115533 3.330551 4.068681 37 H 2.445986 6.533573 8.117850 5.261509 6.111750 38 H 4.425634 8.115740 9.442076 7.187696 8.107207 39 H 6.779941 9.955490 11.187284 9.467592 10.414214 40 H 7.129245 9.169747 9.041848 9.034073 9.976856 41 H 4.917899 7.102062 6.741481 6.579978 7.511044 42 H 5.279828 6.503944 2.253532 3.356069 3.545598 43 H 4.721275 6.969428 3.798881 2.592535 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624842 6.143114 0.000000 10 N 15.695935 14.237752 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431143 12 C 1.320421 2.198957 1.342420 7.192996 14.599598 13 C 3.609695 2.430552 1.454119 4.890618 12.329521 14 C 4.486903 2.878173 2.439436 3.775237 11.375943 15 C 4.932079 3.737506 3.277561 3.613907 11.001282 16 C 5.572764 4.240834 4.210739 4.032205 11.152842 17 C 6.167286 5.196786 5.145755 4.821192 11.389190 18 C 6.428428 5.860428 5.508005 5.077961 11.242613 19 C 5.632041 5.313735 4.699833 5.040470 11.474485 20 C 4.718758 4.221952 3.484199 4.549808 11.525533 21 C 5.785697 4.342542 3.762044 2.408835 9.953408 22 C 7.089235 5.399678 5.043877 1.299943 8.874826 23 C 9.190051 7.252022 7.174732 2.307193 7.768310 24 C 9.305659 7.567483 7.248440 1.377413 6.864476 25 C 10.635562 8.980049 8.574769 2.458903 5.389583 26 C 11.809495 10.034790 9.735409 3.740016 4.831799 27 C 13.046297 11.337765 10.970966 4.878487 3.509017 28 C 13.225431 11.689850 11.177902 5.072497 2.596077 29 C 12.197631 10.807783 10.191617 4.225046 3.510715 30 C 10.868230 9.433796 8.851367 2.839463 4.834405 31 C 14.588760 13.099155 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584421 16.196225 33 H 2.150754 3.226493 2.129907 7.328675 14.507680 34 H 5.889640 4.234799 4.478541 4.133284 11.245705 35 H 7.476208 6.945002 6.585428 5.462171 10.934920 36 H 6.035503 4.889720 4.040665 2.560896 9.709128 37 H 10.047586 8.027830 8.066937 3.350035 7.731953 38 H 11.843739 9.940949 9.778420 4.093745 5.635767 39 H 13.956270 12.175591 11.874122 5.844511 3.486047 40 H 12.523172 11.289846 10.572931 4.860288 3.488925 41 H 10.092450 8.809176 8.125903 2.464080 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119321 43 H 4.148919 2.782561 2.084950 5.094642 12.401775 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617668 1.516418 0.000000 15 C 4.669379 4.121853 2.677887 1.554084 0.000000 16 C 5.076650 5.054663 3.893786 2.587352 1.485037 17 C 5.804668 5.750657 4.986981 3.821155 2.457553 18 C 6.367282 5.878474 5.296792 4.361677 2.818460 19 C 5.790370 4.924665 4.472741 3.852774 2.412782 20 C 4.842345 3.857268 3.148129 2.661753 1.475209 21 C 5.490169 4.794195 2.596800 1.472554 1.574314 22 C 6.620572 6.175858 3.877935 2.617416 2.674255 23 C 8.505921 8.401523 6.079234 4.784841 4.870479 24 C 8.805466 8.377702 6.027458 4.829451 4.733786 25 C 10.207314 9.648565 7.302171 6.183553 5.979420 26 C 11.287304 10.867339 8.478212 7.327597 7.201181 27 C 12.581957 12.060362 9.681344 8.578762 8.381050 28 C 12.897485 12.167670 9.859688 8.845016 8.525960 29 C 11.973636 11.100825 8.876563 7.932145 7.531745 30 C 10.607204 9.795978 7.550110 6.561635 6.195920 31 C 14.298456 13.507455 11.221010 10.243214 9.889699 32 H 1.080210 3.134448 4.462126 4.884480 5.443157 33 H 3.150011 1.080287 2.876186 4.058928 4.419186 34 H 5.158955 5.481569 4.171697 2.768380 2.226661 35 H 7.438309 6.928344 6.317246 5.342629 3.791066 36 H 5.962893 4.893758 2.760787 2.185908 2.209894 37 H 9.275912 9.324069 7.023688 5.725013 5.841734 38 H 11.208081 10.977475 8.574757 7.378835 7.371372 39 H 13.433039 12.999608 10.596346 9.473775 9.322398 40 H 12.409215 11.385418 9.264897 8.416916 7.934609 41 H 9.933488 8.985719 6.839073 5.935689 5.484842 42 H 4.143982 2.665994 1.087397 2.175499 2.896546 43 H 3.893549 3.176323 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726960 4.044953 3.616468 2.649924 22 C 3.095913 4.133870 4.643435 4.573457 3.880562 23 C 4.720564 5.567111 6.300253 6.604449 6.139451 24 C 4.841454 5.576963 5.999937 6.180775 5.785546 25 C 6.105060 6.668325 6.902497 7.107733 6.857851 26 C 7.184194 7.737095 8.085364 8.398101 8.165702 27 C 8.393844 8.844612 9.059870 9.373593 9.231178 28 C 8.669917 9.021850 9.011148 9.236473 9.178257 29 C 7.809816 8.134483 7.976031 8.089105 8.044964 30 C 6.494088 6.916446 6.853562 6.941270 6.801731 31 C 10.038470 10.319827 10.226134 10.455878 10.464143 32 H 5.612705 6.269260 6.959900 6.533136 5.690494 33 H 5.522176 6.127735 6.006429 4.885312 3.868625 34 H 1.082889 2.109502 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381288 4.359026 3.684826 2.728059 37 H 5.538023 6.326391 7.149643 7.561295 7.141939 38 H 7.236460 7.864331 8.396445 8.771409 8.475787 39 H 9.260465 9.713322 10.000803 10.371243 10.228809 40 H 8.305097 8.541689 8.202154 8.234296 8.265152 41 H 5.936160 6.332403 6.118618 6.072585 5.934871 42 H 4.305813 5.242898 5.254458 4.231882 2.933982 43 H 4.676036 5.872256 6.281387 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097035 4.721658 3.024830 2.507393 1.400824 27 C 7.281679 5.973541 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209432 4.268415 2.793507 29 C 6.486408 5.516678 4.953249 3.764002 2.421446 30 C 5.125056 4.130577 3.771791 2.484877 1.400292 31 C 8.829907 7.726985 6.623698 5.706800 4.231903 32 H 6.320219 7.339354 9.052711 9.475912 10.908691 33 H 4.999403 6.450240 8.783481 8.595311 9.769732 34 H 2.968771 3.076151 4.279149 4.701669 6.052656 35 H 4.842933 5.244576 6.654008 6.264949 6.981835 36 H 1.085542 2.129428 4.483872 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944257 38 H 6.291931 4.839899 2.725375 2.734147 2.161375 39 H 8.227245 6.869129 5.071574 4.655329 3.406622 40 H 6.949362 6.155325 5.896413 4.634550 3.406265 41 H 4.466916 3.730112 4.035693 2.673466 2.145541 42 H 2.752523 4.145137 6.480887 6.199319 7.341430 43 H 3.077337 4.102062 6.081192 6.113108 7.381803 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249436 13.639024 12.769216 11.391951 33 H 11.047020 12.169972 12.157114 11.016443 9.767265 34 H 6.985952 8.266522 8.714476 7.997218 6.665131 35 H 8.114365 8.972845 8.842768 7.825080 6.828465 36 H 6.256495 7.319966 7.303549 6.217660 4.927886 37 H 2.914791 4.248419 5.283672 5.309350 4.310938 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599623 9.713053 9.737731 8.653306 7.387261 43 H 8.470761 9.682913 9.934990 9.031890 7.721379 31 32 33 34 35 31 C 0.000000 32 H 15.054176 0.000000 33 H 13.448190 4.165531 0.000000 34 H 10.112839 5.561693 6.092761 0.000000 35 H 9.972569 8.003776 6.997626 4.185578 0.000000 36 H 8.622636 6.889620 4.865452 3.979352 5.083130 37 H 6.626404 9.743005 9.761305 4.968419 7.445109 38 H 4.587856 11.772497 11.255814 6.877742 8.490614 39 H 2.672164 14.060655 13.148285 9.052560 9.897685 40 H 2.673248 13.250261 11.202921 8.612488 7.985655 41 H 4.602988 10.766425 8.885857 6.258059 6.131402 42 H 11.045233 5.193493 2.568673 4.792613 6.215872 43 H 11.294527 4.798116 3.534783 4.763701 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605906 2.255504 0.000000 39 H 8.319489 4.703004 2.462461 0.000000 40 H 6.540986 6.331140 4.957396 4.298185 0.000000 41 H 4.124316 4.781612 4.293615 4.957497 2.485961 42 H 2.492205 7.489582 8.827449 10.680033 8.921691 43 H 3.227047 6.963878 8.499333 10.550172 9.473367 41 42 43 41 H 0.000000 42 H 6.571560 0.000000 43 H 7.097900 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256893 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7051961839 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000022 -0.000015 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2368 1515. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2417 1994. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001556 -0.000000364 -0.000000065 2 9 -0.000000598 -0.000001986 0.000000400 3 9 -0.000001733 0.000001339 -0.000000049 4 8 0.000001064 0.000000772 -0.000000270 5 1 0.000001131 0.000000936 -0.000000260 6 7 -0.000000542 0.000002541 -0.000000476 7 7 0.000000617 0.000001890 -0.000000359 8 7 -0.000000110 0.000002084 -0.000000390 9 7 0.000000232 -0.000000113 0.000000059 10 7 -0.000000208 -0.000002258 0.000000436 11 6 0.000000193 0.000001967 -0.000000306 12 6 -0.000000791 0.000002552 -0.000000239 13 6 0.000000017 0.000002037 -0.000000403 14 6 0.000000223 0.000001018 -0.000000191 15 6 -0.000000482 0.000000329 -0.000000003 16 6 -0.000000233 -0.000000606 0.000000138 17 6 -0.000000907 -0.000001219 0.000000300 18 6 -0.000001731 -0.000000988 0.000000323 19 6 -0.000001992 -0.000000288 0.000000268 20 6 -0.000001562 0.000000610 0.000000036 21 6 -0.000000074 0.000000643 -0.000000077 22 6 0.000000473 -0.000000061 -0.000000154 23 6 0.000001594 -0.000000907 -0.000000031 24 6 0.000000775 -0.000000849 0.000000117 25 6 0.000000620 -0.000001089 0.000000094 26 6 0.000001289 -0.000001574 0.000000138 27 6 0.000001078 -0.000001884 0.000000218 28 6 0.000000183 -0.000001695 0.000000294 29 6 -0.000000480 -0.000001178 0.000000232 30 6 -0.000000270 -0.000000884 0.000000164 31 6 -0.000000043 -0.000001991 0.000000360 32 1 0.000000609 0.000001871 -0.000000405 33 1 -0.000001342 0.000002866 -0.000000365 34 1 0.000000485 -0.000000759 0.000000078 35 1 -0.000002218 -0.000001602 0.000000517 36 1 -0.000000556 0.000001028 -0.000000112 37 1 0.000002181 -0.000001343 0.000000010 38 1 0.000001976 -0.000001672 0.000000097 39 1 0.000001589 -0.000002236 0.000000234 40 1 -0.000001155 -0.000001067 0.000000287 41 1 -0.000000765 -0.000000522 0.000000147 42 1 -0.000000640 0.000002226 -0.000000316 43 1 0.000000546 0.000002425 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002866 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 0.000000195 RMS 0.000000040 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 42 DE= -1.59D-11 DEPred=-1.68D-11 R= 9.46D-01 Trust test= 9.46D-01 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00102 0.00238 0.00383 0.01066 0.01133 Eigenvalues --- 0.01328 0.01523 0.01580 0.01729 0.01796 Eigenvalues --- 0.01836 0.01891 0.01920 0.02046 0.02089 Eigenvalues --- 0.02102 0.02146 0.02152 0.02184 0.02192 Eigenvalues --- 0.02205 0.02216 0.02246 0.02370 0.02404 Eigenvalues --- 0.02503 0.02516 0.02553 0.02601 0.02645 Eigenvalues --- 0.03110 0.03365 0.04651 0.05375 0.05716 Eigenvalues --- 0.05876 0.06076 0.06485 0.07351 0.07571 Eigenvalues --- 0.08290 0.09140 0.09345 0.10736 0.12627 Eigenvalues --- 0.13121 0.14169 0.15812 0.15895 0.15992 Eigenvalues --- 0.15994 0.16002 0.16008 0.16069 0.16116 Eigenvalues --- 0.16633 0.17146 0.17775 0.20586 0.21495 Eigenvalues --- 0.21993 0.22221 0.22881 0.22963 0.23708 Eigenvalues --- 0.23777 0.24118 0.24302 0.24631 0.25001 Eigenvalues --- 0.25004 0.25322 0.26038 0.26466 0.28344 Eigenvalues --- 0.29435 0.29888 0.30987 0.31647 0.32914 Eigenvalues --- 0.33208 0.33553 0.34373 0.34613 0.34970 Eigenvalues --- 0.35035 0.35182 0.35253 0.35304 0.35399 Eigenvalues --- 0.35431 0.35482 0.35572 0.35682 0.35901 Eigenvalues --- 0.36006 0.36180 0.37170 0.40271 0.42094 Eigenvalues --- 0.42500 0.43987 0.45769 0.46117 0.46405 Eigenvalues --- 0.47034 0.47817 0.48333 0.48930 0.49662 Eigenvalues --- 0.50549 0.51186 0.52093 0.52701 0.53764 Eigenvalues --- 0.54778 0.55531 0.56966 0.58780 0.61300 Eigenvalues --- 0.64836 0.67893 1.29909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-4.22136100D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57044 0.42956 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 3.29598 -0.00000 0.00000 -0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 -0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 -0.00000 0.00000 -0.00000 2.60293 R15 2.18770 0.00000 -0.00000 0.00000 0.00000 2.18770 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04145 0.00000 -0.00000 0.00000 -0.00000 2.04145 R18 2.86561 0.00000 -0.00000 0.00000 -0.00000 2.86561 R19 2.05488 -0.00000 -0.00000 0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 -0.00000 -0.00000 0.00000 -0.00000 2.93679 R22 2.78272 0.00000 -0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 0.00000 -0.00000 0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 -0.00000 0.00000 -0.00000 2.78774 R25 2.97502 0.00000 0.00000 -0.00000 0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 0.00000 -0.00000 0.00000 0.00000 2.04636 R28 2.75239 0.00000 -0.00000 0.00000 -0.00000 2.75239 R29 2.53602 -0.00000 0.00000 -0.00000 0.00000 2.53602 R30 2.05640 0.00000 0.00000 -0.00000 0.00000 2.05640 R31 2.51117 -0.00000 0.00000 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-0.00000 -0.00131 D109 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D111 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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=-6.184610D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584638 5.330255 7.265214 2 9 0 -1.125418 7.963649 3.821214 3 9 0 3.877704 9.621054 3.833785 4 8 0 3.100394 5.639144 4.899515 5 1 0 3.273682 5.388920 3.970153 6 7 0 5.295556 7.402837 0.961019 7 7 0 4.412876 6.002101 2.487233 8 7 0 4.967168 7.072501 3.096491 9 7 0 2.037916 7.548860 8.475191 10 7 0 -0.336803 9.378616 15.477741 11 6 0 4.632030 6.248136 1.207808 12 6 0 5.484375 7.896149 2.171185 13 6 0 4.926707 7.188462 4.545414 14 6 0 3.519863 6.944322 5.056013 15 6 0 2.407637 8.020044 4.911257 16 6 0 1.048159 7.531972 4.566381 17 6 0 0.103979 8.391334 4.139981 18 6 0 0.340269 9.823151 4.264334 19 6 0 1.629379 10.191000 4.202188 20 6 0 2.656456 9.360462 4.347689 21 6 0 3.044772 7.597287 6.287411 22 6 0 2.261849 6.935266 7.351266 23 6 0 0.958180 5.544107 8.847039 24 6 0 1.299532 6.773126 9.341386 25 6 0 0.947521 7.316333 10.666805 26 6 0 0.338368 6.517518 11.643090 27 6 0 0.004344 7.043573 12.880744 28 6 0 0.282821 8.386622 13.160063 29 6 0 0.896378 9.193145 12.195976 30 6 0 1.224996 8.657222 10.959794 31 6 0 -0.060413 8.936580 14.444089 32 1 0 4.301030 5.570796 0.434179 33 1 0 5.970544 8.826990 2.424548 34 1 0 0.817723 6.479342 4.673703 35 1 0 -0.478048 10.458562 4.597187 36 1 0 3.667896 8.390614 6.688349 37 1 0 0.377310 4.763374 9.315544 38 1 0 0.129627 5.472149 11.442419 39 1 0 -0.466133 6.422508 13.634587 40 1 0 1.110335 10.232224 12.420005 41 1 0 1.700223 9.271560 10.204343 42 1 0 5.298537 8.173789 4.816162 43 1 0 5.571038 6.420342 4.982504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112759 0.000000 3 F 5.953471 5.270521 0.000000 4 O 2.826563 4.942019 4.194710 0.000000 5 H 3.703207 5.099363 4.277195 0.977934 0.000000 6 N 7.603248 7.051534 3.896611 4.841600 4.147134 7 N 5.592800 6.024938 3.898260 2.770099 1.967944 8 N 5.644039 6.199917 2.868040 2.964836 2.542759 9 N 2.567434 5.642538 5.405687 4.190625 5.146633 10 N 9.355574 11.768545 12.385578 11.734429 12.703459 11 C 6.842607 6.551419 4.340661 4.042954 3.195921 12 C 6.909479 6.812968 2.884602 4.268632 3.796004 13 C 4.692511 6.144396 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964251 1.379832 1.912845 15 C 3.667889 3.697818 2.425959 2.479664 2.925496 16 C 3.524070 2.337960 3.592671 2.811662 3.146604 17 C 4.618402 1.340128 3.980826 4.138834 4.369251 18 C 5.544353 2.408805 3.569267 5.052490 5.324835 19 C 5.745518 3.563024 2.348516 4.834206 5.081097 20 C 5.089530 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858687 3.287809 2.400765 3.209201 22 C 1.744156 4.999242 4.711382 2.897270 3.853170 23 C 1.714746 5.954366 7.090687 4.492334 5.400894 24 C 2.544337 6.145732 6.715008 4.925366 5.887567 25 C 3.990144 7.181797 7.783821 6.380396 7.346503 26 C 4.704103 8.087998 9.118338 7.340037 8.292393 27 C 6.080047 9.175946 10.173190 8.675135 9.634578 28 C 6.766488 9.453896 10.071071 9.150082 10.118593 29 C 6.301431 8.702641 8.888062 8.409931 9.369518 30 C 4.984774 7.547504 7.664583 7.025161 7.983358 31 C 8.200489 10.720368 11.338245 10.581241 11.550126 32 H 7.355249 6.829648 5.304820 4.624438 3.686683 33 H 7.409141 7.283455 2.645083 4.952331 4.634899 34 H 2.936748 2.589537 4.465344 2.442849 2.777722 35 H 6.137798 2.691805 4.500753 6.010277 6.337974 36 H 3.746803 5.601663 3.115532 3.330551 4.068681 37 H 2.445986 6.533575 8.117850 5.261508 6.111750 38 H 4.425633 8.115755 9.442076 7.187693 8.107205 39 H 6.779940 9.955504 11.187285 9.467590 10.414212 40 H 7.129245 9.169746 9.041849 9.034074 9.976857 41 H 4.917899 7.102057 6.741481 6.579979 7.511045 42 H 5.279828 6.503944 2.253532 3.356070 3.545598 43 H 4.721275 6.969428 3.798880 2.592535 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624842 6.143113 0.000000 10 N 15.695935 14.237752 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431143 12 C 1.320421 2.198957 1.342420 7.192995 14.599598 13 C 3.609695 2.430552 1.454119 4.890618 12.329520 14 C 4.486903 2.878174 2.439436 3.775236 11.375942 15 C 4.932078 3.737508 3.277561 3.613908 11.001284 16 C 5.572764 4.240835 4.210739 4.032207 11.152846 17 C 6.167285 5.196788 5.145755 4.821195 11.389197 18 C 6.428428 5.860430 5.508005 5.077964 11.242621 19 C 5.632041 5.313737 4.699834 5.040472 11.474491 20 C 4.718758 4.221954 3.484200 4.549809 11.525536 21 C 5.785697 4.342543 3.762044 2.408835 9.953408 22 C 7.089235 5.399678 5.043876 1.299943 8.874826 23 C 9.190050 7.252022 7.174732 2.307193 7.768310 24 C 9.305659 7.567483 7.248440 1.377413 6.864475 25 C 10.635561 8.980049 8.574769 2.458903 5.389583 26 C 11.809494 10.034789 9.735407 3.740016 4.831799 27 C 13.046296 11.337764 10.970964 4.878486 3.509017 28 C 13.225431 11.689850 11.177902 5.072497 2.596077 29 C 12.197632 10.807784 10.191618 4.225047 3.510715 30 C 10.868231 9.433797 8.851368 2.839464 4.834405 31 C 14.588761 13.099155 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196226 33 H 2.150754 3.226493 2.129907 7.328674 14.507679 34 H 5.889639 4.234800 4.478540 4.133286 11.245708 35 H 7.476207 6.945004 6.585428 5.462174 10.934929 36 H 6.035503 4.889720 4.040665 2.560896 9.709128 37 H 10.047586 8.027830 8.066937 3.350035 7.731952 38 H 11.843737 9.940946 9.778417 4.093744 5.635767 39 H 13.956268 12.175589 11.874119 5.844510 3.486047 40 H 12.523173 11.289848 10.572933 4.860289 3.488925 41 H 10.092451 8.809178 8.125905 2.464081 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119320 43 H 4.148919 2.782560 2.084950 5.094641 12.401772 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617667 1.516418 0.000000 15 C 4.669380 4.121852 2.677887 1.554084 0.000000 16 C 5.076650 5.054662 3.893786 2.587352 1.485037 17 C 5.804669 5.750655 4.986981 3.821155 2.457553 18 C 6.367283 5.878473 5.296792 4.361677 2.818460 19 C 5.790371 4.924664 4.472741 3.852774 2.412782 20 C 4.842346 3.857267 3.148130 2.661753 1.475209 21 C 5.490170 4.794195 2.596800 1.472554 1.574314 22 C 6.620572 6.175857 3.877935 2.617416 2.674255 23 C 8.505921 8.401522 6.079234 4.784841 4.870480 24 C 8.805466 8.377701 6.027457 4.829451 4.733787 25 C 10.207314 9.648564 7.302170 6.183552 5.979421 26 C 11.287303 10.867337 8.478209 7.327596 7.201183 27 C 12.581957 12.060360 9.681341 8.578761 8.381052 28 C 12.897486 12.167669 9.859687 8.845015 8.525962 29 C 11.973637 11.100826 8.876564 7.932146 7.531746 30 C 10.607205 9.795978 7.550111 6.561636 6.195921 31 C 14.298457 13.507455 11.221008 10.243214 9.889701 32 H 1.080210 3.134448 4.462126 4.884480 5.443159 33 H 3.150011 1.080287 2.876186 4.058927 4.419184 34 H 5.158955 5.481567 4.171697 2.768380 2.226661 35 H 7.438311 6.928343 6.317246 5.342629 3.791066 36 H 5.962893 4.893758 2.760787 2.185908 2.209894 37 H 9.275911 9.324068 7.023688 5.725013 5.841735 38 H 11.208079 10.977471 8.574752 7.378832 7.371375 39 H 13.433038 12.999606 10.596342 9.473773 9.322401 40 H 12.409216 11.385420 9.264899 8.416918 7.934610 41 H 9.933490 8.985721 6.839076 5.935691 5.484841 42 H 4.143982 2.665994 1.087397 2.175499 2.896547 43 H 3.893549 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726960 4.044954 3.616468 2.649924 22 C 3.095914 4.133871 4.643436 4.573458 3.880562 23 C 4.720565 5.567113 6.300255 6.604451 6.139451 24 C 4.841456 5.576966 5.999941 6.180778 5.785547 25 C 6.105063 6.668330 6.902501 7.107736 6.857853 26 C 7.184200 7.737104 8.085373 8.398108 8.165706 27 C 8.393849 8.844621 9.059880 9.373600 9.231181 28 C 8.669921 9.021856 9.011155 9.236478 9.178259 29 C 7.809817 8.134485 7.976033 8.089107 8.044966 30 C 6.494088 6.916446 6.853563 6.941271 6.801732 31 C 10.038474 10.319833 10.226141 10.455884 10.464145 32 H 5.612707 6.269261 6.959902 6.533138 5.690497 33 H 5.522173 6.127732 6.006426 4.885309 3.868623 34 H 1.082889 2.109502 3.402440 3.828513 3.433376 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381288 4.359026 3.684826 2.728059 37 H 5.538024 6.326393 7.149645 7.561297 7.141940 38 H 7.236467 7.864343 8.396457 8.771417 8.475791 39 H 9.260472 9.713333 10.000815 10.371252 10.228813 40 H 8.305097 8.541688 8.202153 8.234296 8.265153 41 H 5.936157 6.332399 6.118613 6.072582 5.934869 42 H 4.305814 5.242898 5.254458 4.231882 2.933982 43 H 4.676036 5.872256 6.281387 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097034 4.721658 3.024830 2.507393 1.400824 27 C 7.281678 5.973541 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209431 4.268415 2.793507 29 C 6.486408 5.516678 4.953249 3.764002 2.421446 30 C 5.125057 4.130578 3.771791 2.484877 1.400292 31 C 8.829907 7.726985 6.623697 5.706799 4.231903 32 H 6.320220 7.339355 9.052711 9.475912 10.908692 33 H 4.999402 6.450239 8.783480 8.595310 9.769731 34 H 2.968771 3.076152 4.279150 4.701671 6.052658 35 H 4.842934 5.244578 6.654010 6.264953 6.981841 36 H 1.085542 2.129428 4.483872 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291930 4.839898 2.725375 2.734147 2.161375 39 H 8.227245 6.869129 5.071574 4.655329 3.406622 40 H 6.949363 6.155326 5.896412 4.634549 3.406265 41 H 4.466918 3.730113 4.035692 2.673466 2.145541 42 H 2.752523 4.145137 6.480887 6.199318 7.341430 43 H 3.077337 4.102062 6.081191 6.113106 7.381801 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249436 13.639025 12.769218 11.391952 33 H 11.047017 12.169969 12.157113 11.016443 9.767265 34 H 6.985957 8.266527 8.714479 7.997218 6.665131 35 H 8.114377 8.972857 8.842777 7.825082 6.828466 36 H 6.256493 7.319965 7.303549 6.217661 4.927888 37 H 2.914791 4.248419 5.283671 5.309349 4.310937 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599620 9.713050 9.737730 8.653308 7.387263 43 H 8.470755 9.682907 9.934987 9.031891 7.721380 31 32 33 34 35 31 C 0.000000 32 H 15.054177 0.000000 33 H 13.448190 4.165531 0.000000 34 H 10.112842 5.561694 6.092759 0.000000 35 H 9.972578 8.003778 6.997623 4.185578 0.000000 36 H 8.622636 6.889621 4.865451 3.979352 5.083130 37 H 6.626403 9.743005 9.761304 4.968420 7.445111 38 H 4.587856 11.772496 11.255810 6.877749 8.490629 39 H 2.672164 14.060655 13.148282 9.052567 9.897700 40 H 2.673248 13.250263 11.202923 8.612487 7.985654 41 H 4.602988 10.766427 8.885859 6.258056 6.131397 42 H 11.045232 5.193493 2.568673 4.792613 6.215872 43 H 11.294524 4.798116 3.534784 4.763701 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605903 2.255506 0.000000 39 H 8.319486 4.703005 2.462461 0.000000 40 H 6.540988 6.331139 4.957396 4.298185 0.000000 41 H 4.124319 4.781611 4.293615 4.957497 2.485961 42 H 2.492206 7.489582 8.827444 10.680029 8.921694 43 H 3.227047 6.963877 8.499325 10.550165 9.473370 41 42 43 41 H 0.000000 42 H 6.571564 0.000000 43 H 7.097905 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050871499 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1780. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2101 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 436. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2235 2144. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001571 -0.000000314 -0.000000011 2 9 -0.000000601 -0.000001981 0.000000413 3 9 -0.000001749 0.000001333 -0.000000059 4 8 0.000001091 0.000000764 -0.000000277 5 1 0.000001122 0.000000959 -0.000000242 6 7 -0.000000520 0.000002565 -0.000000553 7 7 0.000000640 0.000002003 -0.000000351 8 7 -0.000000146 0.000002007 -0.000000468 9 7 0.000000257 -0.000000039 0.000000065 10 7 -0.000000226 -0.000002241 0.000000431 11 6 0.000000126 0.000001897 -0.000000245 12 6 -0.000000770 0.000002545 -0.000000093 13 6 0.000000057 0.000002023 -0.000000442 14 6 0.000000217 0.000000982 -0.000000246 15 6 -0.000000474 0.000000368 0.000000012 16 6 -0.000000231 -0.000000619 0.000000140 17 6 -0.000000906 -0.000001275 0.000000291 18 6 -0.000001672 -0.000000906 0.000000339 19 6 -0.000001949 -0.000000419 0.000000288 20 6 -0.000001614 0.000000704 -0.000000021 21 6 -0.000000103 0.000000649 -0.000000069 22 6 0.000000485 -0.000000162 -0.000000252 23 6 0.000001634 -0.000000912 -0.000000048 24 6 0.000000674 -0.000000948 0.000000173 25 6 0.000000638 -0.000001086 0.000000082 26 6 0.000001228 -0.000001553 0.000000175 27 6 0.000001052 -0.000001789 0.000000206 28 6 0.000000174 -0.000001684 0.000000315 29 6 -0.000000480 -0.000001243 0.000000329 30 6 -0.000000226 -0.000000871 0.000000225 31 6 0.000000003 -0.000002059 0.000000239 32 1 0.000000600 0.000001877 -0.000000423 33 1 -0.000001327 0.000002876 -0.000000378 34 1 0.000000479 -0.000000756 0.000000076 35 1 -0.000002249 -0.000001592 0.000000532 36 1 -0.000000540 0.000001044 -0.000000096 37 1 0.000002188 -0.000001330 0.000000007 38 1 0.000001935 -0.000001665 0.000000078 39 1 0.000001553 -0.000002215 0.000000195 40 1 -0.000001118 -0.000001090 0.000000290 41 1 -0.000000716 -0.000000519 0.000000146 42 1 -0.000000645 0.000002230 -0.000000310 43 1 0.000000539 0.000002442 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002876 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 0.000000218 RMS 0.000000044 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 43 DE= 3.96D-11 DEPred=-6.18D-12 R=-6.40D+00 Trust test=-6.40D+00 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00194 0.00225 0.00342 0.01055 0.01115 Eigenvalues --- 0.01305 0.01525 0.01582 0.01717 0.01797 Eigenvalues --- 0.01838 0.01890 0.01917 0.02042 0.02087 Eigenvalues --- 0.02102 0.02146 0.02153 0.02186 0.02192 Eigenvalues --- 0.02205 0.02216 0.02242 0.02371 0.02410 Eigenvalues --- 0.02499 0.02513 0.02553 0.02600 0.02646 Eigenvalues --- 0.03112 0.03340 0.04683 0.05339 0.05709 Eigenvalues --- 0.05876 0.05982 0.06467 0.07360 0.07505 Eigenvalues --- 0.08274 0.09125 0.09323 0.10405 0.12473 Eigenvalues --- 0.13092 0.13986 0.15806 0.15896 0.15990 Eigenvalues --- 0.15992 0.16002 0.16008 0.16061 0.16113 Eigenvalues --- 0.16645 0.17010 0.17769 0.20598 0.21355 Eigenvalues --- 0.21988 0.22202 0.22874 0.22968 0.23703 Eigenvalues --- 0.23774 0.24123 0.24299 0.24625 0.24961 Eigenvalues --- 0.24997 0.25284 0.26010 0.26433 0.28331 Eigenvalues --- 0.29379 0.29914 0.30909 0.31490 0.32901 Eigenvalues --- 0.33222 0.33560 0.34372 0.34613 0.34957 Eigenvalues --- 0.35040 0.35185 0.35254 0.35302 0.35399 Eigenvalues --- 0.35432 0.35482 0.35567 0.35684 0.35899 Eigenvalues --- 0.36002 0.36186 0.37169 0.40211 0.42076 Eigenvalues --- 0.42500 0.43841 0.45766 0.46039 0.46362 Eigenvalues --- 0.46998 0.47814 0.48278 0.48868 0.49556 Eigenvalues --- 0.50605 0.51064 0.52085 0.52677 0.53760 Eigenvalues --- 0.54734 0.55506 0.56974 0.58774 0.61226 Eigenvalues --- 0.64856 0.67836 1.29919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.73115201D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93680961D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 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2.09585 A7 2.27656 -0.00000 0.00000 -0.00000 -0.00000 2.27655 A8 1.95004 -0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 -0.00000 0.00000 -0.00000 -0.00000 2.00036 A10 2.15819 -0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A12 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 -0.00000 0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 -0.00000 0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97810 -0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 0.00000 0.00000 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0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12777 0.00000 0.00000 0.00000 0.00000 3.12778 D100 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D103 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.463261D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584665 5.330244 7.265222 2 9 0 -1.125424 7.963633 3.821246 3 9 0 3.877692 9.621052 3.833772 4 8 0 3.100407 5.639142 4.899515 5 1 0 3.273687 5.388921 3.970150 6 7 0 5.295551 7.402844 0.961011 7 7 0 4.412865 6.002113 2.487226 8 7 0 4.967166 7.072508 3.096483 9 7 0 2.037925 7.548857 8.475192 10 7 0 -0.336828 9.378632 15.477724 11 6 0 4.632017 6.248148 1.207800 12 6 0 5.484377 7.896153 2.171177 13 6 0 4.926710 7.188468 4.545407 14 6 0 3.519870 6.944322 5.056012 15 6 0 2.407640 8.020039 4.911261 16 6 0 1.048161 7.531963 4.566395 17 6 0 0.103974 8.391322 4.140004 18 6 0 0.340260 9.823140 4.264357 19 6 0 1.629369 10.190991 4.202200 20 6 0 2.656451 9.360458 4.347690 21 6 0 3.044783 7.597284 6.287412 22 6 0 2.261864 6.935260 7.351269 23 6 0 0.958202 5.544098 8.847045 24 6 0 1.299544 6.773122 9.341388 25 6 0 0.947525 7.316332 10.666803 26 6 0 0.338334 6.517529 11.643076 27 6 0 0.004303 7.043589 12.880726 28 6 0 0.282810 8.386630 13.160054 29 6 0 0.896404 9.193140 12.195980 30 6 0 1.225029 8.657213 10.959802 31 6 0 -0.060432 8.936592 14.444076 32 1 0 4.301010 5.570811 0.434171 33 1 0 5.970553 8.826991 2.424540 34 1 0 0.817730 6.479332 4.673717 35 1 0 -0.478055 10.458548 4.597219 36 1 0 3.667905 8.390613 6.688349 37 1 0 0.377339 4.763361 9.315551 38 1 0 0.129567 5.472168 11.442396 39 1 0 -0.466203 6.422533 13.634558 40 1 0 1.110383 10.232213 12.420017 41 1 0 1.700283 9.271543 10.204360 42 1 0 5.298537 8.173797 4.816153 43 1 0 5.571048 6.420352 4.982494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112758 0.000000 3 F 5.953474 5.270519 0.000000 4 O 2.826563 4.942021 4.194710 0.000000 5 H 3.703206 5.099362 4.277191 0.977934 0.000000 6 N 7.603250 7.051549 3.896605 4.841603 4.147136 7 N 5.592796 6.024934 3.898246 2.770097 1.967943 8 N 5.644039 6.199922 2.868035 2.964836 2.542761 9 N 2.567434 5.642520 5.405693 4.190626 5.146633 10 N 9.355575 11.768500 12.385580 11.734432 12.703459 11 C 6.842606 6.551421 4.340647 4.042954 3.195921 12 C 6.909481 6.812984 2.884603 4.268635 3.796007 13 C 4.692510 6.144398 2.743052 2.420989 2.510334 14 C 3.351250 4.913492 2.964253 1.379832 1.912844 15 C 3.667890 3.697818 2.425959 2.479664 2.925493 16 C 3.524070 2.337960 3.592670 2.811664 3.146602 17 C 4.618401 1.340128 3.980824 4.138836 4.369249 18 C 5.544353 2.408805 3.569267 5.052492 5.324833 19 C 5.745517 3.563023 2.348516 4.834205 5.081093 20 C 5.089532 4.065814 1.350353 3.788113 4.036908 21 C 2.868366 4.858684 3.287815 2.400766 3.209201 22 C 1.744156 4.999234 4.711387 2.897270 3.853169 23 C 1.714746 5.954352 7.090690 4.492334 5.400894 24 C 2.544338 6.145710 6.715012 4.925368 5.887567 25 C 3.990144 7.181767 7.783825 6.380398 7.346503 26 C 4.704104 8.087944 9.118341 7.340042 8.292396 27 C 6.080047 9.175889 10.173192 8.675140 9.634581 28 C 6.766489 9.453856 10.071073 9.150085 10.118594 29 C 6.301432 8.702623 8.888066 8.409931 9.369516 30 C 4.984775 7.547494 7.664588 7.025160 7.983355 31 C 8.200490 10.720325 11.338247 10.581244 11.550127 32 H 7.355247 6.829646 5.304803 4.624437 3.686682 33 H 7.409146 7.283479 2.645096 4.952335 4.634903 34 H 2.936749 2.589537 4.465342 2.442851 2.777720 35 H 6.137797 2.691806 4.500753 6.010278 6.337972 36 H 3.746803 5.601660 3.115542 3.330552 4.068681 37 H 2.445985 6.533562 8.117853 5.261508 6.111748 38 H 4.425634 8.115685 9.442079 7.187702 8.107211 39 H 6.779941 9.955434 11.187286 9.467596 10.414216 40 H 7.129246 9.169741 9.041854 9.034071 9.976853 41 H 4.917899 7.102070 6.741488 6.579974 7.511040 42 H 5.279827 6.503944 2.253535 3.356070 3.545599 43 H 4.721274 6.969430 3.798882 2.592536 2.714141 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191237 6.624839 6.143115 0.000000 10 N 15.695936 14.237750 13.665493 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825352 15.431140 12 C 1.320421 2.198957 1.342420 7.193000 14.599602 13 C 3.609695 2.430552 1.454119 4.890621 12.329527 14 C 4.486905 2.878169 2.439436 3.775237 11.375943 15 C 4.932082 3.737500 3.277561 3.613904 11.001274 16 C 5.572772 4.240828 4.210741 4.032197 11.152824 17 C 6.167297 5.196782 5.145759 4.821179 11.389161 18 C 6.428439 5.860423 5.508009 5.077948 11.242582 19 C 5.632048 5.313727 4.699834 5.040461 11.474464 20 C 4.718760 4.221943 3.484198 4.549806 11.525524 21 C 5.785699 4.342538 3.762044 2.408835 9.953408 22 C 7.089237 5.399675 5.043877 1.299943 8.874826 23 C 9.190053 7.252019 7.174733 2.307192 7.768311 24 C 9.305661 7.567481 7.248442 1.377414 6.864476 25 C 10.635564 8.980047 8.574771 2.458903 5.389583 26 C 11.809500 10.034792 9.735416 3.740018 4.831799 27 C 13.046301 11.337766 10.970972 4.878488 3.509017 28 C 13.225432 11.689848 11.177905 5.072497 2.596077 29 C 12.197630 10.807778 10.191615 4.225045 3.510714 30 C 10.868229 9.433791 8.851365 2.839461 4.834405 31 C 14.588762 13.099153 12.550673 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584418 16.196220 33 H 2.150754 3.226493 2.129907 7.328681 14.507687 34 H 5.889647 4.234794 4.478543 4.133276 11.245689 35 H 7.476219 6.944997 6.585431 5.462154 10.934878 36 H 6.035505 4.889717 4.040665 2.560898 9.709130 37 H 10.047588 8.027827 8.066937 3.350035 7.731955 38 H 11.843747 9.940954 9.778431 4.093748 5.635766 39 H 13.956275 12.175594 11.874131 5.844512 3.486047 40 H 12.523169 11.289839 10.572927 4.860285 3.488925 41 H 10.092447 8.809168 8.125896 2.464076 5.654172 42 H 3.931475 3.305227 2.068794 4.940719 12.119326 43 H 4.148918 2.782566 2.084951 5.094646 12.401785 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539444 0.000000 14 C 4.065742 3.617671 1.516418 0.000000 15 C 4.669377 4.121859 2.677886 1.554084 0.000000 16 C 5.076649 5.054672 3.893787 2.587353 1.485037 17 C 5.804670 5.750670 4.986983 3.821155 2.457553 18 C 6.367282 5.878487 5.296793 4.361678 2.818460 19 C 5.790366 4.924675 4.472740 3.852772 2.412780 20 C 4.842339 3.857274 3.148129 2.661753 1.475209 21 C 5.490168 4.794198 2.596799 1.472554 1.574314 22 C 6.620571 6.175861 3.877935 2.617416 2.674254 23 C 8.505920 8.401526 6.079235 4.784841 4.870477 24 C 8.805465 8.377705 6.027461 4.829452 4.733783 25 C 10.207313 9.648569 7.302175 6.183554 5.979415 26 C 11.287305 10.867347 8.478222 7.327601 7.201173 27 C 12.581957 12.060369 9.681354 8.578765 8.381041 28 C 12.897484 12.167674 9.859693 8.845017 8.525953 29 C 11.973633 11.100826 8.876562 7.932144 7.531741 30 C 10.607200 9.795978 7.550107 6.561633 6.195918 31 C 14.298454 13.507459 11.221015 10.243215 9.889691 32 H 1.080210 3.134448 4.462127 4.884477 5.443152 33 H 3.150011 1.080287 2.876185 4.058932 4.419197 34 H 5.158955 5.481577 4.171698 2.768380 2.226662 35 H 7.438310 6.928357 6.317246 5.342629 3.791066 36 H 5.962892 4.893761 2.760787 2.185909 2.209894 37 H 9.275910 9.324071 7.023688 5.725012 5.841733 38 H 11.208084 10.977486 8.574773 7.378841 7.371363 39 H 13.433040 12.999618 10.596360 9.473780 9.322387 40 H 12.409209 11.385416 9.264892 8.416913 7.934607 41 H 9.933482 8.985716 6.839063 5.935684 5.484844 42 H 4.143982 2.665993 1.087397 2.175499 2.896544 43 H 3.893552 3.176320 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746065 2.359980 1.342005 0.000000 20 C 2.444958 2.738155 2.363421 1.328853 0.000000 21 C 2.636791 3.726958 4.044951 3.616466 2.649925 22 C 3.095909 4.133864 4.643430 4.573453 3.880563 23 C 4.720558 5.567102 6.300245 6.604443 6.139450 24 C 4.841445 5.576948 5.999923 6.180766 5.785544 25 C 6.105048 6.668305 6.902476 7.107720 6.857847 26 C 7.184173 7.737061 8.085330 8.398079 8.165694 27 C 8.393822 8.844577 9.059834 9.373569 9.231168 28 C 8.669902 9.021824 9.011121 9.236455 9.178250 29 C 7.809808 8.134471 7.976017 8.089096 8.044962 30 C 6.494084 6.916438 6.853553 6.941265 6.801731 31 C 10.038453 10.319799 10.226104 10.455858 10.464135 32 H 5.612701 6.269257 6.959896 6.533129 5.690486 33 H 5.522190 6.127754 6.006449 4.885330 3.868639 34 H 1.082889 2.109502 3.402441 3.828511 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381286 4.359024 3.684824 2.728062 37 H 5.538018 6.326383 7.149636 7.561290 7.141939 38 H 7.236433 7.864290 8.396404 8.771382 8.475777 39 H 9.260438 9.713279 10.000759 10.371214 10.228797 40 H 8.305094 8.541683 8.202147 8.234292 8.265152 41 H 5.936165 6.332410 6.118624 6.072590 5.934875 42 H 4.305813 5.242898 5.254457 4.231880 2.933980 43 H 4.676037 5.872258 6.281387 5.510301 4.188326 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540167 1.475033 0.000000 26 C 6.097037 4.721660 3.024829 2.507393 1.400824 27 C 7.281681 5.973542 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209433 4.268416 2.793507 29 C 6.486406 5.516677 4.953251 3.764002 2.421447 30 C 5.125054 4.130576 3.771793 2.484878 1.400292 31 C 8.829907 7.726985 6.623698 5.706800 4.231903 32 H 6.320216 7.339352 9.052708 9.475909 10.908688 33 H 4.999409 6.450246 8.783486 8.595318 9.769739 34 H 2.968770 3.076147 4.279143 4.701660 6.052644 35 H 4.842929 5.244569 6.653997 6.264931 6.981809 36 H 1.085542 2.129429 4.483872 3.906921 4.937879 37 H 4.931126 3.482382 1.080023 2.211394 2.944258 38 H 6.291936 4.839902 2.725373 2.734148 2.161375 39 H 8.227248 6.869131 5.071573 4.655329 3.406622 40 H 6.949359 6.155323 5.896415 4.634550 3.406265 41 H 4.466912 3.730110 4.035695 2.673466 2.145541 42 H 2.752522 4.145137 6.480888 6.199321 7.341434 43 H 3.077336 4.102063 6.081194 6.113112 7.381809 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789964 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438396 2.456682 3.724329 32 H 11.926383 13.249433 13.639020 12.769211 11.391946 33 H 11.047031 12.169982 12.157121 11.016446 9.767268 34 H 6.985932 8.266501 8.714462 7.997211 6.665128 35 H 8.114322 8.972798 8.842732 7.825060 6.828453 36 H 6.256501 7.319972 7.303551 6.217658 4.927883 37 H 2.914789 4.248418 5.283674 5.309354 4.310941 38 H 1.084729 2.133974 3.386432 3.873185 3.402565 39 H 2.149955 1.084135 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599634 9.713064 9.737736 8.653304 7.387258 43 H 8.470778 9.682930 9.934998 9.031889 7.721375 31 32 33 34 35 31 C 0.000000 32 H 15.054172 0.000000 33 H 13.448198 4.165531 0.000000 34 H 10.112824 5.561690 6.092773 0.000000 35 H 9.972530 8.003774 6.997646 4.185578 0.000000 36 H 8.622638 6.889618 4.865457 3.979352 5.083125 37 H 6.626406 9.743002 9.761309 4.968413 7.445099 38 H 4.587855 11.772497 11.255829 6.877716 8.490562 39 H 2.672164 14.060653 13.148298 9.052535 9.897629 40 H 2.673248 13.250255 11.202921 8.612486 7.985645 41 H 4.602988 10.766420 8.885856 6.258064 6.131409 42 H 11.045238 5.193492 2.568673 4.792612 6.215869 43 H 11.294536 4.798121 3.534777 4.763702 7.283344 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605916 2.255497 0.000000 39 H 8.319496 4.703002 2.462460 0.000000 40 H 6.540980 6.331145 4.957396 4.298185 0.000000 41 H 4.124307 4.781617 4.293615 4.957497 2.485961 42 H 2.492205 7.489582 8.827465 10.680047 8.921684 43 H 3.227045 6.963879 8.499359 10.550195 9.473360 41 42 43 41 H 0.000000 42 H 6.571548 0.000000 43 H 7.097886 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256899 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7056474402 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000042 -0.000030 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1757. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2097 1831. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1757. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3232 3123. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001530 -0.000000504 -0.000000145 2 9 -0.000000594 -0.000001989 0.000000408 3 9 -0.000001635 0.000001378 -0.000000062 4 8 0.000001034 0.000000780 -0.000000205 5 1 0.000001153 0.000000916 -0.000000315 6 7 -0.000000613 0.000002507 -0.000000244 7 7 0.000000529 0.000001627 -0.000000411 8 7 -0.000000012 0.000002294 -0.000000235 9 7 0.000000206 -0.000000311 -0.000000058 10 7 -0.000000197 -0.000002289 0.000000372 11 6 0.000000301 0.000002117 -0.000000459 12 6 -0.000000754 0.000002522 -0.000000591 13 6 -0.000000108 0.000002006 -0.000000313 14 6 0.000000219 0.000001132 -0.000000121 15 6 -0.000000568 0.000000207 -0.000000092 16 6 -0.000000251 -0.000000536 0.000000113 17 6 -0.000000833 -0.000001098 0.000000278 18 6 -0.000001957 -0.000001280 0.000000417 19 6 -0.000002167 0.000000252 0.000000139 20 6 -0.000001385 0.000000209 0.000000227 21 6 0.000000019 0.000000564 -0.000000038 22 6 0.000000415 0.000000223 0.000000131 23 6 0.000001547 -0.000000960 -0.000000026 24 6 0.000000977 -0.000000559 -0.000000076 25 6 0.000000599 -0.000001049 0.000000167 26 6 0.000001304 -0.000001553 0.000000100 27 6 0.000001083 -0.000001870 0.000000241 28 6 0.000000186 -0.000001728 0.000000219 29 6 -0.000000475 -0.000001185 0.000000176 30 6 -0.000000278 -0.000000917 0.000000132 31 6 -0.000000052 -0.000001933 0.000000501 32 1 0.000000619 0.000001882 -0.000000366 33 1 -0.000001371 0.000002835 -0.000000342 34 1 0.000000495 -0.000000723 0.000000074 35 1 -0.000002127 -0.000001633 0.000000467 36 1 -0.000000582 0.000001015 -0.000000146 37 1 0.000002151 -0.000001402 0.000000046 38 1 0.000001986 -0.000001702 0.000000103 39 1 0.000001582 -0.000002245 0.000000258 40 1 -0.000001156 -0.000001070 0.000000303 41 1 -0.000000787 -0.000000556 0.000000180 42 1 -0.000000612 0.000002257 -0.000000324 43 1 0.000000579 0.000002370 -0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002835 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 0.000000305 RMS 0.000000063 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 44 DE= 4.09D-12 DEPred=-9.46D-12 R=-4.32D-01 Trust test=-4.32D-01 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00105 0.00241 0.00371 0.01057 0.01130 Eigenvalues --- 0.01328 0.01530 0.01583 0.01726 0.01796 Eigenvalues --- 0.01838 0.01891 0.01924 0.02048 0.02089 Eigenvalues --- 0.02103 0.02146 0.02152 0.02185 0.02192 Eigenvalues --- 0.02206 0.02217 0.02246 0.02375 0.02404 Eigenvalues --- 0.02509 0.02531 0.02554 0.02602 0.02645 Eigenvalues --- 0.03117 0.03363 0.04662 0.05377 0.05717 Eigenvalues --- 0.05880 0.06079 0.06504 0.07347 0.07567 Eigenvalues --- 0.08292 0.09150 0.09361 0.10684 0.12579 Eigenvalues --- 0.13117 0.14167 0.15809 0.15893 0.15993 Eigenvalues --- 0.15994 0.16002 0.16008 0.16069 0.16113 Eigenvalues --- 0.16640 0.17139 0.17779 0.20609 0.21451 Eigenvalues --- 0.21993 0.22232 0.22895 0.22990 0.23707 Eigenvalues --- 0.23776 0.24144 0.24306 0.24627 0.24993 Eigenvalues --- 0.25018 0.25339 0.26046 0.26468 0.28378 Eigenvalues --- 0.29485 0.29892 0.30963 0.31618 0.32919 Eigenvalues --- 0.33272 0.33604 0.34370 0.34619 0.34957 Eigenvalues --- 0.35043 0.35186 0.35253 0.35305 0.35400 Eigenvalues --- 0.35432 0.35490 0.35578 0.35688 0.35900 Eigenvalues --- 0.36007 0.36197 0.37143 0.40248 0.42084 Eigenvalues --- 0.42498 0.44046 0.45773 0.46151 0.46393 Eigenvalues --- 0.47037 0.47829 0.48283 0.48979 0.49670 Eigenvalues --- 0.50655 0.50997 0.52167 0.52711 0.53806 Eigenvalues --- 0.54780 0.55519 0.56998 0.58831 0.61237 Eigenvalues --- 0.64884 0.67821 1.29938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-8.33866338D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30893 0.69107 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 0.00000 2.53681 R12 2.74789 0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 -0.00000 0.00000 -0.00000 2.45654 R14 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R15 2.18770 -0.00000 -0.00000 0.00000 -0.00000 2.18770 R16 2.04130 -0.00000 -0.00000 0.00000 0.00000 2.04130 R17 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R18 2.86561 0.00000 -0.00000 0.00000 0.00000 2.86561 R19 2.05488 0.00000 -0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 0.00000 0.00000 -0.00000 0.00000 2.06683 R21 2.93679 -0.00000 0.00000 0.00000 0.00000 2.93679 R22 2.78272 -0.00000 -0.00000 0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 -0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 -0.00000 0.00000 -0.00000 2.78774 R25 2.97502 0.00000 0.00000 0.00000 0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 -0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 -0.00000 -0.00000 0.00000 -0.00000 2.75239 R29 2.53602 0.00000 0.00000 0.00000 0.00000 2.53602 R30 2.05640 -0.00000 -0.00000 0.00000 0.00000 2.05640 R31 2.51117 0.00000 0.00000 -0.00000 0.00000 2.51117 R32 2.79208 -0.00000 -0.00000 0.00000 -0.00000 2.79208 R33 2.05138 -0.00000 -0.00000 0.00000 0.00000 2.05138 R34 2.58512 0.00000 0.00000 -0.00000 0.00000 2.58512 R35 2.04095 0.00000 0.00000 -0.00000 0.00000 2.04095 R36 2.78741 0.00000 -0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 -0.00000 0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 -0.00000 0.00000 -0.00000 2.64617 R39 2.61854 0.00000 0.00000 -0.00000 0.00000 2.61854 R40 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 0.00000 -0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 -0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 -0.00000 0.00000 2.71818 R45 2.62076 -0.00000 -0.00000 0.00000 -0.00000 2.62076 R46 2.04898 0.00000 -0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 -0.00000 -0.00000 0.00000 -0.00000 1.55237 A2 1.87124 0.00000 0.00000 -0.00000 0.00000 1.87124 A3 1.79422 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0.01828 D91 0.00746 -0.00000 0.00000 0.00000 0.00000 0.00746 D92 -3.12402 0.00000 0.00000 0.00000 0.00000 -3.12402 D93 3.13493 0.00000 0.00000 -0.00000 -0.00000 3.13493 D94 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D99 3.12778 -0.00000 -0.00000 0.00000 -0.00000 3.12777 D100 -0.00892 -0.00000 -0.00000 -0.00000 -0.00000 -0.00892 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D103 3.13538 -0.00000 -0.00000 -0.00000 -0.00000 3.13538 D104 -0.00335 -0.00000 -0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 -0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D111 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 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 0.000015 0.000004 NO Predicted change in Energy=-2.389070D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584651 5.330249 7.265218 2 9 0 -1.125420 7.963645 3.821230 3 9 0 3.877702 9.621053 3.833782 4 8 0 3.100399 5.639142 4.899515 5 1 0 3.273683 5.388920 3.970151 6 7 0 5.295550 7.402841 0.961014 7 7 0 4.412870 6.002106 2.487229 8 7 0 4.967166 7.072504 3.096487 9 7 0 2.037922 7.548858 8.475192 10 7 0 -0.336820 9.378625 15.477731 11 6 0 4.632021 6.248142 1.207803 12 6 0 5.484374 7.896151 2.171181 13 6 0 4.926709 7.188462 4.545410 14 6 0 3.519867 6.944321 5.056013 15 6 0 2.407640 8.020042 4.911260 16 6 0 1.048161 7.531969 4.566389 17 6 0 0.103978 8.391330 4.139993 18 6 0 0.340268 9.823148 4.264346 19 6 0 1.629377 10.190997 4.202195 20 6 0 2.656456 9.360460 4.347692 21 6 0 3.044779 7.597284 6.287412 22 6 0 2.261857 6.935262 7.351268 23 6 0 0.958190 5.544103 8.847042 24 6 0 1.299538 6.773123 9.341387 25 6 0 0.947524 7.316332 10.666804 26 6 0 0.338358 6.517521 11.643086 27 6 0 0.004329 7.043579 12.880737 28 6 0 0.282814 8.386626 13.160058 29 6 0 0.896384 9.193145 12.195975 30 6 0 1.225006 8.657219 10.959795 31 6 0 -0.060425 8.936587 14.444081 32 1 0 4.301016 5.570805 0.434174 33 1 0 5.970546 8.826991 2.424544 34 1 0 0.817726 6.479339 4.673710 35 1 0 -0.478047 10.458558 4.597204 36 1 0 3.667903 8.390612 6.688350 37 1 0 0.377322 4.763369 9.315547 38 1 0 0.129611 5.472154 11.442412 39 1 0 -0.466157 6.422517 13.634577 40 1 0 1.110346 10.232222 12.420005 41 1 0 1.700242 9.271555 10.204347 42 1 0 5.298539 8.173790 4.816158 43 1 0 5.571043 6.420343 4.982498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112759 0.000000 3 F 5.953472 5.270520 0.000000 4 O 2.826563 4.942019 4.194710 0.000000 5 H 3.703206 5.099362 4.277194 0.977934 0.000000 6 N 7.603249 7.051538 3.896608 4.841601 4.147135 7 N 5.592799 6.024935 3.898254 2.770098 1.967944 8 N 5.644039 6.199918 2.868038 2.964836 2.542760 9 N 2.567434 5.642529 5.405688 4.190625 5.146633 10 N 9.355574 11.768520 12.385576 11.734431 12.703459 11 C 6.842606 6.551417 4.340655 4.042954 3.195921 12 C 6.909479 6.812972 2.884602 4.268633 3.796005 13 C 4.692511 6.144396 2.743051 2.420989 2.510333 14 C 3.351250 4.913492 2.964252 1.379832 1.912845 15 C 3.667889 3.697818 2.425959 2.479664 2.925495 16 C 3.524070 2.337960 3.592671 2.811663 3.146603 17 C 4.618402 1.340128 3.980825 4.138834 4.369250 18 C 5.544353 2.408805 3.569267 5.052491 5.324833 19 C 5.745518 3.563024 2.348516 4.834205 5.081096 20 C 5.089531 4.065813 1.350353 3.788113 4.036910 21 C 2.868366 4.858686 3.287811 2.400765 3.209201 22 C 1.744156 4.999238 4.711383 2.897270 3.853170 23 C 1.714746 5.954360 7.090687 4.492334 5.400894 24 C 2.544337 6.145721 6.715008 4.925367 5.887567 25 C 3.990144 7.181782 7.783821 6.380397 7.346503 26 C 4.704103 8.087975 9.118338 7.340039 8.292394 27 C 6.080047 9.175921 10.173189 8.675137 9.634579 28 C 6.766488 9.453874 10.071070 9.150084 10.118593 29 C 6.301431 8.702626 8.888061 8.409931 9.369517 30 C 4.984774 7.547493 7.664583 7.025161 7.983357 31 C 8.200489 10.720345 11.338244 10.581243 11.550127 32 H 7.355248 6.829644 5.304813 4.624437 3.686683 33 H 7.409143 7.283463 2.645087 4.952333 4.634901 34 H 2.936749 2.589537 4.465344 2.442850 2.777721 35 H 6.137798 2.691805 4.500753 6.010277 6.337973 36 H 3.746803 5.601662 3.115535 3.330552 4.068681 37 H 2.445986 6.533569 8.117850 5.261508 6.111749 38 H 4.425634 8.115728 9.442076 7.187697 8.107208 39 H 6.779941 9.955475 11.187283 9.467593 10.414214 40 H 7.129245 9.169734 9.041848 9.034073 9.976856 41 H 4.917899 7.102054 6.741481 6.579977 7.511043 42 H 5.279828 6.503944 2.253533 3.356069 3.545599 43 H 4.721275 6.969428 3.798881 2.592535 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624841 6.143114 0.000000 10 N 15.695935 14.237752 13.665492 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431141 12 C 1.320421 2.198957 1.342420 7.192997 14.599599 13 C 3.609695 2.430552 1.454119 4.890620 12.329525 14 C 4.486903 2.878172 2.439436 3.775237 11.375943 15 C 4.932079 3.737504 3.277561 3.613906 11.001278 16 C 5.572765 4.240831 4.210739 4.032202 11.152833 17 C 6.167287 5.196784 5.145756 4.821187 11.389177 18 C 6.428430 5.860426 5.508006 5.077956 11.242599 19 C 5.632041 5.313732 4.699833 5.040467 11.474475 20 C 4.718758 4.221949 3.484199 4.549807 11.525528 21 C 5.785697 4.342541 3.762044 2.408835 9.953408 22 C 7.089235 5.399677 5.043877 1.299943 8.874826 23 C 9.190051 7.252021 7.174732 2.307193 7.768310 24 C 9.305659 7.567482 7.248441 1.377414 6.864475 25 C 10.635562 8.980049 8.574770 2.458903 5.389583 26 C 11.809496 10.034790 9.735411 3.740017 4.831799 27 C 13.046297 11.337765 10.970968 4.878487 3.509017 28 C 13.225431 11.689849 11.177904 5.072497 2.596077 29 C 12.197630 10.807782 10.191617 4.225046 3.510714 30 C 10.868229 9.433795 8.851367 2.839463 4.834405 31 C 14.588760 13.099155 12.550672 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584420 16.196223 33 H 2.150754 3.226493 2.129907 7.328676 14.507682 34 H 5.889641 4.234797 4.478541 4.133281 11.245697 35 H 7.476209 6.945000 6.585428 5.462165 10.934901 36 H 6.035503 4.889719 4.040665 2.560896 9.709129 37 H 10.047586 8.027829 8.066937 3.350035 7.731953 38 H 11.843741 9.940950 9.778422 4.093745 5.635767 39 H 13.956270 12.175591 11.874124 5.844511 3.486047 40 H 12.523171 11.289845 10.572932 4.860288 3.488925 41 H 10.092449 8.809174 8.125902 2.464080 5.654172 42 H 3.931476 3.305228 2.068794 4.940718 12.119325 43 H 4.148919 2.782562 2.084950 5.094644 12.401782 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617668 1.516418 0.000000 15 C 4.669378 4.121853 2.677887 1.554084 0.000000 16 C 5.076648 5.054665 3.893786 2.587352 1.485037 17 C 5.804667 5.750659 4.986982 3.821155 2.457553 18 C 6.367281 5.878477 5.296792 4.361677 2.818460 19 C 5.790368 4.924666 4.472741 3.852773 2.412781 20 C 4.842342 3.857269 3.148129 2.661753 1.475209 21 C 5.490168 4.794195 2.596800 1.472554 1.574314 22 C 6.620571 6.175858 3.877935 2.617416 2.674254 23 C 8.505920 8.401524 6.079235 4.784841 4.870478 24 C 8.805466 8.377702 6.027459 4.829451 4.733785 25 C 10.207314 9.648566 7.302173 6.183553 5.979418 26 C 11.287304 10.867340 8.478215 7.327598 7.201179 27 C 12.581957 12.060363 9.681347 8.578763 8.381047 28 C 12.897484 12.167671 9.859691 8.845016 8.525957 29 C 11.973635 11.100826 8.876565 7.932146 7.531742 30 C 10.607203 9.795978 7.550112 6.561635 6.195918 31 C 14.298455 13.507457 11.221013 10.243214 9.889695 32 H 1.080210 3.134448 4.462126 4.884479 5.443155 33 H 3.150011 1.080287 2.876186 4.058928 4.419188 34 H 5.158954 5.481570 4.171697 2.768380 2.226661 35 H 7.438308 6.928346 6.317246 5.342629 3.791066 36 H 5.962893 4.893759 2.760787 2.185909 2.209894 37 H 9.275911 9.324069 7.023689 5.725013 5.841734 38 H 11.208081 10.977477 8.574760 7.378836 7.371370 39 H 13.433038 12.999610 10.596350 9.473776 9.322395 40 H 12.409213 11.385419 9.264899 8.416916 7.934606 41 H 9.933486 8.985719 6.839074 5.935688 5.484839 42 H 4.143982 2.665994 1.087397 2.175499 2.896546 43 H 3.893550 3.176322 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726959 4.044953 3.616468 2.649925 22 C 3.095912 4.133868 4.643433 4.573456 3.880562 23 C 4.720562 5.567108 6.300250 6.604447 6.139450 24 C 4.841451 5.576957 5.999932 6.180772 5.785545 25 C 6.105055 6.668317 6.902489 7.107728 6.857849 26 C 7.184189 7.737086 8.085355 8.398095 8.165700 27 C 8.393837 8.844601 9.059859 9.373586 9.231174 28 C 8.669910 9.021839 9.011136 9.236465 9.178253 29 C 7.809809 8.134473 7.976020 8.089097 8.044961 30 C 6.494082 6.916437 6.853553 6.941264 6.801728 31 C 10.038462 10.319814 10.226120 10.455869 10.464138 32 H 5.612703 6.269258 6.959897 6.533132 5.690491 33 H 5.522178 6.127739 6.006433 4.885315 3.868628 34 H 1.082889 2.109502 3.402440 3.828513 3.433377 35 H 3.300785 2.195729 1.088200 2.160754 3.330643 36 H 3.478941 4.381287 4.359025 3.684825 2.728060 37 H 5.538021 6.326388 7.149641 7.561293 7.141939 38 H 7.236455 7.864323 8.396437 8.771404 8.475785 39 H 9.260458 9.713310 10.000791 10.371236 10.228805 40 H 8.305090 8.541678 8.202142 8.234288 8.265148 41 H 5.936155 6.332396 6.118610 6.072579 5.934868 42 H 4.305813 5.242898 5.254458 4.231882 2.933982 43 H 4.676036 5.872257 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097035 4.721658 3.024830 2.507393 1.400824 27 C 7.281679 5.973541 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209432 4.268415 2.793507 29 C 6.486407 5.516678 4.953249 3.764002 2.421446 30 C 5.125056 4.130577 3.771791 2.484878 1.400292 31 C 8.829907 7.726985 6.623698 5.706799 4.231903 32 H 6.320218 7.339353 9.052710 9.475911 10.908690 33 H 4.999404 6.450242 8.783482 8.595313 9.769734 34 H 2.968771 3.076150 4.279147 4.701666 6.052651 35 H 4.842932 5.244574 6.654004 6.264942 6.981825 36 H 1.085542 2.129428 4.483872 3.906920 4.937878 37 H 4.931126 3.482382 1.080023 2.211394 2.944257 38 H 6.291932 4.839899 2.725375 2.734147 2.161375 39 H 8.227246 6.869130 5.071574 4.655329 3.406622 40 H 6.949361 6.155325 5.896413 4.634549 3.406265 41 H 4.466916 3.730112 4.035693 2.673466 2.145541 42 H 2.752523 4.145138 6.480888 6.199320 7.341432 43 H 3.077337 4.102063 6.081193 6.113110 7.381807 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926384 13.249435 13.639022 12.769214 11.391949 33 H 11.047022 12.169974 12.157116 11.016445 9.767266 34 H 6.985947 8.266515 8.714470 7.997212 6.665126 35 H 8.114353 8.972830 8.842753 7.825065 6.828453 36 H 6.256496 7.319968 7.303550 6.217661 4.927887 37 H 2.914791 4.248419 5.283672 5.309351 4.310938 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599626 9.713056 9.737734 8.653309 7.387263 43 H 8.470765 9.682918 9.934995 9.031895 7.721382 31 32 33 34 35 31 C 0.000000 32 H 15.054174 0.000000 33 H 13.448193 4.165531 0.000000 34 H 10.112832 5.561691 6.092764 0.000000 35 H 9.972552 8.003774 6.997630 4.185578 0.000000 36 H 8.622638 6.889620 4.865453 3.979352 5.083128 37 H 6.626404 9.743004 9.761306 4.968416 7.445105 38 H 4.587855 11.772497 11.255817 6.877736 8.490603 39 H 2.672164 14.060654 13.148288 9.052553 9.897670 40 H 2.673248 13.250258 11.202922 8.612482 7.985640 41 H 4.602988 10.766423 8.885858 6.258054 6.131392 42 H 11.045237 5.193493 2.568673 4.792613 6.215871 43 H 11.294533 4.798117 3.534782 4.763701 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605908 2.255503 0.000000 39 H 8.319490 4.703004 2.462461 0.000000 40 H 6.540986 6.331141 4.957396 4.298185 0.000000 41 H 4.124316 4.781613 4.293615 4.957497 2.485961 42 H 2.492206 7.489582 8.827452 10.680037 8.921693 43 H 3.227047 6.963879 8.499338 10.550178 9.473371 41 42 43 41 H 0.000000 42 H 6.571560 0.000000 43 H 7.097902 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256896 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7054488363 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000025 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3428 2590. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1217 342. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001557 -0.000000445 -0.000000069 2 9 -0.000000570 -0.000001980 0.000000420 3 9 -0.000001652 0.000001361 -0.000000102 4 8 0.000001066 0.000000772 -0.000000238 5 1 0.000001134 0.000000942 -0.000000285 6 7 -0.000000541 0.000002512 -0.000000366 7 7 0.000000521 0.000001810 -0.000000368 8 7 -0.000000067 0.000002135 -0.000000359 9 7 0.000000179 -0.000000160 0.000000014 10 7 -0.000000196 -0.000002277 0.000000380 11 6 0.000000238 0.000002039 -0.000000373 12 6 -0.000000760 0.000002553 -0.000000384 13 6 -0.000000031 0.000002017 -0.000000356 14 6 0.000000204 0.000001015 -0.000000170 15 6 -0.000000470 0.000000272 0.000000028 16 6 -0.000000261 -0.000000591 0.000000104 17 6 -0.000000910 -0.000001159 0.000000271 18 6 -0.000001758 -0.000000994 0.000000379 19 6 -0.000002167 -0.000000203 0.000000242 20 6 -0.000001516 0.000000539 0.000000091 21 6 -0.000000026 0.000000639 -0.000000113 22 6 0.000000450 0.000000035 -0.000000041 23 6 0.000001591 -0.000000930 -0.000000008 24 6 0.000000840 -0.000000750 0.000000033 25 6 0.000000608 -0.000001074 0.000000135 26 6 0.000001279 -0.000001536 0.000000071 27 6 0.000001005 -0.000002053 0.000000136 28 6 0.000000215 -0.000001734 0.000000179 29 6 -0.000000357 -0.000001110 0.000000109 30 6 -0.000000229 -0.000000959 0.000000130 31 6 -0.000000123 -0.000001861 0.000000674 32 1 0.000000600 0.000001878 -0.000000386 33 1 -0.000001335 0.000002845 -0.000000357 34 1 0.000000485 -0.000000770 0.000000077 35 1 -0.000002166 -0.000001637 0.000000499 36 1 -0.000000561 0.000001020 -0.000000116 37 1 0.000002186 -0.000001354 0.000000012 38 1 0.000001925 -0.000001649 0.000000094 39 1 0.000001517 -0.000002220 0.000000262 40 1 -0.000001109 -0.000001051 0.000000345 41 1 -0.000000727 -0.000000548 0.000000197 42 1 -0.000000626 0.000002253 -0.000000318 43 1 0.000000560 0.000002410 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002845 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 0.000000330 RMS 0.000000039 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 45 DE= -3.23D-11 DEPred=-2.39D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00207 0.00225 0.00355 0.01057 0.01107 Eigenvalues --- 0.01303 0.01533 0.01582 0.01712 0.01797 Eigenvalues --- 0.01837 0.01890 0.01919 0.02041 0.02087 Eigenvalues --- 0.02103 0.02146 0.02153 0.02186 0.02192 Eigenvalues --- 0.02205 0.02216 0.02246 0.02374 0.02409 Eigenvalues --- 0.02508 0.02516 0.02553 0.02600 0.02646 Eigenvalues --- 0.03111 0.03326 0.04696 0.05336 0.05702 Eigenvalues --- 0.05879 0.05975 0.06487 0.07352 0.07497 Eigenvalues --- 0.08269 0.09117 0.09329 0.10316 0.12429 Eigenvalues --- 0.13075 0.13933 0.15805 0.15893 0.15991 Eigenvalues --- 0.15993 0.16003 0.16008 0.16063 0.16109 Eigenvalues --- 0.16646 0.16996 0.17769 0.20614 0.21327 Eigenvalues --- 0.21988 0.22199 0.22878 0.22991 0.23703 Eigenvalues --- 0.23773 0.24144 0.24312 0.24617 0.24966 Eigenvalues --- 0.25003 0.25296 0.26010 0.26423 0.28358 Eigenvalues --- 0.29381 0.29914 0.30822 0.31474 0.32900 Eigenvalues --- 0.33213 0.33545 0.34364 0.34614 0.34957 Eigenvalues --- 0.35048 0.35185 0.35251 0.35304 0.35401 Eigenvalues --- 0.35432 0.35486 0.35573 0.35690 0.35899 Eigenvalues --- 0.36007 0.36194 0.37131 0.40108 0.42067 Eigenvalues --- 0.42502 0.43792 0.45773 0.46085 0.46376 Eigenvalues --- 0.47025 0.47825 0.48254 0.48845 0.49638 Eigenvalues --- 0.50673 0.50960 0.52110 0.52721 0.53755 Eigenvalues --- 0.54738 0.55511 0.56986 0.58819 0.61183 Eigenvalues --- 0.64850 0.67721 1.29912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.28952316D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.07247085D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 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R35 2.04095 -0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 -0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 -0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 -0.00000 0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 -0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 -0.00000 0.00000 0.00000 0.00000 1.79382 A5 1.91075 0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27655 0.00000 0.00000 -0.00000 -0.00000 2.27655 A8 1.95004 -0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 -0.00000 -0.00000 2.00036 A10 2.15819 -0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 -0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 -0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97810 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 -0.00000 0.00000 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0.00000 -0.00597 D96 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12777 0.00000 0.00000 0.00000 0.00000 3.12778 D100 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D103 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 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 0.000024 0.000004 NO Predicted change in Energy=-1.114386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584668 5.330243 7.265223 2 9 0 -1.125428 7.963625 3.821247 3 9 0 3.877684 9.621053 3.833765 4 8 0 3.100409 5.639142 4.899515 5 1 0 3.273690 5.388921 3.970150 6 7 0 5.295557 7.402844 0.961012 7 7 0 4.412869 6.002115 2.487227 8 7 0 4.967168 7.072511 3.096484 9 7 0 2.037922 7.548859 8.475190 10 7 0 -0.336822 9.378631 15.477727 11 6 0 4.632023 6.248148 1.207801 12 6 0 5.484380 7.896155 2.171177 13 6 0 4.926709 7.188472 4.545407 14 6 0 3.519870 6.944323 5.056011 15 6 0 2.407637 8.020038 4.911260 16 6 0 1.048159 7.531959 4.566394 17 6 0 0.103970 8.391316 4.140004 18 6 0 0.340253 9.823135 4.264357 19 6 0 1.629361 10.190988 4.202199 20 6 0 2.656445 9.360457 4.347688 21 6 0 3.044780 7.597286 6.287411 22 6 0 2.261863 6.935261 7.351268 23 6 0 0.958204 5.544097 8.847046 24 6 0 1.299543 6.773122 9.341387 25 6 0 0.947525 7.316333 10.666803 26 6 0 0.338320 6.517534 11.643070 27 6 0 0.004290 7.043593 12.880720 28 6 0 0.282813 8.386630 13.160055 29 6 0 0.896421 9.193136 12.195986 30 6 0 1.225044 8.657209 10.959807 31 6 0 -0.060427 8.936592 14.444077 32 1 0 4.301018 5.570810 0.434173 33 1 0 5.970556 8.826993 2.424541 34 1 0 0.817730 6.479328 4.673715 35 1 0 -0.478063 10.458541 4.597221 36 1 0 3.667902 8.390616 6.688347 37 1 0 0.377345 4.763359 9.315553 38 1 0 0.129539 5.472176 11.442386 39 1 0 -0.466227 6.422541 13.634549 40 1 0 1.110412 10.232206 12.420027 41 1 0 1.700309 9.271535 10.204370 42 1 0 5.298532 8.173804 4.816152 43 1 0 5.571049 6.420359 4.982497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112757 0.000000 3 F 5.953476 5.270517 0.000000 4 O 2.826564 4.942022 4.194710 0.000000 5 H 3.703207 5.099364 4.277190 0.977934 0.000000 6 N 7.603252 7.051558 3.896604 4.841604 4.147137 7 N 5.592797 6.024937 3.898244 2.770097 1.967943 8 N 5.644039 6.199926 2.868035 2.964836 2.542761 9 N 2.567434 5.642518 5.405695 4.190626 5.146633 10 N 9.355576 11.768503 12.385584 11.734432 12.703460 11 C 6.842607 6.551428 4.340645 4.042954 3.195921 12 C 6.909483 6.812991 2.884605 4.268636 3.796008 13 C 4.692510 6.144399 2.743053 2.420990 2.510335 14 C 3.351250 4.913492 2.964254 1.379832 1.912844 15 C 3.667890 3.697818 2.425960 2.479665 2.925493 16 C 3.524070 2.337960 3.592669 2.811664 3.146602 17 C 4.618401 1.340128 3.980823 4.138836 4.369251 18 C 5.544352 2.408805 3.569267 5.052493 5.324834 19 C 5.745516 3.563023 2.348516 4.834205 5.081094 20 C 5.089532 4.065813 1.350353 3.788113 4.036908 21 C 2.868366 4.858684 3.287817 2.400766 3.209201 22 C 1.744156 4.999232 4.711389 2.897271 3.853170 23 C 1.714746 5.954351 7.090692 4.492335 5.400894 24 C 2.544338 6.145708 6.715015 4.925368 5.887567 25 C 3.990144 7.181765 7.783828 6.380399 7.346503 26 C 4.704103 8.087932 9.118343 7.340043 8.292397 27 C 6.080047 9.175880 10.173194 8.675141 9.634582 28 C 6.766489 9.453857 10.071077 9.150085 10.118594 29 C 6.301433 8.702633 8.888070 8.409930 9.369516 30 C 4.984775 7.547504 7.664592 7.025159 7.983355 31 C 8.200491 10.720327 11.338251 10.581244 11.550128 32 H 7.355248 6.829652 5.304801 4.624437 3.686682 33 H 7.409148 7.283487 2.645101 4.952336 4.634904 34 H 2.936750 2.589537 4.465341 2.442851 2.777720 35 H 6.137795 2.691806 4.500753 6.010278 6.337973 36 H 3.746802 5.601660 3.115546 3.330552 4.068681 37 H 2.445985 6.533562 8.117855 5.261508 6.111749 38 H 4.425634 8.115665 9.442080 7.187705 8.107214 39 H 6.779941 9.955419 11.187288 9.467598 10.414218 40 H 7.129247 9.169758 9.041858 9.034070 9.976853 41 H 4.917900 7.102089 6.741493 6.579973 7.511039 42 H 5.279827 6.503943 2.253536 3.356070 3.545600 43 H 4.721273 6.969431 3.798883 2.592537 2.714142 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191238 6.624839 6.143115 0.000000 10 N 15.695937 14.237750 13.665492 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431141 12 C 1.320421 2.198957 1.342420 7.193001 14.599602 13 C 3.609695 2.430552 1.454119 4.890620 12.329524 14 C 4.486906 2.878169 2.439436 3.775237 11.375943 15 C 4.932085 3.737500 3.277562 3.613904 11.001275 16 C 5.572777 4.240829 4.210743 4.032196 11.152827 17 C 6.167305 5.196784 5.145763 4.821177 11.389163 18 C 6.428448 5.860425 5.508012 5.077945 11.242583 19 C 5.632055 5.313728 4.699836 5.040459 11.474464 20 C 4.718764 4.221943 3.484200 4.549806 11.525526 21 C 5.785701 4.342538 3.762044 2.408835 9.953408 22 C 7.089239 5.399675 5.043877 1.299943 8.874827 23 C 9.190054 7.252019 7.174733 2.307192 7.768312 24 C 9.305663 7.567481 7.248442 1.377414 6.864476 25 C 10.635565 8.980047 8.574771 2.458902 5.389584 26 C 11.809502 10.034793 9.735418 3.740019 4.831800 27 C 13.046303 11.337767 10.970974 4.878488 3.509018 28 C 13.225434 11.689848 11.177904 5.072497 2.596077 29 C 12.197630 10.807776 10.191612 4.225044 3.510715 30 C 10.868230 9.433789 8.851362 2.839460 4.834405 31 C 14.588763 13.099153 12.550673 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584419 16.196221 33 H 2.150754 3.226493 2.129907 7.328683 14.507687 34 H 5.889650 4.234795 4.478544 4.133277 11.245694 35 H 7.476228 6.945000 6.585434 5.462149 10.934878 36 H 6.035506 4.889717 4.040665 2.560897 9.709129 37 H 10.047589 8.027827 8.066937 3.350035 7.731957 38 H 11.843750 9.940957 9.778435 4.093750 5.635767 39 H 13.956278 12.175595 11.874133 5.844513 3.486047 40 H 12.523169 11.289837 10.572922 4.860284 3.488926 41 H 10.092447 8.809165 8.125891 2.464074 5.654173 42 H 3.931475 3.305227 2.068794 4.940717 12.119323 43 H 4.148917 2.782568 2.084951 5.094644 12.401781 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617672 1.516418 0.000000 15 C 4.669378 4.121862 2.677886 1.554084 0.000000 16 C 5.076652 5.054677 3.893787 2.587353 1.485037 17 C 5.804675 5.750676 4.986983 3.821156 2.457553 18 C 6.367288 5.878494 5.296793 4.361678 2.818460 19 C 5.790371 4.924681 4.472740 3.852772 2.412780 20 C 4.842341 3.857278 3.148129 2.661753 1.475209 21 C 5.490168 4.794200 2.596799 1.472554 1.574313 22 C 6.620572 6.175862 3.877935 2.617416 2.674254 23 C 8.505921 8.401527 6.079235 4.784841 4.870477 24 C 8.805466 8.377707 6.027460 4.829452 4.733783 25 C 10.207314 9.648570 7.302174 6.183553 5.979415 26 C 11.287306 10.867349 8.478225 7.327602 7.201171 27 C 12.581959 12.060371 9.681355 8.578766 8.381040 28 C 12.897484 12.167674 9.859691 8.845016 8.525954 29 C 11.973633 11.100825 8.876556 7.932142 7.531744 30 C 10.607200 9.795977 7.550102 6.561632 6.195921 31 C 14.298456 13.507460 11.221013 10.243215 9.889693 32 H 1.080210 3.134448 4.462127 4.884478 5.443153 33 H 3.150011 1.080287 2.876185 4.058934 4.419201 34 H 5.158957 5.481580 4.171698 2.768380 2.226662 35 H 7.438317 6.928364 6.317246 5.342628 3.791066 36 H 5.962892 4.893762 2.760786 2.185909 2.209894 37 H 9.275911 9.324072 7.023687 5.725012 5.841733 38 H 11.208087 10.977490 8.574778 7.378844 7.371359 39 H 13.433042 12.999621 10.596363 9.473781 9.322385 40 H 12.409209 11.385414 9.264884 8.416911 7.934612 41 H 9.933482 8.985713 6.839054 5.935681 5.484849 42 H 4.143981 2.665993 1.087397 2.175499 2.896543 43 H 3.893553 3.176319 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746064 2.359980 1.342005 0.000000 20 C 2.444958 2.738155 2.363421 1.328853 0.000000 21 C 2.636791 3.726957 4.044950 3.616465 2.649925 22 C 3.095909 4.133862 4.643427 4.573451 3.880563 23 C 4.720558 5.567101 6.300243 6.604442 6.139450 24 C 4.841445 5.576946 5.999920 6.180764 5.785544 25 C 6.105048 6.668304 6.902474 7.107718 6.857847 26 C 7.184168 7.737052 8.085320 8.398072 8.165691 27 C 8.393818 8.844570 9.059825 9.373563 9.231166 28 C 8.669904 9.021825 9.011120 9.236454 9.178251 29 C 7.809815 8.134478 7.976023 8.089100 8.044965 30 C 6.494090 6.916445 6.853560 6.941269 6.801734 31 C 10.038455 10.319800 10.226104 10.455858 10.464136 32 H 5.612704 6.269263 6.959902 6.533133 5.690487 33 H 5.522195 6.127762 6.006458 4.885338 3.868645 34 H 1.082889 2.109502 3.402441 3.828511 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381286 4.359023 3.684824 2.728063 37 H 5.538019 6.326383 7.149636 7.561289 7.141939 38 H 7.236424 7.864274 8.396388 8.771372 8.475773 39 H 9.260432 9.713268 10.000747 10.371206 10.228794 40 H 8.305104 8.541696 8.202160 8.234301 8.265157 41 H 5.936177 6.332425 6.118640 6.072601 5.934882 42 H 4.305812 5.242897 5.254456 4.231878 2.933979 43 H 4.676038 5.872258 6.281388 5.510301 4.188326 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540167 1.475033 0.000000 26 C 6.097038 4.721660 3.024828 2.507393 1.400824 27 C 7.281681 5.973543 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209433 4.268416 2.793508 29 C 6.486404 5.516677 4.953252 3.764002 2.421447 30 C 5.125052 4.130575 3.771794 2.484878 1.400292 31 C 8.829907 7.726985 6.623699 5.706800 4.231904 32 H 6.320217 7.339352 9.052709 9.475910 10.908689 33 H 4.999411 6.450248 8.783487 8.595319 9.769740 34 H 2.968771 3.076148 4.279145 4.701662 6.052646 35 H 4.842927 5.244565 6.653993 6.264926 6.981804 36 H 1.085542 2.129428 4.483872 3.906920 4.937878 37 H 4.931125 3.482382 1.080023 2.211394 2.944258 38 H 6.291938 4.839903 2.725371 2.734148 2.161375 39 H 8.227249 6.869132 5.071573 4.655329 3.406622 40 H 6.949357 6.155322 5.896416 4.634550 3.406265 41 H 4.466909 3.730108 4.035696 2.673466 2.145541 42 H 2.752521 4.145137 6.480887 6.199320 7.341432 43 H 3.077335 4.102062 6.081193 6.113111 7.381807 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407872 1.399768 0.000000 29 C 2.788555 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724330 32 H 11.926384 13.249434 13.639021 12.769212 11.391947 33 H 11.047034 12.169985 12.157122 11.016445 9.767266 34 H 6.985929 8.266500 8.714465 7.997219 6.665135 35 H 8.114308 8.972786 8.842730 7.825067 6.828460 36 H 6.256503 7.319973 7.303550 6.217654 4.927879 37 H 2.914787 4.248418 5.283675 5.309356 4.310943 38 H 1.084729 2.133974 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599636 9.713065 9.737733 8.653298 7.387251 43 H 8.470781 9.682931 9.934995 9.031880 7.721366 31 32 33 34 35 31 C 0.000000 32 H 15.054173 0.000000 33 H 13.448198 4.165531 0.000000 34 H 10.112828 5.561692 6.092777 0.000000 35 H 9.972529 8.003780 6.997655 4.185578 0.000000 36 H 8.622637 6.889619 4.865459 3.979352 5.083123 37 H 6.626408 9.743003 9.761311 4.968415 7.445098 38 H 4.587855 11.772498 11.255834 6.877708 8.490541 39 H 2.672165 14.060654 13.148302 9.052531 9.897612 40 H 2.673249 13.250256 11.202918 8.612497 7.985660 41 H 4.602988 10.766420 8.885852 6.258076 6.131427 42 H 11.045236 5.193492 2.568673 4.792612 6.215867 43 H 11.294532 4.798121 3.534775 4.763703 7.283344 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605920 2.255492 0.000000 39 H 8.319498 4.703001 2.462460 0.000000 40 H 6.540975 6.331147 4.957396 4.298186 0.000000 41 H 4.124300 4.781619 4.293615 4.957497 2.485961 42 H 2.492203 7.489581 8.827471 10.680051 8.921675 43 H 3.227043 6.963877 8.499367 10.550199 9.473347 41 42 43 41 H 0.000000 42 H 6.571538 0.000000 43 H 7.097872 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256896 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7054534188 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000035 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2648. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2268 214. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2648. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1794 1303. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001535 -0.000000388 -0.000000169 2 9 -0.000000653 -0.000002013 0.000000384 3 9 -0.000001758 0.000001342 0.000000016 4 8 0.000001009 0.000000756 -0.000000159 5 1 0.000001163 0.000000922 -0.000000336 6 7 -0.000000618 0.000002497 -0.000000336 7 7 0.000000587 0.000001723 -0.000000396 8 7 -0.000000103 0.000002230 -0.000000284 9 7 0.000000223 -0.000000345 -0.000000025 10 7 -0.000000227 -0.000002266 0.000000370 11 6 0.000000262 0.000002065 -0.000000389 12 6 -0.000000744 0.000002513 -0.000000431 13 6 -0.000000044 0.000001989 -0.000000345 14 6 0.000000292 0.000001210 -0.000000225 15 6 -0.000000604 0.000000239 -0.000000148 16 6 -0.000000238 -0.000000549 0.000000146 17 6 -0.000000800 -0.000001121 0.000000331 18 6 -0.000001910 -0.000001334 0.000000365 19 6 -0.000001923 0.000000142 0.000000164 20 6 -0.000001414 0.000000329 0.000000115 21 6 -0.000000105 0.000000543 0.000000028 22 6 0.000000535 0.000000156 -0.000000005 23 6 0.000001599 -0.000000929 0.000000034 24 6 0.000000847 -0.000000642 0.000000011 25 6 0.000000610 -0.000001063 0.000000153 26 6 0.000001298 -0.000001508 0.000000126 27 6 0.000001113 -0.000001737 0.000000280 28 6 0.000000174 -0.000001726 0.000000195 29 6 -0.000000536 -0.000001249 0.000000297 30 6 -0.000000290 -0.000000934 0.000000195 31 6 0.000000035 -0.000002037 0.000000335 32 1 0.000000619 0.000001889 -0.000000393 33 1 -0.000001374 0.000002870 -0.000000356 34 1 0.000000496 -0.000000726 0.000000082 35 1 -0.000002194 -0.000001560 0.000000508 36 1 -0.000000567 0.000001045 -0.000000156 37 1 0.000002138 -0.000001396 0.000000038 38 1 0.000001975 -0.000001721 0.000000104 39 1 0.000001594 -0.000002236 0.000000228 40 1 -0.000001168 -0.000001085 0.000000286 41 1 -0.000000785 -0.000000521 0.000000158 42 1 -0.000000618 0.000002243 -0.000000329 43 1 0.000000568 0.000002383 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002870 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 0.000000248 RMS 0.000000055 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 46 DE= 3.77D-11 DEPred=-1.11D-11 R=-3.39D+00 Trust test=-3.39D+00 RLast= 9.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00113 0.00239 0.00370 0.01056 0.01131 Eigenvalues --- 0.01327 0.01531 0.01583 0.01725 0.01796 Eigenvalues --- 0.01837 0.01891 0.01924 0.02048 0.02089 Eigenvalues --- 0.02103 0.02146 0.02152 0.02185 0.02192 Eigenvalues --- 0.02206 0.02217 0.02249 0.02376 0.02405 Eigenvalues --- 0.02509 0.02525 0.02553 0.02602 0.02643 Eigenvalues --- 0.03126 0.03365 0.04673 0.05372 0.05743 Eigenvalues --- 0.05885 0.06058 0.06510 0.07341 0.07555 Eigenvalues --- 0.08298 0.09150 0.09359 0.10677 0.12551 Eigenvalues --- 0.13124 0.14201 0.15806 0.15895 0.15993 Eigenvalues --- 0.15995 0.16003 0.16008 0.16064 0.16115 Eigenvalues --- 0.16638 0.17135 0.17784 0.20615 0.21477 Eigenvalues --- 0.21994 0.22227 0.22881 0.22987 0.23704 Eigenvalues --- 0.23787 0.24129 0.24313 0.24616 0.24996 Eigenvalues --- 0.25016 0.25364 0.26050 0.26483 0.28458 Eigenvalues --- 0.29509 0.29911 0.30986 0.31651 0.32935 Eigenvalues --- 0.33251 0.33562 0.34367 0.34614 0.34970 Eigenvalues --- 0.35051 0.35185 0.35253 0.35305 0.35400 Eigenvalues --- 0.35432 0.35493 0.35574 0.35690 0.35900 Eigenvalues --- 0.36010 0.36211 0.37135 0.40143 0.42068 Eigenvalues --- 0.42501 0.43988 0.45774 0.46106 0.46378 Eigenvalues --- 0.47046 0.47834 0.48291 0.48947 0.49601 Eigenvalues --- 0.50711 0.51059 0.52143 0.52744 0.53822 Eigenvalues --- 0.54795 0.55537 0.57016 0.58809 0.61194 Eigenvalues --- 0.64874 0.67659 1.29925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-7.59691831D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33842 0.66158 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 -0.00000 0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 0.00000 2.45654 R14 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 -0.00000 -0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 -0.00000 0.00000 -0.00000 0.00000 2.04130 R17 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 -0.00000 -0.00000 0.00000 0.00000 2.86561 R19 2.05488 0.00000 -0.00000 0.00000 -0.00000 2.05488 R20 2.06683 0.00000 -0.00000 0.00000 0.00000 2.06683 R21 2.93679 -0.00000 0.00000 -0.00000 0.00000 2.93679 R22 2.78272 0.00000 -0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 -0.00000 0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 -0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 0.00000 0.00000 0.00000 0.00000 2.97502 R26 2.54363 -0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 -0.00000 0.00000 -0.00000 2.04636 R28 2.75239 -0.00000 -0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 0.00000 0.00000 0.00000 0.00000 2.53602 R30 2.05640 0.00000 0.00000 -0.00000 0.00000 2.05640 R31 2.51117 0.00000 0.00000 0.00000 0.00000 2.51117 R32 2.79208 -0.00000 -0.00000 -0.00000 -0.00000 2.79208 R33 2.05138 -0.00000 0.00000 -0.00000 0.00000 2.05138 R34 2.58512 0.00000 -0.00000 0.00000 -0.00000 2.58512 R35 2.04095 0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 -0.00000 -0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 -0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R41 2.64518 -0.00000 -0.00000 0.00000 -0.00000 2.64518 R42 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 R43 2.64318 -0.00000 -0.00000 0.00000 0.00000 2.64318 R44 2.71818 -0.00000 -0.00000 0.00000 0.00000 2.71818 R45 2.62076 -0.00000 -0.00000 0.00000 -0.00000 2.62076 R46 2.04898 -0.00000 -0.00000 0.00000 -0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 0.00000 2.04751 A1 1.55237 -0.00000 0.00000 -0.00000 0.00000 1.55237 A2 1.87124 0.00000 0.00000 0.00000 0.00000 1.87124 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-0.00000 0.00000 0.01828 D91 0.00746 -0.00000 0.00000 0.00000 0.00000 0.00746 D92 -3.12402 0.00000 0.00000 0.00000 0.00000 -3.12402 D93 3.13493 -0.00000 -0.00000 0.00000 -0.00000 3.13493 D94 -0.00541 0.00000 -0.00000 0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D99 3.12778 -0.00000 -0.00000 -0.00000 -0.00000 3.12778 D100 -0.00892 -0.00000 -0.00000 -0.00000 -0.00000 -0.00892 D101 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D102 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D103 3.13538 -0.00000 -0.00000 -0.00000 -0.00000 3.13538 D104 -0.00335 -0.00000 -0.00000 0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D109 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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 0.000016 0.000004 NO Predicted change in Energy=-2.565462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584655 5.330248 7.265219 2 9 0 -1.125423 7.963638 3.821234 3 9 0 3.877695 9.621053 3.833776 4 8 0 3.100402 5.639143 4.899515 5 1 0 3.273686 5.388920 3.970151 6 7 0 5.295553 7.402841 0.961014 7 7 0 4.412871 6.002108 2.487229 8 7 0 4.967167 7.072506 3.096487 9 7 0 2.037921 7.548859 8.475191 10 7 0 -0.336818 9.378626 15.477731 11 6 0 4.632024 6.248143 1.207804 12 6 0 5.484376 7.896152 2.171180 13 6 0 4.926709 7.188466 4.545410 14 6 0 3.519867 6.944322 5.056012 15 6 0 2.407639 8.020041 4.911259 16 6 0 1.048160 7.531966 4.566389 17 6 0 0.103975 8.391326 4.139995 18 6 0 0.340262 9.823143 4.264349 19 6 0 1.629371 10.190995 4.202195 20 6 0 2.656451 9.360460 4.347690 21 6 0 3.044778 7.597286 6.287412 22 6 0 2.261858 6.935263 7.351267 23 6 0 0.958193 5.544102 8.847043 24 6 0 1.299539 6.773124 9.341387 25 6 0 0.947524 7.316333 10.666804 26 6 0 0.338345 6.517525 11.643080 27 6 0 0.004317 7.043583 12.880732 28 6 0 0.282815 8.386627 13.160058 29 6 0 0.896398 9.193141 12.195979 30 6 0 1.225019 8.657215 10.959800 31 6 0 -0.060424 8.936587 14.444081 32 1 0 4.301020 5.570804 0.434175 33 1 0 5.970549 8.826992 2.424543 34 1 0 0.817727 6.479335 4.673710 35 1 0 -0.478053 10.458552 4.597208 36 1 0 3.667901 8.390614 6.688349 37 1 0 0.377329 4.763366 9.315549 38 1 0 0.129586 5.472162 11.442403 39 1 0 -0.466180 6.422524 13.634567 40 1 0 1.110370 10.232216 12.420014 41 1 0 1.700265 9.271548 10.204355 42 1 0 5.298536 8.173795 4.816157 43 1 0 5.571044 6.420349 4.982499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112758 0.000000 3 F 5.953473 5.270519 0.000000 4 O 2.826563 4.942020 4.194710 0.000000 5 H 3.703206 5.099363 4.277193 0.977934 0.000000 6 N 7.603250 7.051545 3.896607 4.841602 4.147135 7 N 5.592798 6.024937 3.898252 2.770098 1.967943 8 N 5.644039 6.199921 2.868037 2.964836 2.542760 9 N 2.567434 5.642526 5.405691 4.190625 5.146633 10 N 9.355575 11.768518 12.385580 11.734431 12.703460 11 C 6.842607 6.551422 4.340653 4.042954 3.195921 12 C 6.909480 6.812978 2.884603 4.268634 3.796006 13 C 4.692511 6.144397 2.743052 2.420989 2.510333 14 C 3.351250 4.913492 2.964252 1.379832 1.912845 15 C 3.667889 3.697818 2.425959 2.479664 2.925495 16 C 3.524070 2.337960 3.592670 2.811663 3.146603 17 C 4.618401 1.340128 3.980825 4.138835 4.369251 18 C 5.544352 2.408805 3.569267 5.052491 5.324834 19 C 5.745517 3.563023 2.348516 4.834205 5.081096 20 C 5.089531 4.065813 1.350353 3.788113 4.036910 21 C 2.868366 4.858685 3.287813 2.400765 3.209201 22 C 1.744156 4.999236 4.711385 2.897270 3.853170 23 C 1.714746 5.954357 7.090689 4.492334 5.400894 24 C 2.544338 6.145718 6.715011 4.925367 5.887567 25 C 3.990144 7.181778 7.783824 6.380397 7.346503 26 C 4.704103 8.087963 9.118340 7.340040 8.292395 27 C 6.080047 9.175909 10.173191 8.675138 9.634580 28 C 6.766488 9.453872 10.071073 9.150084 10.118594 29 C 6.301432 8.702632 8.888064 8.409931 9.369517 30 C 4.984775 7.547500 7.664587 7.025160 7.983356 31 C 8.200490 10.720343 11.338247 10.581243 11.550127 32 H 7.355248 6.829649 5.304810 4.624437 3.686683 33 H 7.409144 7.283470 2.645091 4.952334 4.634901 34 H 2.936749 2.589537 4.465343 2.442850 2.777721 35 H 6.137796 2.691805 4.500753 6.010278 6.337974 36 H 3.746803 5.601661 3.115538 3.330552 4.068681 37 H 2.445985 6.533567 8.117852 5.261508 6.111749 38 H 4.425634 8.115708 9.442078 7.187699 8.107209 39 H 6.779941 9.955458 11.187285 9.467594 10.414215 40 H 7.129246 9.169746 9.041852 9.034072 9.976855 41 H 4.917899 7.102069 6.741486 6.579976 7.511042 42 H 5.279827 6.503944 2.253534 3.356070 3.545599 43 H 4.721274 6.969429 3.798882 2.592536 2.714139 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191236 6.624841 6.143114 0.000000 10 N 15.695936 14.237751 13.665492 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431142 12 C 1.320421 2.198957 1.342420 7.192998 14.599600 13 C 3.609695 2.430552 1.454119 4.890619 12.329524 14 C 4.486904 2.878171 2.439436 3.775237 11.375943 15 C 4.932081 3.737504 3.277561 3.613905 11.001278 16 C 5.572769 4.240832 4.210740 4.032201 11.152834 17 C 6.167294 5.196786 5.145759 4.821184 11.389176 18 C 6.428436 5.860427 5.508008 5.077953 11.242597 19 C 5.632047 5.313732 4.699835 5.040465 11.474474 20 C 4.718760 4.221948 3.484200 4.549807 11.525529 21 C 5.785699 4.342540 3.762044 2.408835 9.953408 22 C 7.089237 5.399677 5.043877 1.299943 8.874827 23 C 9.190052 7.252020 7.174732 2.307192 7.768311 24 C 9.305660 7.567482 7.248441 1.377413 6.864476 25 C 10.635563 8.980048 8.574770 2.458903 5.389583 26 C 11.809498 10.034791 9.735413 3.740017 4.831800 27 C 13.046299 11.337765 10.970969 4.878487 3.509017 28 C 13.225432 11.689849 11.177904 5.072497 2.596077 29 C 12.197630 10.807780 10.191615 4.225045 3.510715 30 C 10.868230 9.433793 8.851365 2.839462 4.834405 31 C 14.588762 13.099155 12.550672 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584420 16.196223 33 H 2.150754 3.226493 2.129907 7.328678 14.507684 34 H 5.889644 4.234797 4.478542 4.133281 11.245698 35 H 7.476216 6.945001 6.585431 5.462160 10.934897 36 H 6.035504 4.889719 4.040665 2.560897 9.709129 37 H 10.047587 8.027829 8.066937 3.350035 7.731955 38 H 11.843743 9.940952 9.778426 4.093747 5.635767 39 H 13.956273 12.175592 11.874127 5.844512 3.486047 40 H 12.523171 11.289843 10.572928 4.860286 3.488926 41 H 10.092448 8.809172 8.125899 2.464078 5.654173 42 H 3.931476 3.305228 2.068794 4.940717 12.119324 43 H 4.148918 2.782564 2.084950 5.094644 12.401780 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617669 1.516418 0.000000 15 C 4.669379 4.121856 2.677887 1.554084 0.000000 16 C 5.076651 5.054668 3.893787 2.587353 1.485037 17 C 5.804671 5.750665 4.986982 3.821155 2.457553 18 C 6.367285 5.878483 5.296793 4.361678 2.818460 19 C 5.790370 4.924671 4.472741 3.852773 2.412781 20 C 4.842343 3.857272 3.148129 2.661753 1.475209 21 C 5.490169 4.794197 2.596799 1.472554 1.574314 22 C 6.620572 6.175859 3.877935 2.617416 2.674254 23 C 8.505920 8.401525 6.079235 4.784841 4.870478 24 C 8.805466 8.377704 6.027459 4.829451 4.733784 25 C 10.207314 9.648567 7.302173 6.183553 5.979418 26 C 11.287304 10.867343 8.478217 7.327599 7.201176 27 C 12.581957 12.060366 9.681349 8.578764 8.381045 28 C 12.897485 12.167672 9.859691 8.845016 8.525957 29 C 11.973635 11.100826 8.876561 7.932144 7.531744 30 C 10.607202 9.795978 7.550108 6.561634 6.195920 31 C 14.298456 13.507458 11.221012 10.243215 9.889696 32 H 1.080210 3.134448 4.462126 4.884479 5.443155 33 H 3.150011 1.080287 2.876186 4.058930 4.419192 34 H 5.158955 5.481573 4.171697 2.768380 2.226661 35 H 7.438313 6.928352 6.317246 5.342629 3.791066 36 H 5.962893 4.893760 2.760787 2.185909 2.209894 37 H 9.275911 9.324070 7.023688 5.725013 5.841734 38 H 11.208083 10.977481 8.574765 7.378838 7.371367 39 H 13.433040 12.999613 10.596353 9.473778 9.322392 40 H 12.409212 11.385417 9.264893 8.416914 7.934609 41 H 9.933485 8.985717 6.839066 5.935686 5.484844 42 H 4.143982 2.665994 1.087397 2.175499 2.896545 43 H 3.893551 3.176322 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746065 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726958 4.044951 3.616466 2.649925 22 C 3.095911 4.133866 4.643431 4.573454 3.880562 23 C 4.720561 5.567106 6.300248 6.604446 6.139450 24 C 4.841449 5.576955 5.999929 6.180770 5.785545 25 C 6.105054 6.668314 6.902485 7.107725 6.857849 26 C 7.184183 7.737076 8.085344 8.398089 8.165698 27 C 8.393832 8.844592 9.059849 9.373579 9.231172 28 C 8.669910 9.021837 9.011133 9.236463 9.178253 29 C 7.809813 8.134477 7.976024 8.089100 8.044963 30 C 6.494087 6.916442 6.853557 6.941268 6.801732 31 C 10.038462 10.319812 10.226118 10.455868 10.464139 32 H 5.612705 6.269261 6.959901 6.533135 5.690491 33 H 5.522183 6.127746 6.006441 4.885322 3.868633 34 H 1.082889 2.109502 3.402440 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381287 4.359024 3.684824 2.728061 37 H 5.538021 6.326387 7.149639 7.561292 7.141939 38 H 7.236445 7.864307 8.396421 8.771393 8.475781 39 H 9.260451 9.713298 10.000778 10.371227 10.228802 40 H 8.305097 8.541687 8.202151 8.234295 8.265153 41 H 5.936164 6.332408 6.118623 6.072588 5.934874 42 H 4.305813 5.242898 5.254457 4.231881 2.933981 43 H 4.676037 5.872257 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097036 4.721659 3.024829 2.507393 1.400824 27 C 7.281680 5.973542 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209432 4.268415 2.793507 29 C 6.486406 5.516678 4.953250 3.764002 2.421447 30 C 5.125055 4.130576 3.771792 2.484877 1.400292 31 C 8.829908 7.726985 6.623698 5.706800 4.231904 32 H 6.320218 7.339353 9.052710 9.475911 10.908690 33 H 4.999406 6.450243 8.783483 8.595314 9.769736 34 H 2.968771 3.076150 4.279147 4.701665 6.052651 35 H 4.842930 5.244571 6.654000 6.264938 6.981820 36 H 1.085542 2.129428 4.483872 3.906920 4.937878 37 H 4.931126 3.482382 1.080023 2.211394 2.944257 38 H 6.291934 4.839901 2.725373 2.734147 2.161375 39 H 8.227247 6.869130 5.071574 4.655329 3.406622 40 H 6.949360 6.155324 5.896414 4.634550 3.406265 41 H 4.466914 3.730111 4.035694 2.673466 2.145541 42 H 2.752522 4.145137 6.480888 6.199320 7.341432 43 H 3.077336 4.102062 6.081193 6.113110 7.381806 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724329 32 H 11.926384 13.249435 13.639022 12.769214 11.391949 33 H 11.047026 12.169977 12.157118 11.016444 9.767266 34 H 6.985942 8.266512 8.714470 7.997216 6.665131 35 H 8.114340 8.972818 8.842748 7.825069 6.828458 36 H 6.256498 7.319969 7.303550 6.217658 4.927884 37 H 2.914789 4.248418 5.283673 5.309352 4.310940 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599629 9.713059 9.737733 8.653304 7.387258 43 H 8.470769 9.682921 9.934993 9.031888 7.721375 31 32 33 34 35 31 C 0.000000 32 H 15.054175 0.000000 33 H 13.448195 4.165531 0.000000 34 H 10.112833 5.561692 6.092767 0.000000 35 H 9.972548 8.003778 6.997637 4.185578 0.000000 36 H 8.622638 6.889620 4.865455 3.979352 5.083126 37 H 6.626405 9.743003 9.761307 4.968417 7.445103 38 H 4.587856 11.772497 11.255822 6.877728 8.490583 39 H 2.672165 14.060654 13.148292 9.052547 9.897653 40 H 2.673249 13.250259 11.202921 8.612490 7.985651 41 H 4.602988 10.766423 8.885855 6.258063 6.131407 42 H 11.045236 5.193493 2.568673 4.792612 6.215870 43 H 11.294531 4.798118 3.534780 4.763702 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605912 2.255499 0.000000 39 H 8.319493 4.703003 2.462460 0.000000 40 H 6.540982 6.331143 4.957396 4.298186 0.000000 41 H 4.124310 4.781615 4.293615 4.957497 2.485961 42 H 2.492205 7.489582 8.827458 10.680041 8.921686 43 H 3.227046 6.963878 8.499347 10.550184 9.473361 41 42 43 41 H 0.000000 42 H 6.571552 0.000000 43 H 7.097891 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256895 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7053706447 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000025 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1977. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2619 2494. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3217 971. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001536 -0.000000363 -0.000000021 2 9 -0.000000547 -0.000001992 0.000000421 3 9 -0.000001580 0.000001374 -0.000000102 4 8 0.000001059 0.000000786 -0.000000231 5 1 0.000001136 0.000000946 -0.000000283 6 7 -0.000000542 0.000002526 -0.000000401 7 7 0.000000550 0.000001811 -0.000000378 8 7 -0.000000103 0.000002139 -0.000000385 9 7 0.000000273 -0.000000109 -0.000000056 10 7 -0.000000203 -0.000002271 0.000000386 11 6 0.000000219 0.000002004 -0.000000342 12 6 -0.000000745 0.000002554 -0.000000332 13 6 -0.000000033 0.000002004 -0.000000340 14 6 0.000000247 0.000001028 -0.000000173 15 6 -0.000000455 0.000000182 0.000000042 16 6 -0.000000300 -0.000000610 0.000000095 17 6 -0.000000929 -0.000001028 0.000000251 18 6 -0.000001720 -0.000001084 0.000000396 19 6 -0.000002244 -0.000000173 0.000000234 20 6 -0.000001567 0.000000568 0.000000100 21 6 -0.000000072 0.000000610 -0.000000082 22 6 0.000000502 0.000000013 -0.000000109 23 6 0.000001596 -0.000001020 -0.000000050 24 6 0.000000779 -0.000000853 0.000000019 25 6 0.000000601 -0.000001068 0.000000168 26 6 0.000001206 -0.000001579 0.000000237 27 6 0.000001081 -0.000001696 0.000000245 28 6 0.000000170 -0.000001676 0.000000316 29 6 -0.000000534 -0.000001283 0.000000413 30 6 -0.000000228 -0.000000812 0.000000228 31 6 0.000000028 -0.000002086 0.000000164 32 1 0.000000603 0.000001875 -0.000000402 33 1 -0.000001346 0.000002862 -0.000000360 34 1 0.000000494 -0.000000780 0.000000084 35 1 -0.000002141 -0.000001640 0.000000490 36 1 -0.000000560 0.000001039 -0.000000132 37 1 0.000002178 -0.000001341 0.000000013 38 1 0.000001935 -0.000001674 0.000000072 39 1 0.000001565 -0.000002209 0.000000181 40 1 -0.000001121 -0.000001115 0.000000282 41 1 -0.000000722 -0.000000529 0.000000139 42 1 -0.000000623 0.000002254 -0.000000322 43 1 0.000000558 0.000002413 -0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002862 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 0.000000238 RMS 0.000000036 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 47 DE= -2.05D-11 DEPred=-2.57D-11 R= 7.98D-01 Trust test= 7.98D-01 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00202 0.00227 0.00352 0.01058 0.01106 Eigenvalues --- 0.01309 0.01531 0.01582 0.01712 0.01796 Eigenvalues --- 0.01837 0.01890 0.01919 0.02043 0.02088 Eigenvalues --- 0.02103 0.02146 0.02153 0.02186 0.02192 Eigenvalues --- 0.02206 0.02216 0.02247 0.02374 0.02409 Eigenvalues --- 0.02506 0.02517 0.02552 0.02600 0.02643 Eigenvalues --- 0.03122 0.03325 0.04698 0.05342 0.05708 Eigenvalues --- 0.05886 0.05984 0.06499 0.07343 0.07504 Eigenvalues --- 0.08275 0.09128 0.09334 0.10397 0.12444 Eigenvalues --- 0.13079 0.13944 0.15803 0.15894 0.15990 Eigenvalues --- 0.15995 0.16003 0.16008 0.16060 0.16114 Eigenvalues --- 0.16643 0.17020 0.17775 0.20620 0.21338 Eigenvalues --- 0.21988 0.22204 0.22881 0.23000 0.23701 Eigenvalues --- 0.23774 0.24160 0.24317 0.24618 0.24972 Eigenvalues --- 0.24997 0.25328 0.26011 0.26437 0.28397 Eigenvalues --- 0.29398 0.29908 0.30794 0.31498 0.32887 Eigenvalues --- 0.33200 0.33525 0.34364 0.34618 0.34963 Eigenvalues --- 0.35055 0.35186 0.35252 0.35308 0.35400 Eigenvalues --- 0.35432 0.35489 0.35569 0.35691 0.35900 Eigenvalues --- 0.36009 0.36206 0.37081 0.40194 0.42115 Eigenvalues --- 0.42503 0.43784 0.45766 0.46027 0.46357 Eigenvalues --- 0.47036 0.47833 0.48271 0.48890 0.49628 Eigenvalues --- 0.50710 0.50991 0.52104 0.52767 0.53811 Eigenvalues --- 0.54765 0.55508 0.56993 0.58823 0.61111 Eigenvalues --- 0.64856 0.67587 1.29910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.07376614D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01584145D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 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R35 2.04095 -0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 -0.00000 -0.00000 2.64318 R44 2.71818 -0.00000 0.00000 -0.00000 -0.00000 2.71818 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 -0.00000 0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 -0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27655 -0.00000 0.00000 -0.00000 -0.00000 2.27655 A8 1.95004 0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 -0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 -0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 -0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 -0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 -0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97810 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00006 0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 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0.00000 0.00000 0.00000 -0.00597 D96 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12778 -0.00000 0.00000 0.00000 0.00000 3.12778 D100 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D103 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14120 0.00000 0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.417156D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584659 5.330246 7.265220 2 9 0 -1.125426 7.963629 3.821238 3 9 0 3.877687 9.621055 3.833770 4 8 0 3.100406 5.639143 4.899515 5 1 0 3.273690 5.388920 3.970151 6 7 0 5.295557 7.402843 0.961014 7 7 0 4.412875 6.002110 2.487229 8 7 0 4.967168 7.072510 3.096486 9 7 0 2.037921 7.548859 8.475190 10 7 0 -0.336814 9.378628 15.477730 11 6 0 4.632029 6.248144 1.207804 12 6 0 5.484378 7.896155 2.171179 13 6 0 4.926709 7.188471 4.545409 14 6 0 3.519868 6.944323 5.056011 15 6 0 2.407637 8.020039 4.911258 16 6 0 1.048158 7.531961 4.566390 17 6 0 0.103971 8.391319 4.139998 18 6 0 0.340255 9.823137 4.264353 19 6 0 1.629362 10.190991 4.202198 20 6 0 2.656445 9.360459 4.347688 21 6 0 3.044777 7.597286 6.287411 22 6 0 2.261859 6.935262 7.351267 23 6 0 0.958196 5.544100 8.847043 24 6 0 1.299540 6.773123 9.341386 25 6 0 0.947524 7.316333 10.666803 26 6 0 0.338327 6.517531 11.643074 27 6 0 0.004300 7.043590 12.880725 28 6 0 0.282817 8.386629 13.160057 29 6 0 0.896416 9.193137 12.195985 30 6 0 1.225037 8.657211 10.959805 31 6 0 -0.060421 8.936590 14.444080 32 1 0 4.301027 5.570804 0.434175 33 1 0 5.970549 8.826996 2.424542 34 1 0 0.817729 6.479330 4.673709 35 1 0 -0.478061 10.458543 4.597215 36 1 0 3.667898 8.390616 6.688348 37 1 0 0.377335 4.763363 9.315550 38 1 0 0.129553 5.472172 11.442391 39 1 0 -0.466210 6.422536 13.634556 40 1 0 1.110402 10.232208 12.420024 41 1 0 1.700295 9.271539 10.204365 42 1 0 5.298532 8.173802 4.816155 43 1 0 5.571047 6.420358 4.982500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112756 0.000000 3 F 5.953475 5.270518 0.000000 4 O 2.826565 4.942022 4.194711 0.000000 5 H 3.703208 5.099366 4.277192 0.977934 0.000000 6 N 7.603252 7.051553 3.896607 4.841603 4.147136 7 N 5.592799 6.024941 3.898250 2.770098 1.967943 8 N 5.644041 6.199925 2.868037 2.964836 2.542760 9 N 2.567434 5.642523 5.405693 4.190626 5.146634 10 N 9.355575 11.768515 12.385581 11.734432 12.703460 11 C 6.842608 6.551429 4.340652 4.042954 3.195921 12 C 6.909482 6.812984 2.884604 4.268634 3.796006 13 C 4.692512 6.144398 2.743053 2.420990 2.510334 14 C 3.351251 4.913492 2.964254 1.379832 1.912844 15 C 3.667889 3.697818 2.425960 2.479664 2.925495 16 C 3.524069 2.337960 3.592669 2.811664 3.146604 17 C 4.618399 1.340128 3.980824 4.138836 4.369253 18 C 5.544349 2.408805 3.569267 5.052492 5.324836 19 C 5.745515 3.563023 2.348516 4.834205 5.081096 20 C 5.089531 4.065813 1.350353 3.788114 4.036910 21 C 2.868367 4.858684 3.287816 2.400766 3.209201 22 C 1.744156 4.999234 4.711387 2.897271 3.853170 23 C 1.714746 5.954353 7.090691 4.492335 5.400895 24 C 2.544338 6.145714 6.715013 4.925368 5.887568 25 C 3.990144 7.181774 7.783826 6.380399 7.346504 26 C 4.704104 8.087947 9.118341 7.340043 8.292398 27 C 6.080048 9.175895 10.173193 8.675140 9.634582 28 C 6.766489 9.453868 10.071074 9.150085 10.118595 29 C 6.301432 8.702639 8.888067 8.409930 9.369517 30 C 4.984775 7.547508 7.664589 7.025160 7.983356 31 C 8.200490 10.720339 11.338249 10.581244 11.550128 32 H 7.355250 6.829656 5.304808 4.624437 3.686682 33 H 7.409147 7.283476 2.645094 4.952335 4.634902 34 H 2.936750 2.589537 4.465342 2.442851 2.777721 35 H 6.137792 2.691806 4.500753 6.010278 6.337975 36 H 3.746803 5.601660 3.115543 3.330552 4.068681 37 H 2.445985 6.533564 8.117854 5.261509 6.111750 38 H 4.425634 8.115683 9.442079 7.187704 8.107213 39 H 6.779941 9.955438 11.187286 9.467597 10.414218 40 H 7.129246 9.169760 9.041855 9.034070 9.976853 41 H 4.917900 7.102087 6.741490 6.579974 7.511040 42 H 5.279828 6.503943 2.253535 3.356070 3.545599 43 H 4.721276 6.969431 3.798883 2.592537 2.714140 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191237 6.624841 6.143115 0.000000 10 N 15.695936 14.237751 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431142 12 C 1.320421 2.198957 1.342420 7.192999 14.599599 13 C 3.609695 2.430552 1.454119 4.890619 12.329522 14 C 4.486905 2.878171 2.439436 3.775237 11.375942 15 C 4.932084 3.737504 3.277562 3.613905 11.001277 16 C 5.572773 4.240833 4.210742 4.032200 11.152833 17 C 6.167301 5.196789 5.145762 4.821181 11.389172 18 C 6.428445 5.860431 5.508012 5.077948 11.242590 19 C 5.632053 5.313735 4.699837 5.040461 11.474468 20 C 4.718764 4.221949 3.484201 4.549806 11.525527 21 C 5.785700 4.342540 3.762044 2.408835 9.953407 22 C 7.089238 5.399677 5.043877 1.299943 8.874826 23 C 9.190054 7.252021 7.174733 2.307193 7.768312 24 C 9.305662 7.567482 7.248442 1.377414 6.864476 25 C 10.635564 8.980049 8.574771 2.458903 5.389583 26 C 11.809501 10.034794 9.735416 3.740019 4.831799 27 C 13.046301 11.337767 10.970972 4.878488 3.509017 28 C 13.225432 11.689849 11.177903 5.072497 2.596077 29 C 12.197630 10.807778 10.191612 4.225044 3.510715 30 C 10.868229 9.433791 8.851362 2.839461 4.834405 31 C 14.588762 13.099154 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584420 16.196223 33 H 2.150754 3.226493 2.129907 7.328679 14.507683 34 H 5.889646 4.234798 4.478543 4.133282 11.245700 35 H 7.476225 6.945005 6.585434 5.462153 10.934888 36 H 6.035505 4.889718 4.040665 2.560896 9.709127 37 H 10.047589 8.027830 8.066938 3.350035 7.731956 38 H 11.843748 9.940956 9.778432 4.093749 5.635766 39 H 13.956276 12.175595 11.874131 5.844513 3.486047 40 H 12.523168 11.289839 10.572923 4.860285 3.488925 41 H 10.092447 8.809168 8.125893 2.464075 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119320 43 H 4.148918 2.782565 2.084950 5.094642 12.401776 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617670 1.516418 0.000000 15 C 4.669380 4.121858 2.677886 1.554084 0.000000 16 C 5.076654 5.054672 3.893787 2.587353 1.485037 17 C 5.804677 5.750671 4.986983 3.821156 2.457553 18 C 6.367291 5.878489 5.296793 4.361678 2.818460 19 C 5.790375 4.924677 4.472741 3.852773 2.412780 20 C 4.842345 3.857276 3.148129 2.661753 1.475209 21 C 5.490169 4.794198 2.596799 1.472554 1.574314 22 C 6.620573 6.175861 3.877935 2.617416 2.674254 23 C 8.505922 8.401526 6.079235 4.784842 4.870478 24 C 8.805467 8.377705 6.027459 4.829452 4.733784 25 C 10.207315 9.648568 7.302173 6.183553 5.979417 26 C 11.287307 10.867346 8.478222 7.327601 7.201174 27 C 12.581959 12.060368 9.681352 8.578765 8.381043 28 C 12.897485 12.167672 9.859689 8.845016 8.525956 29 C 11.973634 11.100823 8.876556 7.932143 7.531745 30 C 10.607202 9.795976 7.550102 6.561632 6.195922 31 C 14.298456 13.507457 11.221010 10.243214 9.889695 32 H 1.080210 3.134448 4.462126 4.884479 5.443157 33 H 3.150011 1.080287 2.876186 4.058932 4.419195 34 H 5.158957 5.481575 4.171697 2.768380 2.226662 35 H 7.438320 6.928359 6.317246 5.342628 3.791066 36 H 5.962893 4.893761 2.760786 2.185909 2.209894 37 H 9.275912 9.324072 7.023688 5.725013 5.841734 38 H 11.208087 10.977487 8.574774 7.378843 7.371363 39 H 13.433042 12.999617 10.596359 9.473780 9.322389 40 H 12.409211 11.385413 9.264884 8.416911 7.934612 41 H 9.933484 8.985713 6.839057 5.935682 5.484848 42 H 4.143982 2.665994 1.087397 2.175499 2.896543 43 H 3.893551 3.176321 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746065 2.359980 1.342005 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726958 4.044950 3.616465 2.649925 22 C 3.095910 4.133864 4.643428 4.573452 3.880562 23 C 4.720560 5.567103 6.300243 6.604442 6.139450 24 C 4.841448 5.576951 5.999923 6.180766 5.785544 25 C 6.105053 6.668310 6.902479 7.107720 6.857848 26 C 7.184176 7.737063 8.085329 8.398078 8.165694 27 C 8.393826 8.844581 9.059835 9.373569 9.231168 28 C 8.669909 9.021833 9.011127 9.236458 9.178252 29 C 7.809818 8.134482 7.976026 8.089101 8.044965 30 C 6.494092 6.916448 6.853561 6.941269 6.801734 31 C 10.038461 10.319809 10.226111 10.455862 10.464137 32 H 5.612708 6.269267 6.959908 6.533139 5.690493 33 H 5.522188 6.127752 6.006448 4.885329 3.868637 34 H 1.082889 2.109503 3.402441 3.828511 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381286 4.359023 3.684823 2.728061 37 H 5.538020 6.326384 7.149635 7.561289 7.141939 38 H 7.236434 7.864288 8.396400 8.771379 8.475776 39 H 9.260441 9.713281 10.000759 10.371213 10.228797 40 H 8.305106 8.541698 8.202160 8.234300 8.265156 41 H 5.936176 6.332423 6.118636 6.072597 5.934880 42 H 4.305812 5.242897 5.254456 4.231879 2.933979 43 H 4.676038 5.872258 6.281388 5.510301 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097038 4.721660 3.024829 2.507393 1.400824 27 C 7.281681 5.973542 4.407831 3.778586 2.421881 28 C 7.448809 6.305959 5.209433 4.268416 2.793507 29 C 6.486405 5.516677 4.953251 3.764002 2.421447 30 C 5.125053 4.130576 3.771794 2.484878 1.400292 31 C 8.829907 7.726985 6.623699 5.706800 4.231903 32 H 6.320218 7.339354 9.052711 9.475912 10.908691 33 H 4.999408 6.450245 8.783485 8.595316 9.769737 34 H 2.968771 3.076150 4.279147 4.701666 6.052652 35 H 4.842928 5.244566 6.653993 6.264930 6.981810 36 H 1.085542 2.129428 4.483872 3.906920 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944258 38 H 6.291937 4.839903 2.725373 2.734148 2.161375 39 H 8.227248 6.869131 5.071574 4.655329 3.406622 40 H 6.949357 6.155323 5.896415 4.634550 3.406265 41 H 4.466910 3.730109 4.035695 2.673466 2.145541 42 H 2.752521 4.145137 6.480888 6.199319 7.341431 43 H 3.077335 4.102062 6.081193 6.113110 7.381805 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249436 13.639023 12.769215 11.391949 33 H 11.047030 12.169980 12.157118 11.016441 9.767263 34 H 6.985937 8.266508 8.714472 7.997223 6.665138 35 H 8.114320 8.972798 8.842739 7.825071 6.828462 36 H 6.256500 7.319970 7.303548 6.217654 4.927880 37 H 2.914789 4.248419 5.283675 5.309355 4.310942 38 H 1.084729 2.133974 3.386432 3.873186 3.402565 39 H 2.149955 1.084135 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599633 9.713061 9.737731 8.653298 7.387252 43 H 8.470776 9.682926 9.934991 9.031880 7.721366 31 32 33 34 35 31 C 0.000000 32 H 15.054175 0.000000 33 H 13.448194 4.165531 0.000000 34 H 10.112834 5.561694 6.092770 0.000000 35 H 9.972538 8.003786 6.997645 4.185578 0.000000 36 H 8.622636 6.889620 4.865456 3.979353 5.083123 37 H 6.626407 9.743005 9.761309 4.968418 7.445097 38 H 4.587855 11.772500 11.255829 6.877718 8.490555 39 H 2.672164 14.060656 13.148297 9.052541 9.897627 40 H 2.673248 13.250258 11.202915 8.612499 7.985661 41 H 4.602988 10.766423 8.885850 6.258076 6.131423 42 H 11.045233 5.193492 2.568673 4.792612 6.215867 43 H 11.294528 4.798119 3.534778 4.763703 7.283344 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605917 2.255495 0.000000 39 H 8.319495 4.703002 2.462460 0.000000 40 H 6.540976 6.331146 4.957396 4.298185 0.000000 41 H 4.124302 4.781618 4.293615 4.957497 2.485961 42 H 2.492204 7.489582 8.827466 10.680046 8.921675 43 H 3.227043 6.963878 8.499360 10.550192 9.473348 41 42 43 41 H 0.000000 42 H 6.571540 0.000000 43 H 7.097875 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256894 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7052876447 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1787. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1927 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1787. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2492 2415. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001559 -0.000000399 -0.000000189 2 9 -0.000000711 -0.000002028 0.000000366 3 9 -0.000001813 0.000001334 0.000000027 4 8 0.000001030 0.000000765 -0.000000190 5 1 0.000001142 0.000000922 -0.000000319 6 7 -0.000000612 0.000002506 -0.000000358 7 7 0.000000584 0.000001769 -0.000000367 8 7 -0.000000115 0.000002183 -0.000000336 9 7 0.000000187 -0.000000324 0.000000025 10 7 -0.000000230 -0.000002262 0.000000387 11 6 0.000000245 0.000002048 -0.000000388 12 6 -0.000000731 0.000002524 -0.000000363 13 6 -0.000000026 0.000002026 -0.000000323 14 6 0.000000271 0.000001177 -0.000000198 15 6 -0.000000615 0.000000311 -0.000000151 16 6 -0.000000179 -0.000000569 0.000000171 17 6 -0.000000765 -0.000001171 0.000000355 18 6 -0.000001913 -0.000001249 0.000000323 19 6 -0.000001852 0.000000051 0.000000182 20 6 -0.000001404 0.000000340 0.000000108 21 6 -0.000000084 0.000000580 -0.000000021 22 6 0.000000513 0.000000116 -0.000000006 23 6 0.000001600 -0.000000870 0.000000053 24 6 0.000000857 -0.000000644 0.000000048 25 6 0.000000620 -0.000001068 0.000000138 26 6 0.000001368 -0.000001525 0.000000039 27 6 0.000001101 -0.000001964 0.000000218 28 6 0.000000185 -0.000001728 0.000000179 29 6 -0.000000466 -0.000001138 0.000000115 30 6 -0.000000301 -0.000000987 0.000000105 31 6 -0.000000046 -0.000001919 0.000000597 32 1 0.000000610 0.000001887 -0.000000396 33 1 -0.000001370 0.000002862 -0.000000363 34 1 0.000000491 -0.000000711 0.000000083 35 1 -0.000002220 -0.000001551 0.000000513 36 1 -0.000000579 0.000001017 -0.000000152 37 1 0.000002143 -0.000001395 0.000000030 38 1 0.000001995 -0.000001704 0.000000119 39 1 0.000001597 -0.000002261 0.000000284 40 1 -0.000001190 -0.000001032 0.000000297 41 1 -0.000000819 -0.000000527 0.000000172 42 1 -0.000000629 0.000002216 -0.000000334 43 1 0.000000573 0.000002390 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002862 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 0.000000404 RMS 0.000000085 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 48 DE= 5.09D-11 DEPred=-2.42D-12 R=-2.11D+01 Trust test=-2.11D+01 RLast= 3.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00069 0.00257 0.00373 0.01048 0.01153 Eigenvalues --- 0.01331 0.01536 0.01590 0.01734 0.01797 Eigenvalues --- 0.01838 0.01891 0.01923 0.02049 0.02090 Eigenvalues --- 0.02103 0.02145 0.02152 0.02185 0.02192 Eigenvalues --- 0.02206 0.02217 0.02255 0.02375 0.02400 Eigenvalues --- 0.02510 0.02539 0.02557 0.02602 0.02642 Eigenvalues --- 0.03155 0.03444 0.04676 0.05406 0.05771 Eigenvalues --- 0.05898 0.06151 0.06542 0.07339 0.07633 Eigenvalues --- 0.08336 0.09153 0.09391 0.10725 0.12557 Eigenvalues --- 0.13175 0.14292 0.15809 0.15902 0.15995 Eigenvalues --- 0.15997 0.16003 0.16008 0.16068 0.16119 Eigenvalues --- 0.16640 0.17215 0.17794 0.20623 0.21623 Eigenvalues --- 0.21998 0.22236 0.22899 0.23012 0.23707 Eigenvalues --- 0.23805 0.24146 0.24319 0.24624 0.24996 Eigenvalues --- 0.25045 0.25390 0.26098 0.26625 0.28512 Eigenvalues --- 0.29569 0.29917 0.31207 0.31766 0.33012 Eigenvalues --- 0.33269 0.33637 0.34378 0.34614 0.34980 Eigenvalues --- 0.35062 0.35187 0.35260 0.35308 0.35402 Eigenvalues --- 0.35433 0.35507 0.35589 0.35698 0.35902 Eigenvalues --- 0.36013 0.36222 0.37122 0.40192 0.42116 Eigenvalues --- 0.42502 0.44154 0.45778 0.46253 0.46412 Eigenvalues --- 0.47049 0.47836 0.48339 0.49135 0.49722 Eigenvalues --- 0.50788 0.51218 0.52224 0.52810 0.53905 Eigenvalues --- 0.54835 0.55541 0.57062 0.58835 0.61154 Eigenvalues --- 0.64872 0.67646 1.29932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.98842647D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11598 0.88402 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000907 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 -0.00000 0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 2.45654 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-0.00000 -0.00131 D109 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14120 -0.00000 0.00000 0.00000 0.00000 3.14120 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 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 0.000009 0.000004 NO Predicted change in Energy=-2.413500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584654 5.330248 7.265219 2 9 0 -1.125423 7.963637 3.821232 3 9 0 3.877694 9.621054 3.833776 4 8 0 3.100403 5.639143 4.899515 5 1 0 3.273687 5.388920 3.970151 6 7 0 5.295555 7.402842 0.961015 7 7 0 4.412873 6.002108 2.487229 8 7 0 4.967168 7.072507 3.096487 9 7 0 2.037920 7.548859 8.475191 10 7 0 -0.336815 9.378627 15.477731 11 6 0 4.632026 6.248143 1.207804 12 6 0 5.484376 7.896153 2.171180 13 6 0 4.926708 7.188467 4.545410 14 6 0 3.519867 6.944322 5.056012 15 6 0 2.407638 8.020040 4.911259 16 6 0 1.048159 7.531965 4.566388 17 6 0 0.103974 8.391325 4.139995 18 6 0 0.340261 9.823142 4.264350 19 6 0 1.629369 10.190994 4.202196 20 6 0 2.656450 9.360460 4.347690 21 6 0 3.044777 7.597285 6.287411 22 6 0 2.261857 6.935262 7.351267 23 6 0 0.958193 5.544101 8.847043 24 6 0 1.299538 6.773123 9.341386 25 6 0 0.947523 7.316333 10.666804 26 6 0 0.338342 6.517526 11.643080 27 6 0 0.004315 7.043585 12.880731 28 6 0 0.282816 8.386627 13.160058 29 6 0 0.896401 9.193141 12.195980 30 6 0 1.225022 8.657215 10.959800 31 6 0 -0.060421 8.936588 14.444081 32 1 0 4.301024 5.570804 0.434175 33 1 0 5.970548 8.826993 2.424544 34 1 0 0.817727 6.479334 4.673708 35 1 0 -0.478055 10.458550 4.597210 36 1 0 3.667899 8.390614 6.688348 37 1 0 0.377328 4.763366 9.315549 38 1 0 0.129580 5.472164 11.442402 39 1 0 -0.466184 6.422527 13.634566 40 1 0 1.110376 10.232215 12.420015 41 1 0 1.700269 9.271547 10.204356 42 1 0 5.298535 8.173796 4.816157 43 1 0 5.571044 6.420351 4.982499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112758 0.000000 3 F 5.953474 5.270519 0.000000 4 O 2.826564 4.942021 4.194711 0.000000 5 H 3.703207 5.099364 4.277193 0.977934 0.000000 6 N 7.603251 7.051546 3.896608 4.841602 4.147135 7 N 5.592799 6.024938 3.898253 2.770098 1.967944 8 N 5.644040 6.199922 2.868038 2.964836 2.542760 9 N 2.567434 5.642527 5.405690 4.190625 5.146633 10 N 9.355575 11.768520 12.385578 11.734431 12.703460 11 C 6.842608 6.551424 4.340654 4.042954 3.195921 12 C 6.909481 6.812978 2.884603 4.268634 3.796006 13 C 4.692512 6.144397 2.743052 2.420989 2.510333 14 C 3.351250 4.913492 2.964253 1.379832 1.912845 15 C 3.667889 3.697818 2.425959 2.479664 2.925495 16 C 3.524070 2.337960 3.592670 2.811664 3.146603 17 C 4.618401 1.340128 3.980825 4.138836 4.369252 18 C 5.544351 2.408805 3.569267 5.052491 5.324835 19 C 5.745516 3.563023 2.348516 4.834206 5.081096 20 C 5.089531 4.065813 1.350353 3.788114 4.036910 21 C 2.868366 4.858685 3.287813 2.400765 3.209201 22 C 1.744156 4.999236 4.711385 2.897270 3.853170 23 C 1.714746 5.954358 7.090689 4.492335 5.400895 24 C 2.544337 6.145719 6.715011 4.925368 5.887567 25 C 3.990144 7.181779 7.783823 6.380398 7.346504 26 C 4.704104 8.087962 9.118339 7.340041 8.292396 27 C 6.080047 9.175910 10.173191 8.675139 9.634581 28 C 6.766489 9.453873 10.071072 9.150084 10.118594 29 C 6.301432 8.702635 8.888063 8.409931 9.369517 30 C 4.984775 7.547502 7.664586 7.025160 7.983356 31 C 8.200490 10.720344 11.338246 10.581243 11.550127 32 H 7.355249 6.829651 5.304811 4.624437 3.686683 33 H 7.409145 7.283470 2.645091 4.952334 4.634901 34 H 2.936750 2.589537 4.465343 2.442850 2.777721 35 H 6.137794 2.691806 4.500753 6.010277 6.337974 36 H 3.746803 5.601661 3.115538 3.330552 4.068681 37 H 2.445985 6.533568 8.117852 5.261509 6.111750 38 H 4.425634 8.115707 9.442078 7.187700 8.107211 39 H 6.779941 9.955458 11.187285 9.467595 10.414216 40 H 7.129246 9.169750 9.041851 9.034071 9.976854 41 H 4.917899 7.102072 6.741485 6.579975 7.511042 42 H 5.279828 6.503943 2.253534 3.356070 3.545599 43 H 4.721275 6.969430 3.798882 2.592536 2.714139 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191236 6.624841 6.143114 0.000000 10 N 15.695935 14.237751 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431142 12 C 1.320421 2.198957 1.342420 7.192998 14.599599 13 C 3.609695 2.430552 1.454119 4.890619 12.329522 14 C 4.486904 2.878171 2.439436 3.775237 11.375943 15 C 4.932081 3.737504 3.277561 3.613905 11.001278 16 C 5.572769 4.240833 4.210741 4.032201 11.152835 17 C 6.167295 5.196787 5.145759 4.821184 11.389176 18 C 6.428438 5.860429 5.508009 5.077952 11.242596 19 C 5.632048 5.313734 4.699836 5.040463 11.474472 20 C 4.718761 4.221950 3.484200 4.549807 11.525528 21 C 5.785699 4.342541 3.762044 2.408835 9.953408 22 C 7.089237 5.399677 5.043877 1.299943 8.874826 23 C 9.190053 7.252021 7.174733 2.307193 7.768311 24 C 9.305661 7.567482 7.248441 1.377414 6.864476 25 C 10.635563 8.980049 8.574770 2.458903 5.389583 26 C 11.809498 10.034792 9.735413 3.740018 4.831799 27 C 13.046299 11.337766 10.970970 4.878488 3.509017 28 C 13.225432 11.689849 11.177903 5.072497 2.596077 29 C 12.197630 10.807780 10.191614 4.225045 3.510715 30 C 10.868229 9.433793 8.851364 2.839462 4.834405 31 C 14.588761 13.099154 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584420 16.196223 33 H 2.150754 3.226493 2.129907 7.328678 14.507682 34 H 5.889643 4.234797 4.478542 4.133282 11.245701 35 H 7.476218 6.945003 6.585431 5.462158 10.934895 36 H 6.035504 4.889719 4.040665 2.560896 9.709127 37 H 10.047588 8.027830 8.066938 3.350035 7.731955 38 H 11.843745 9.940953 9.778427 4.093747 5.635766 39 H 13.956273 12.175593 11.874127 5.844512 3.486047 40 H 12.523169 11.289842 10.572927 4.860286 3.488925 41 H 10.092448 8.809171 8.125897 2.464077 5.654172 42 H 3.931476 3.305228 2.068794 4.940717 12.119321 43 H 4.148918 2.782564 2.084950 5.094643 12.401778 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617669 1.516418 0.000000 15 C 4.669379 4.121856 2.677886 1.554084 0.000000 16 C 5.076651 5.054668 3.893787 2.587353 1.485037 17 C 5.804673 5.750665 4.986983 3.821155 2.457553 18 C 6.367287 5.878484 5.296793 4.361678 2.818460 19 C 5.790372 4.924673 4.472741 3.852773 2.412781 20 C 4.842344 3.857273 3.148129 2.661753 1.475209 21 C 5.490169 4.794197 2.596799 1.472554 1.574314 22 C 6.620572 6.175859 3.877935 2.617416 2.674254 23 C 8.505921 8.401525 6.079235 4.784842 4.870478 24 C 8.805467 8.377704 6.027459 4.829452 4.733785 25 C 10.207314 9.648567 7.302173 6.183553 5.979418 26 C 11.287306 10.867343 8.478218 7.327600 7.201177 27 C 12.581958 12.060366 9.681349 8.578764 8.381045 28 C 12.897485 12.167671 9.859690 8.845016 8.525957 29 C 11.973635 11.100824 8.876560 7.932144 7.531744 30 C 10.607202 9.795977 7.550106 6.561634 6.195920 31 C 14.298456 13.507456 11.221011 10.243214 9.889696 32 H 1.080210 3.134448 4.462126 4.884479 5.443156 33 H 3.150011 1.080287 2.876186 4.058930 4.419192 34 H 5.158955 5.481572 4.171697 2.768380 2.226662 35 H 7.438315 6.928354 6.317246 5.342628 3.791066 36 H 5.962893 4.893760 2.760787 2.185909 2.209894 37 H 9.275912 9.324071 7.023688 5.725013 5.841734 38 H 11.208084 10.977482 8.574767 7.378839 7.371367 39 H 13.433041 12.999614 10.596354 9.473778 9.322392 40 H 12.409212 11.385415 9.264891 8.416913 7.934610 41 H 9.933485 8.985716 6.839064 5.935685 5.484844 42 H 4.143982 2.665994 1.087397 2.175499 2.896545 43 H 3.893551 3.176322 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746065 2.359981 1.342005 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726958 4.044951 3.616466 2.649925 22 C 3.095911 4.133866 4.643430 4.573453 3.880562 23 C 4.720561 5.567106 6.300246 6.604444 6.139450 24 C 4.841450 5.576955 5.999927 6.180769 5.785544 25 C 6.105055 6.668315 6.902484 7.107724 6.857849 26 C 7.184183 7.737075 8.085342 8.398086 8.165697 27 C 8.393833 8.844592 9.059847 9.373577 9.231171 28 C 8.669911 9.021837 9.011132 9.236462 9.178252 29 C 7.809815 8.134479 7.976024 8.089099 8.044963 30 C 6.494089 6.916444 6.853557 6.941267 6.801731 31 C 10.038463 10.319813 10.226117 10.455866 10.464138 32 H 5.612706 6.269263 6.959904 6.533137 5.690493 33 H 5.522183 6.127746 6.006441 4.885323 3.868633 34 H 1.082889 2.109503 3.402440 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330643 36 H 3.478941 4.381286 4.359024 3.684824 2.728060 37 H 5.538022 6.326387 7.149638 7.561291 7.141939 38 H 7.236445 7.864306 8.396418 8.771391 8.475780 39 H 9.260451 9.713297 10.000775 10.371224 10.228801 40 H 8.305100 8.541690 8.202152 8.234294 8.265152 41 H 5.936167 6.332411 6.118624 6.072588 5.934874 42 H 4.305813 5.242898 5.254457 4.231880 2.933981 43 H 4.676037 5.872258 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097036 4.721659 3.024830 2.507393 1.400824 27 C 7.281680 5.973542 4.407831 3.778586 2.421881 28 C 7.448809 6.305959 5.209433 4.268416 2.793507 29 C 6.486406 5.516677 4.953251 3.764002 2.421447 30 C 5.125054 4.130576 3.771793 2.484878 1.400292 31 C 8.829907 7.726985 6.623699 5.706800 4.231903 32 H 6.320218 7.339354 9.052711 9.475912 10.908691 33 H 4.999406 6.450243 8.783483 8.595314 9.769735 34 H 2.968772 3.076151 4.279149 4.701667 6.052653 35 H 4.842929 5.244569 6.653998 6.264936 6.981817 36 H 1.085542 2.129428 4.483872 3.906920 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944257 38 H 6.291935 4.839901 2.725374 2.734148 2.161375 39 H 8.227247 6.869131 5.071574 4.655329 3.406622 40 H 6.949359 6.155324 5.896414 4.634550 3.406265 41 H 4.466913 3.730110 4.035694 2.673466 2.145541 42 H 2.752522 4.145137 6.480888 6.199319 7.341431 43 H 3.077336 4.102062 6.081193 6.113110 7.381805 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249436 13.639023 12.769215 11.391950 33 H 11.047026 12.169977 12.157116 11.016442 9.767264 34 H 6.985944 8.266514 8.714473 7.997219 6.665134 35 H 8.114336 8.972814 8.842746 7.825069 6.828458 36 H 6.256498 7.319969 7.303549 6.217657 4.927883 37 H 2.914790 4.248419 5.283674 5.309353 4.310940 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599629 9.713058 9.737732 8.653302 7.387257 43 H 8.470770 9.682921 9.934992 9.031886 7.721373 31 32 33 34 35 31 C 0.000000 32 H 15.054175 0.000000 33 H 13.448193 4.165531 0.000000 34 H 10.112835 5.561692 6.092767 0.000000 35 H 9.972546 8.003781 6.997638 4.185578 0.000000 36 H 8.622636 6.889620 4.865455 3.979353 5.083125 37 H 6.626406 9.743005 9.761308 4.968419 7.445101 38 H 4.587855 11.772499 11.255823 6.877729 8.490579 39 H 2.672164 14.060656 13.148292 9.052549 9.897648 40 H 2.673248 13.250259 11.202918 8.612493 7.985652 41 H 4.602988 10.766423 8.885853 6.258067 6.131408 42 H 11.045234 5.193493 2.568673 4.792612 6.215869 43 H 11.294529 4.798118 3.534780 4.763702 7.283344 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605912 2.255499 0.000000 39 H 8.319493 4.703003 2.462460 0.000000 40 H 6.540980 6.331144 4.957396 4.298185 0.000000 41 H 4.124308 4.781615 4.293615 4.957497 2.485961 42 H 2.492205 7.489582 8.827459 10.680041 8.921683 43 H 3.227045 6.963878 8.499349 10.550185 9.473358 41 42 43 41 H 0.000000 42 H 6.571549 0.000000 43 H 7.097887 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256894 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7053046018 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000012 0.000009 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1961. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2145 435. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 109. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2476 1668. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001569 -0.000000440 -0.000000172 2 9 -0.000000672 -0.000002007 0.000000385 3 9 -0.000001818 0.000001347 -0.000000019 4 8 0.000001058 0.000000755 -0.000000233 5 1 0.000001139 0.000000934 -0.000000285 6 7 -0.000000589 0.000002483 -0.000000341 7 7 0.000000548 0.000001767 -0.000000363 8 7 -0.000000103 0.000002171 -0.000000317 9 7 0.000000161 -0.000000279 0.000000049 10 7 -0.000000215 -0.000002253 0.000000434 11 6 0.000000279 0.000002091 -0.000000405 12 6 -0.000000757 0.000002533 -0.000000425 13 6 -0.000000006 0.000002016 -0.000000331 14 6 0.000000226 0.000001102 -0.000000217 15 6 -0.000000591 0.000000339 -0.000000081 16 6 -0.000000195 -0.000000554 0.000000142 17 6 -0.000000787 -0.000001264 0.000000347 18 6 -0.000001898 -0.000001102 0.000000328 19 6 -0.000001864 -0.000000084 0.000000220 20 6 -0.000001413 0.000000416 0.000000079 21 6 -0.000000095 0.000000630 -0.000000077 22 6 0.000000496 0.000000073 0.000000007 23 6 0.000001602 -0.000000875 0.000000038 24 6 0.000000866 -0.000000644 0.000000047 25 6 0.000000631 -0.000001061 0.000000095 26 6 0.000001288 -0.000001526 0.000000077 27 6 0.000001045 -0.000001854 0.000000224 28 6 0.000000185 -0.000001685 0.000000272 29 6 -0.000000446 -0.000001216 0.000000228 30 6 -0.000000250 -0.000000960 0.000000159 31 6 -0.000000025 -0.000002005 0.000000356 32 1 0.000000610 0.000001880 -0.000000373 33 1 -0.000001360 0.000002853 -0.000000351 34 1 0.000000488 -0.000000721 0.000000077 35 1 -0.000002221 -0.000001571 0.000000525 36 1 -0.000000569 0.000001014 -0.000000129 37 1 0.000002151 -0.000001387 0.000000023 38 1 0.000001932 -0.000001683 0.000000087 39 1 0.000001548 -0.000002232 0.000000230 40 1 -0.000001128 -0.000001080 0.000000305 41 1 -0.000000755 -0.000000551 0.000000190 42 1 -0.000000636 0.000002229 -0.000000326 43 1 0.000000569 0.000002402 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002853 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 0.000000154 RMS 0.000000025 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 49 DE= -3.91D-11 DEPred=-2.41D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 3.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00171 0.00231 0.00348 0.01061 0.01095 Eigenvalues --- 0.01306 0.01538 0.01584 0.01703 0.01796 Eigenvalues --- 0.01842 0.01890 0.01918 0.02042 0.02088 Eigenvalues --- 0.02103 0.02146 0.02153 0.02185 0.02192 Eigenvalues --- 0.02206 0.02216 0.02252 0.02376 0.02411 Eigenvalues --- 0.02509 0.02520 0.02555 0.02599 0.02642 Eigenvalues --- 0.03158 0.03302 0.04729 0.05356 0.05707 Eigenvalues --- 0.05902 0.06032 0.06531 0.07358 0.07527 Eigenvalues --- 0.08273 0.09121 0.09328 0.10337 0.12374 Eigenvalues --- 0.13076 0.13884 0.15800 0.15891 0.15989 Eigenvalues --- 0.15995 0.16003 0.16008 0.16065 0.16124 Eigenvalues --- 0.16662 0.17043 0.17775 0.20631 0.21311 Eigenvalues --- 0.21992 0.22200 0.22886 0.23066 0.23706 Eigenvalues --- 0.23774 0.24161 0.24327 0.24609 0.24967 Eigenvalues --- 0.25009 0.25339 0.26036 0.26586 0.28391 Eigenvalues --- 0.29315 0.29922 0.30922 0.31326 0.32872 Eigenvalues --- 0.33212 0.33494 0.34374 0.34619 0.34961 Eigenvalues --- 0.35065 0.35192 0.35263 0.35308 0.35403 Eigenvalues --- 0.35432 0.35493 0.35577 0.35705 0.35901 Eigenvalues --- 0.36012 0.36221 0.37097 0.40179 0.42082 Eigenvalues --- 0.42501 0.43688 0.45778 0.46272 0.46346 Eigenvalues --- 0.47035 0.47834 0.48271 0.48915 0.49795 Eigenvalues --- 0.50752 0.51026 0.52093 0.52823 0.53796 Eigenvalues --- 0.54772 0.55493 0.56987 0.58823 0.61035 Eigenvalues --- 0.64861 0.67592 1.29917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-5.68510995D-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: 0.98538 0.01462 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000736 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 -0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 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-0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D110 3.14120 0.00000 -0.00000 0.00000 0.00000 3.14120 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 0.00000 0.00000 0.00089 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 0.000007 0.000004 NO Predicted change in Energy=-1.210893D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584645 5.330253 7.265215 2 9 0 -1.125424 7.963634 3.821224 3 9 0 3.877691 9.621056 3.833773 4 8 0 3.100402 5.639145 4.899516 5 1 0 3.273692 5.388919 3.970154 6 7 0 5.295557 7.402838 0.961017 7 7 0 4.412884 6.002102 2.487235 8 7 0 4.967170 7.072507 3.096490 9 7 0 2.037917 7.548861 8.475190 10 7 0 -0.336802 9.378619 15.477739 11 6 0 4.632037 6.248135 1.207809 12 6 0 5.484373 7.896154 2.171182 13 6 0 4.926707 7.188471 4.545413 14 6 0 3.519865 6.944325 5.056012 15 6 0 2.407635 8.020042 4.911256 16 6 0 1.048157 7.531965 4.566384 17 6 0 0.103972 8.391323 4.139987 18 6 0 0.340257 9.823141 4.264340 19 6 0 1.629366 10.190994 4.202189 20 6 0 2.656447 9.360461 4.347686 21 6 0 3.044772 7.597289 6.287410 22 6 0 2.261852 6.935266 7.351266 23 6 0 0.958186 5.544106 8.847040 24 6 0 1.299535 6.773126 9.341385 25 6 0 0.947523 7.316333 10.666804 26 6 0 0.338339 6.517527 11.643078 27 6 0 0.004315 7.043583 12.880732 28 6 0 0.282822 8.386624 13.160062 29 6 0 0.896410 9.193138 12.195986 30 6 0 1.225027 8.657214 10.959804 31 6 0 -0.060412 8.936582 14.444087 32 1 0 4.301041 5.570791 0.434182 33 1 0 5.970538 8.826999 2.424543 34 1 0 0.817726 6.479334 4.673705 35 1 0 -0.478060 10.458549 4.597197 36 1 0 3.667893 8.390619 6.688347 37 1 0 0.377320 4.763371 9.315545 38 1 0 0.129572 5.472166 11.442397 39 1 0 -0.466186 6.422525 13.634565 40 1 0 1.110389 10.232210 12.420024 41 1 0 1.700277 9.271545 10.204362 42 1 0 5.298531 8.173801 4.816158 43 1 0 5.571043 6.420356 4.982506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112753 0.000000 3 F 5.953472 5.270519 0.000000 4 O 2.826564 4.942021 4.194711 0.000000 5 H 3.703207 5.099368 4.277194 0.977934 0.000000 6 N 7.603248 7.051544 3.896609 4.841600 4.147133 7 N 5.592800 6.024948 3.898259 2.770099 1.967944 8 N 5.644040 6.199923 2.868040 2.964836 2.542759 9 N 2.567434 5.642532 5.405692 4.190625 5.146634 10 N 9.355575 11.768537 12.385583 11.734430 12.703459 11 C 6.842606 6.551430 4.340659 4.042953 3.195920 12 C 6.909479 6.812974 2.884601 4.268632 3.796003 13 C 4.692512 6.144398 2.743052 2.420990 2.510332 14 C 3.351250 4.913492 2.964253 1.379832 1.912845 15 C 3.667887 3.697818 2.425959 2.479664 2.925497 16 C 3.524066 2.337960 3.592670 2.811664 3.146607 17 C 4.618397 1.340128 3.980824 4.138835 4.369256 18 C 5.544348 2.408805 3.569267 5.052492 5.324839 19 C 5.745514 3.563023 2.348516 4.834206 5.081099 20 C 5.089529 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858685 3.287813 2.400765 3.209202 22 C 1.744156 4.999238 4.711385 2.897270 3.853171 23 C 1.714746 5.954357 7.090689 4.492334 5.400895 24 C 2.544338 6.145724 6.715012 4.925367 5.887567 25 C 3.990144 7.181788 7.783826 6.380397 7.346503 26 C 4.704103 8.087968 9.118341 7.340040 8.292395 27 C 6.080047 9.175919 10.173193 8.675137 9.634580 28 C 6.766489 9.453887 10.071076 9.150083 10.118594 29 C 6.301432 8.702651 8.888068 8.409930 9.369517 30 C 4.984775 7.547517 7.664590 7.025159 7.983357 31 C 8.200490 10.720360 11.338250 10.581242 11.550127 32 H 7.355248 6.829661 5.304818 4.624436 3.686682 33 H 7.409142 7.283461 2.645083 4.952331 4.634898 34 H 2.936746 2.589537 4.465342 2.442850 2.777725 35 H 6.137792 2.691805 4.500753 6.010278 6.337978 36 H 3.746803 5.601661 3.115539 3.330551 4.068681 37 H 2.445985 6.533567 8.117852 5.261508 6.111750 38 H 4.425633 8.115708 9.442078 7.187699 8.107209 39 H 6.779940 9.955465 11.187287 9.467593 10.414215 40 H 7.129246 9.169769 9.041856 9.034071 9.976855 41 H 4.917900 7.102089 6.741490 6.579975 7.511043 42 H 5.279829 6.503943 2.253533 3.356070 3.545598 43 H 4.721277 6.969430 3.798882 2.592537 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624842 6.143114 0.000000 10 N 15.695936 14.237752 13.665489 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431143 12 C 1.320421 2.198957 1.342420 7.192996 14.599598 13 C 3.609695 2.430552 1.454119 4.890617 12.329519 14 C 4.486903 2.878174 2.439436 3.775237 11.375942 15 C 4.932081 3.737511 3.277563 3.613908 11.001283 16 C 5.572768 4.240840 4.210742 4.032205 11.152844 17 C 6.167294 5.196796 5.145761 4.821190 11.389190 18 C 6.428438 5.860438 5.508011 5.077958 11.242612 19 C 5.632049 5.313743 4.699838 5.040468 11.474485 20 C 4.718762 4.221957 3.484202 4.549809 11.525535 21 C 5.785698 4.342543 3.762044 2.408835 9.953408 22 C 7.089236 5.399679 5.043877 1.299943 8.874827 23 C 9.190050 7.252022 7.174732 2.307192 7.768311 24 C 9.305660 7.567483 7.248441 1.377413 6.864476 25 C 10.635562 8.980049 8.574769 2.458903 5.389583 26 C 11.809497 10.034792 9.735412 3.740018 4.831799 27 C 13.046298 11.337766 10.970968 4.878488 3.509017 28 C 13.225432 11.689850 11.177902 5.072497 2.596077 29 C 12.197631 10.807782 10.191613 4.225045 3.510715 30 C 10.868230 9.433795 8.851364 2.839462 4.834405 31 C 14.588761 13.099155 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196226 33 H 2.150754 3.226493 2.129907 7.328675 14.507679 34 H 5.889642 4.234804 4.478543 4.133285 11.245708 35 H 7.476218 6.945012 6.585434 5.462166 10.934917 36 H 6.035504 4.889721 4.040665 2.560895 9.709126 37 H 10.047586 8.027830 8.066937 3.350035 7.731955 38 H 11.843742 9.940952 9.778426 4.093747 5.635766 39 H 13.956272 12.175593 11.874126 5.844512 3.486047 40 H 12.523171 11.289844 10.572926 4.860286 3.488926 41 H 10.092449 8.809174 8.125897 2.464077 5.654172 42 H 3.931476 3.305228 2.068794 4.940715 12.119318 43 H 4.148919 2.782561 2.084950 5.094639 12.401769 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617668 1.516418 0.000000 15 C 4.669383 4.121853 2.677887 1.554084 0.000000 16 C 5.076656 5.054665 3.893787 2.587353 1.485037 17 C 5.804679 5.750661 4.986983 3.821155 2.457553 18 C 6.367294 5.878480 5.296793 4.361678 2.818460 19 C 5.790379 4.924669 4.472741 3.852773 2.412781 20 C 4.842350 3.857270 3.148129 2.661753 1.475209 21 C 5.490170 4.794195 2.596799 1.472554 1.574314 22 C 6.620573 6.175858 3.877934 2.617416 2.674255 23 C 8.505920 8.401523 6.079234 4.784841 4.870478 24 C 8.805467 8.377702 6.027457 4.829451 4.733786 25 C 10.207315 9.648565 7.302170 6.183553 5.979420 26 C 11.287305 10.867341 8.478216 7.327599 7.201178 27 C 12.581958 12.060364 9.681347 8.578763 8.381048 28 C 12.897486 12.167670 9.859686 8.845015 8.525961 29 C 11.973637 11.100823 8.876556 7.932144 7.531749 30 C 10.607204 9.795975 7.550103 6.561633 6.195925 31 C 14.298457 13.507455 11.221007 10.243214 9.889700 32 H 1.080210 3.134447 4.462126 4.884480 5.443162 33 H 3.150010 1.080287 2.876186 4.058927 4.419185 34 H 5.158959 5.481569 4.171697 2.768380 2.226661 35 H 7.438322 6.928350 6.317246 5.342629 3.791066 36 H 5.962894 4.893759 2.760786 2.185909 2.209894 37 H 9.275911 9.324068 7.023688 5.725012 5.841733 38 H 11.208082 10.977479 8.574765 7.378838 7.371367 39 H 13.433040 12.999612 10.596351 9.473777 9.322394 40 H 12.409215 11.385414 9.264887 8.416913 7.934616 41 H 9.933488 8.985714 6.839061 5.935685 5.484850 42 H 4.143982 2.665994 1.087397 2.175499 2.896544 43 H 3.893549 3.176324 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746065 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726959 4.044952 3.616466 2.649925 22 C 3.095912 4.133867 4.643432 4.573455 3.880562 23 C 4.720561 5.567106 6.300247 6.604445 6.139450 24 C 4.841453 5.576959 5.999933 6.180772 5.785546 25 C 6.105060 6.668322 6.902493 7.107731 6.857852 26 C 7.184186 7.737080 8.085349 8.398092 8.165699 27 C 8.393837 8.844600 9.059857 9.373584 9.231175 28 C 8.669918 9.021849 9.011146 9.236472 9.178258 29 C 7.809824 8.134493 7.976040 8.089112 8.044970 30 C 6.494097 6.916456 6.853572 6.941278 6.801737 31 C 10.038471 10.319826 10.226132 10.455878 10.464144 32 H 5.612713 6.269273 6.959914 6.533147 5.690501 33 H 5.522176 6.127737 6.006431 4.885314 3.868625 34 H 1.082889 2.109502 3.402441 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381287 4.359025 3.684824 2.728061 37 H 5.538021 6.326386 7.149638 7.561291 7.141938 38 H 7.236445 7.864307 8.396421 8.771393 8.475781 39 H 9.260454 9.713303 10.000783 10.371230 10.228804 40 H 8.305110 8.541706 8.202172 8.234309 8.265161 41 H 5.936176 6.332426 6.118641 6.072602 5.934882 42 H 4.305812 5.242897 5.254456 4.231879 2.933980 43 H 4.676038 5.872258 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097036 4.721659 3.024829 2.507393 1.400824 27 C 7.281680 5.973542 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209432 4.268415 2.793507 29 C 6.486406 5.516677 4.953250 3.764002 2.421447 30 C 5.125054 4.130576 3.771793 2.484878 1.400292 31 C 8.829907 7.726985 6.623698 5.706800 4.231903 32 H 6.320220 7.339355 9.052710 9.475913 10.908692 33 H 4.999403 6.450240 8.783480 8.595311 9.769732 34 H 2.968771 3.076151 4.279148 4.701669 6.052657 35 H 4.842930 5.244572 6.654000 6.264943 6.981829 36 H 1.085542 2.129428 4.483872 3.906919 4.937877 37 H 4.931125 3.482382 1.080023 2.211394 2.944257 38 H 6.291934 4.839901 2.725373 2.734148 2.161375 39 H 8.227247 6.869130 5.071574 4.655329 3.406622 40 H 6.949360 6.155324 5.896414 4.634550 3.406265 41 H 4.466913 3.730110 4.035694 2.673466 2.145541 42 H 2.752522 4.145137 6.480887 6.199318 7.341429 43 H 3.077335 4.102061 6.081192 6.113106 7.381800 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249436 13.639026 12.769218 11.391953 33 H 11.047023 12.169974 12.157114 11.016439 9.767261 34 H 6.985945 8.266517 8.714478 7.997226 6.665141 35 H 8.114345 8.972827 8.842764 7.825089 6.828476 36 H 6.256498 7.319968 7.303548 6.217656 4.927881 37 H 2.914789 4.248418 5.283673 5.309353 4.310940 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599627 9.713056 9.737729 8.653299 7.387253 43 H 8.470765 9.682915 9.934985 9.031878 7.721366 31 32 33 34 35 31 C 0.000000 32 H 15.054178 0.000000 33 H 13.448190 4.165531 0.000000 34 H 10.112842 5.561698 6.092760 0.000000 35 H 9.972565 8.003791 6.997628 4.185578 0.000000 36 H 8.622635 6.889622 4.865452 3.979352 5.083127 37 H 6.626405 9.743004 9.761305 4.968417 7.445102 38 H 4.587855 11.772497 11.255820 6.877728 8.490583 39 H 2.672164 14.060655 13.148289 9.052551 9.897659 40 H 2.673249 13.250264 11.202915 8.612502 7.985676 41 H 4.602988 10.766428 8.885850 6.258075 6.131429 42 H 11.045231 5.193493 2.568674 4.792612 6.215869 43 H 11.294521 4.798116 3.534784 4.763702 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605912 2.255498 0.000000 39 H 8.319492 4.703002 2.462460 0.000000 40 H 6.540979 6.331143 4.957396 4.298185 0.000000 41 H 4.124306 4.781616 4.293615 4.957497 2.485961 42 H 2.492204 7.489582 8.827458 10.680039 8.921679 43 H 3.227043 6.963877 8.499346 10.550179 9.473349 41 42 43 41 H 0.000000 42 H 6.571546 0.000000 43 H 7.097879 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050870336 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2239 186. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3118 511. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001559 -0.000000376 -0.000000072 2 9 -0.000000658 -0.000002009 0.000000389 3 9 -0.000001760 0.000001340 -0.000000003 4 8 0.000001060 0.000000762 -0.000000167 5 1 0.000001130 0.000000942 -0.000000361 6 7 -0.000000607 0.000002454 -0.000000348 7 7 0.000000532 0.000001864 -0.000000401 8 7 -0.000000135 0.000002131 -0.000000375 9 7 0.000000196 -0.000000270 -0.000000043 10 7 -0.000000228 -0.000002260 0.000000338 11 6 0.000000195 0.000001997 -0.000000422 12 6 -0.000000639 0.000002548 -0.000000265 13 6 -0.000000010 0.000002011 -0.000000331 14 6 0.000000271 0.000001138 -0.000000234 15 6 -0.000000561 0.000000222 -0.000000055 16 6 -0.000000237 -0.000000587 0.000000125 17 6 -0.000000790 -0.000001116 0.000000304 18 6 -0.000001805 -0.000001174 0.000000398 19 6 -0.000002088 -0.000000090 0.000000217 20 6 -0.000001372 0.000000496 0.000000022 21 6 -0.000000104 0.000000607 -0.000000013 22 6 0.000000531 0.000000101 -0.000000073 23 6 0.000001600 -0.000000938 0.000000061 24 6 0.000000806 -0.000000739 0.000000039 25 6 0.000000614 -0.000001079 0.000000158 26 6 0.000001316 -0.000001520 0.000000114 27 6 0.000001089 -0.000001928 0.000000182 28 6 0.000000188 -0.000001716 0.000000168 29 6 -0.000000472 -0.000001171 0.000000189 30 6 -0.000000273 -0.000000952 0.000000156 31 6 -0.000000040 -0.000001945 0.000000585 32 1 0.000000589 0.000001886 -0.000000415 33 1 -0.000001343 0.000002878 -0.000000365 34 1 0.000000484 -0.000000749 0.000000078 35 1 -0.000002182 -0.000001574 0.000000507 36 1 -0.000000555 0.000001041 -0.000000135 37 1 0.000002160 -0.000001382 0.000000016 38 1 0.000001964 -0.000001694 0.000000112 39 1 0.000001572 -0.000002243 0.000000260 40 1 -0.000001168 -0.000001046 0.000000303 41 1 -0.000000775 -0.000000511 0.000000159 42 1 -0.000000622 0.000002251 -0.000000332 43 1 0.000000568 0.000002401 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002878 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 0.000000220 RMS 0.000000055 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 50 DE= -1.09D-11 DEPred=-1.21D-12 R= 9.01D+00 Trust test= 9.01D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00112 0.00246 0.00379 0.01050 0.01136 Eigenvalues --- 0.01321 0.01531 0.01592 0.01731 0.01798 Eigenvalues --- 0.01836 0.01890 0.01920 0.02045 0.02089 Eigenvalues --- 0.02103 0.02146 0.02153 0.02186 0.02193 Eigenvalues --- 0.02206 0.02216 0.02256 0.02374 0.02405 Eigenvalues --- 0.02507 0.02520 0.02558 0.02601 0.02641 Eigenvalues --- 0.03154 0.03374 0.04699 0.05374 0.05730 Eigenvalues --- 0.05883 0.06038 0.06531 0.07332 0.07559 Eigenvalues --- 0.08290 0.09152 0.09369 0.10657 0.12583 Eigenvalues --- 0.13150 0.14166 0.15810 0.15892 0.15995 Eigenvalues --- 0.15996 0.16003 0.16008 0.16067 0.16113 Eigenvalues --- 0.16643 0.17110 0.17790 0.20630 0.21553 Eigenvalues --- 0.21995 0.22246 0.22867 0.22995 0.23698 Eigenvalues --- 0.23795 0.24161 0.24322 0.24616 0.24994 Eigenvalues --- 0.25039 0.25386 0.26049 0.26447 0.28478 Eigenvalues --- 0.29473 0.29914 0.30902 0.31516 0.32989 Eigenvalues --- 0.33234 0.33603 0.34362 0.34612 0.34972 Eigenvalues --- 0.35070 0.35188 0.35254 0.35308 0.35402 Eigenvalues --- 0.35433 0.35502 0.35571 0.35696 0.35903 Eigenvalues --- 0.36009 0.36226 0.37167 0.40104 0.42091 Eigenvalues --- 0.42503 0.43935 0.45771 0.46000 0.46412 Eigenvalues --- 0.46980 0.47813 0.48284 0.48879 0.49670 Eigenvalues --- 0.50770 0.51079 0.52096 0.52844 0.53844 Eigenvalues --- 0.54799 0.55550 0.56997 0.58829 0.61170 Eigenvalues --- 0.64862 0.67676 1.29931 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-8.26477422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.08284 0.91716 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 -0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 0.00000 -0.00000 0.00000 -0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 0.00000 2.74789 R13 2.45654 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0.00089 D110 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 -0.00000 0.00000 -0.00000 0.00089 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=-5.122354D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584650 5.330251 7.265217 2 9 0 -1.125423 7.963636 3.821227 3 9 0 3.877693 9.621055 3.833775 4 8 0 3.100402 5.639144 4.899516 5 1 0 3.273689 5.388920 3.970153 6 7 0 5.295555 7.402839 0.961016 7 7 0 4.412878 6.002105 2.487233 8 7 0 4.967168 7.072506 3.096489 9 7 0 2.037919 7.548861 8.475190 10 7 0 -0.336808 9.378622 15.477736 11 6 0 4.632031 6.248138 1.207807 12 6 0 5.484375 7.896153 2.171181 13 6 0 4.926708 7.188469 4.545412 14 6 0 3.519866 6.944324 5.056012 15 6 0 2.407636 8.020042 4.911257 16 6 0 1.048159 7.531966 4.566386 17 6 0 0.103974 8.391324 4.139990 18 6 0 0.340260 9.823142 4.264343 19 6 0 1.629368 10.190994 4.202191 20 6 0 2.656449 9.360460 4.347687 21 6 0 3.044775 7.597288 6.287411 22 6 0 2.261854 6.935265 7.351266 23 6 0 0.958189 5.544104 8.847041 24 6 0 1.299536 6.773125 9.341386 25 6 0 0.947523 7.316333 10.666804 26 6 0 0.338342 6.517526 11.643079 27 6 0 0.004316 7.043583 12.880732 28 6 0 0.282819 8.386625 13.160060 29 6 0 0.896404 9.193139 12.195983 30 6 0 1.225023 8.657215 10.959802 31 6 0 -0.060417 8.936584 14.444085 32 1 0 4.301031 5.570797 0.434179 33 1 0 5.970543 8.826995 2.424543 34 1 0 0.817727 6.479335 4.673707 35 1 0 -0.478057 10.458550 4.597200 36 1 0 3.667896 8.390617 6.688348 37 1 0 0.377325 4.763368 9.315547 38 1 0 0.129579 5.472164 11.442400 39 1 0 -0.466183 6.422524 13.634567 40 1 0 1.110380 10.232212 12.420020 41 1 0 1.700271 9.271547 10.204359 42 1 0 5.298533 8.173798 4.816158 43 1 0 5.571044 6.420353 4.982503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112756 0.000000 3 F 5.953472 5.270519 0.000000 4 O 2.826563 4.942020 4.194711 0.000000 5 H 3.703207 5.099365 4.277194 0.977934 0.000000 6 N 7.603248 7.051543 3.896608 4.841601 4.147134 7 N 5.592798 6.024942 3.898256 2.770098 1.967943 8 N 5.644039 6.199922 2.868039 2.964836 2.542759 9 N 2.567434 5.642530 5.405691 4.190625 5.146633 10 N 9.355575 11.768530 12.385581 11.734430 12.703459 11 C 6.842606 6.551425 4.340657 4.042954 3.195920 12 C 6.909479 6.812975 2.884602 4.268633 3.796004 13 C 4.692511 6.144397 2.743052 2.420989 2.510333 14 C 3.351250 4.913492 2.964252 1.379832 1.912845 15 C 3.667888 3.697818 2.425959 2.479664 2.925496 16 C 3.524068 2.337960 3.592670 2.811663 3.146605 17 C 4.618399 1.340128 3.980825 4.138835 4.369253 18 C 5.544350 2.408805 3.569267 5.052491 5.324836 19 C 5.745516 3.563023 2.348516 4.834205 5.081097 20 C 5.089530 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858685 3.287813 2.400765 3.209201 22 C 1.744156 4.999237 4.711385 2.897270 3.853170 23 C 1.714746 5.954358 7.090689 4.492334 5.400894 24 C 2.544338 6.145722 6.715011 4.925367 5.887567 25 C 3.990144 7.181785 7.783825 6.380397 7.346503 26 C 4.704103 8.087967 9.118340 7.340039 8.292395 27 C 6.080047 9.175916 10.173192 8.675137 9.634580 28 C 6.766488 9.453882 10.071074 9.150083 10.118593 29 C 6.301432 8.702643 8.888066 8.409930 9.369517 30 C 4.984775 7.547510 7.664588 7.025160 7.983356 31 C 8.200490 10.720353 11.338249 10.581242 11.550127 32 H 7.355247 6.829654 5.304815 4.624437 3.686682 33 H 7.409143 7.283464 2.645087 4.952332 4.634900 34 H 2.936748 2.589537 4.465343 2.442850 2.777723 35 H 6.137795 2.691806 4.500753 6.010278 6.337976 36 H 3.746803 5.601661 3.115538 3.330552 4.068681 37 H 2.445985 6.533568 8.117852 5.261508 6.111749 38 H 4.425634 8.115710 9.442078 7.187698 8.107209 39 H 6.779940 9.955464 11.187286 9.467593 10.414215 40 H 7.129246 9.169760 9.041854 9.034071 9.976855 41 H 4.917899 7.102080 6.741488 6.579975 7.511042 42 H 5.279828 6.503943 2.253533 3.356070 3.545598 43 H 4.721275 6.969430 3.798881 2.592536 2.714138 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624841 6.143114 0.000000 10 N 15.695936 14.237751 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431143 12 C 1.320421 2.198957 1.342420 7.192997 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329521 14 C 4.486903 2.878172 2.439436 3.775237 11.375942 15 C 4.932081 3.737507 3.277562 3.613907 11.001281 16 C 5.572768 4.240836 4.210741 4.032203 11.152840 17 C 6.167293 5.196791 5.145759 4.821188 11.389185 18 C 6.428436 5.860432 5.508009 5.077956 11.242607 19 C 5.632047 5.313737 4.699836 5.040467 11.474481 20 C 4.718761 4.221953 3.484201 4.549808 11.525533 21 C 5.785698 4.342542 3.762044 2.408835 9.953408 22 C 7.089236 5.399677 5.043877 1.299943 8.874826 23 C 9.190051 7.252021 7.174732 2.307192 7.768311 24 C 9.305660 7.567482 7.248441 1.377413 6.864476 25 C 10.635562 8.980048 8.574770 2.458903 5.389583 26 C 11.809497 10.034791 9.735412 3.740018 4.831799 27 C 13.046298 11.337765 10.970969 4.878487 3.509017 28 C 13.225432 11.689849 11.177903 5.072497 2.596077 29 C 12.197631 10.807781 10.191614 4.225045 3.510715 30 C 10.868230 9.433794 8.851364 2.839462 4.834405 31 C 14.588761 13.099155 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584421 16.196225 33 H 2.150754 3.226493 2.129907 7.328676 14.507681 34 H 5.889642 4.234800 4.478542 4.133283 11.245704 35 H 7.476216 6.945007 6.585432 5.462164 10.934910 36 H 6.035504 4.889720 4.040665 2.560896 9.709127 37 H 10.047586 8.027829 8.066937 3.350035 7.731955 38 H 11.843742 9.940951 9.778425 4.093747 5.635767 39 H 13.956272 12.175592 11.874126 5.844512 3.486047 40 H 12.523171 11.289843 10.572927 4.860286 3.488925 41 H 10.092449 8.809173 8.125898 2.464077 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119320 43 H 4.148919 2.782562 2.084950 5.094641 12.401774 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617668 1.516418 0.000000 15 C 4.669381 4.121854 2.677887 1.554084 0.000000 16 C 5.076653 5.054666 3.893787 2.587353 1.485037 17 C 5.804675 5.750662 4.986982 3.821155 2.457553 18 C 6.367289 5.878480 5.296793 4.361678 2.818460 19 C 5.790374 4.924670 4.472741 3.852773 2.412781 20 C 4.842347 3.857271 3.148129 2.661753 1.475209 21 C 5.490169 4.794196 2.596799 1.472554 1.574314 22 C 6.620572 6.175858 3.877934 2.617416 2.674254 23 C 8.505920 8.401523 6.079234 4.784841 4.870478 24 C 8.805466 8.377702 6.027458 4.829451 4.733785 25 C 10.207314 9.648566 7.302171 6.183553 5.979419 26 C 11.287304 10.867342 8.478216 7.327599 7.201178 27 C 12.581957 12.060365 9.681348 8.578763 8.381047 28 C 12.897485 12.167671 9.859688 8.845015 8.525959 29 C 11.973636 11.100824 8.876559 7.932144 7.531747 30 C 10.607203 9.795976 7.550105 6.561634 6.195923 31 C 14.298456 13.507456 11.221009 10.243214 9.889698 32 H 1.080210 3.134448 4.462126 4.884479 5.443159 33 H 3.150011 1.080287 2.876186 4.058928 4.419188 34 H 5.158957 5.481570 4.171697 2.768380 2.226661 35 H 7.438317 6.928350 6.317246 5.342629 3.791066 36 H 5.962894 4.893760 2.760786 2.185909 2.209894 37 H 9.275910 9.324069 7.023687 5.725012 5.841734 38 H 11.208082 10.977480 8.574765 7.378838 7.371367 39 H 13.433039 12.999612 10.596352 9.473777 9.322394 40 H 12.409214 11.385416 9.264890 8.416914 7.934613 41 H 9.933487 8.985716 6.839064 5.935686 5.484847 42 H 4.143982 2.665994 1.087397 2.175499 2.896545 43 H 3.893550 3.176323 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746065 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726959 4.044952 3.616466 2.649925 22 C 3.095912 4.133867 4.643432 4.573455 3.880562 23 C 4.720561 5.567107 6.300248 6.604446 6.139450 24 C 4.841452 5.576958 5.999932 6.180772 5.785546 25 C 6.105057 6.668319 6.902490 7.107729 6.857851 26 C 7.184185 7.737079 8.085348 8.398091 8.165699 27 C 8.393835 8.844598 9.059855 9.373583 9.231174 28 C 8.669915 9.021844 9.011142 9.236469 9.178257 29 C 7.809819 8.134487 7.976034 8.089108 8.044968 30 C 6.494093 6.916451 6.853566 6.941274 6.801735 31 C 10.038467 10.319821 10.226127 10.455874 10.464142 32 H 5.612709 6.269267 6.959907 6.533140 5.690496 33 H 5.522179 6.127740 6.006435 4.885317 3.868628 34 H 1.082889 2.109502 3.402440 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381287 4.359025 3.684824 2.728060 37 H 5.538021 6.326387 7.149640 7.561292 7.141939 38 H 7.236446 7.864308 8.396422 8.771394 8.475782 39 H 9.260453 9.713302 10.000782 10.371230 10.228804 40 H 8.305105 8.541698 8.202164 8.234303 8.265158 41 H 5.936171 6.332418 6.118633 6.072596 5.934878 42 H 4.305813 5.242897 5.254457 4.231880 2.933980 43 H 4.676037 5.872258 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097036 4.721659 3.024829 2.507393 1.400824 27 C 7.281680 5.973542 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209432 4.268415 2.793507 29 C 6.486406 5.516677 4.953250 3.764002 2.421446 30 C 5.125055 4.130576 3.771792 2.484878 1.400292 31 C 8.829907 7.726985 6.623698 5.706800 4.231903 32 H 6.320219 7.339354 9.052710 9.475912 10.908691 33 H 4.999405 6.450242 8.783481 8.595313 9.769734 34 H 2.968771 3.076150 4.279147 4.701667 6.052654 35 H 4.842931 5.244572 6.654001 6.264941 6.981826 36 H 1.085542 2.129428 4.483872 3.906919 4.937877 37 H 4.931125 3.482382 1.080023 2.211394 2.944257 38 H 6.291934 4.839901 2.725373 2.734147 2.161375 39 H 8.227247 6.869130 5.071574 4.655329 3.406622 40 H 6.949360 6.155324 5.896414 4.634550 3.406265 41 H 4.466913 3.730110 4.035694 2.673466 2.145541 42 H 2.752522 4.145137 6.480888 6.199319 7.341431 43 H 3.077336 4.102062 6.081192 6.113108 7.381802 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249435 13.639024 12.769216 11.391951 33 H 11.047024 12.169976 12.157116 11.016442 9.767263 34 H 6.985944 8.266515 8.714475 7.997222 6.665136 35 H 8.114344 8.972824 8.842759 7.825082 6.828469 36 H 6.256498 7.319969 7.303549 6.217657 4.927883 37 H 2.914789 4.248418 5.283673 5.309353 4.310940 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599628 9.713057 9.737731 8.653301 7.387256 43 H 8.470767 9.682918 9.934988 9.031882 7.721370 31 32 33 34 35 31 C 0.000000 32 H 15.054176 0.000000 33 H 13.448192 4.165531 0.000000 34 H 10.112838 5.561695 6.092763 0.000000 35 H 9.972559 8.003784 6.997632 4.185578 0.000000 36 H 8.622636 6.889621 4.865454 3.979352 5.083127 37 H 6.626405 9.743003 9.761306 4.968417 7.445104 38 H 4.587855 11.772497 11.255821 6.877728 8.490585 39 H 2.672164 14.060654 13.148291 9.052550 9.897658 40 H 2.673249 13.250261 11.202918 8.612496 7.985666 41 H 4.602988 10.766425 8.885853 6.258070 6.131420 42 H 11.045233 5.193493 2.568673 4.792612 6.215869 43 H 11.294525 4.798117 3.534782 4.763702 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605912 2.255498 0.000000 39 H 8.319492 4.703003 2.462460 0.000000 40 H 6.540980 6.331143 4.957396 4.298185 0.000000 41 H 4.124308 4.781615 4.293615 4.957497 2.485961 42 H 2.492205 7.489582 8.827458 10.680040 8.921682 43 H 3.227045 6.963877 8.499346 10.550181 9.473355 41 42 43 41 H 0.000000 42 H 6.571549 0.000000 43 H 7.097885 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256893 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7052351190 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1942 33. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2341 1830. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 2 cycles NFock= 2 Conv=0.56D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001515 -0.000000424 -0.000000090 2 9 -0.000000612 -0.000001999 0.000000400 3 9 -0.000001742 0.000001354 -0.000000024 4 8 0.000001067 0.000000754 -0.000000241 5 1 0.000001146 0.000000936 -0.000000283 6 7 -0.000000590 0.000002521 -0.000000389 7 7 0.000000630 0.000001783 -0.000000380 8 7 -0.000000134 0.000002175 -0.000000371 9 7 0.000000222 -0.000000264 0.000000029 10 7 -0.000000193 -0.000002284 0.000000390 11 6 0.000000260 0.000002002 -0.000000362 12 6 -0.000000767 0.000002548 -0.000000335 13 6 -0.000000008 0.000002001 -0.000000361 14 6 0.000000231 0.000001096 -0.000000203 15 6 -0.000000528 0.000000276 -0.000000036 16 6 -0.000000246 -0.000000575 0.000000133 17 6 -0.000000844 -0.000001167 0.000000279 18 6 -0.000001793 -0.000001106 0.000000380 19 6 -0.000002064 -0.000000109 0.000000215 20 6 -0.000001445 0.000000488 0.000000059 21 6 -0.000000092 0.000000615 -0.000000047 22 6 0.000000509 0.000000089 -0.000000049 23 6 0.000001588 -0.000000913 0.000000024 24 6 0.000000830 -0.000000723 0.000000050 25 6 0.000000603 -0.000001077 0.000000132 26 6 0.000001313 -0.000001520 0.000000056 27 6 0.000001037 -0.000002024 0.000000171 28 6 0.000000212 -0.000001749 0.000000156 29 6 -0.000000385 -0.000001108 0.000000121 30 6 -0.000000270 -0.000000993 0.000000134 31 6 -0.000000106 -0.000001864 0.000000653 32 1 0.000000615 0.000001865 -0.000000399 33 1 -0.000001371 0.000002875 -0.000000357 34 1 0.000000484 -0.000000759 0.000000078 35 1 -0.000002190 -0.000001594 0.000000496 36 1 -0.000000563 0.000001035 -0.000000126 37 1 0.000002165 -0.000001358 0.000000004 38 1 0.000001946 -0.000001665 0.000000112 39 1 0.000001555 -0.000002229 0.000000270 40 1 -0.000001145 -0.000001045 0.000000332 41 1 -0.000000762 -0.000000522 0.000000176 42 1 -0.000000631 0.000002247 -0.000000321 43 1 0.000000554 0.000002410 -0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002875 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 0.000000311 RMS 0.000000040 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 51 DE= 9.09D-13 DEPred=-5.12D-12 R=-1.78D-01 Trust test=-1.78D-01 RLast= 1.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00142 0.00229 0.00364 0.01060 0.01115 Eigenvalues --- 0.01316 0.01527 0.01590 0.01710 0.01796 Eigenvalues --- 0.01847 0.01890 0.01929 0.02051 0.02090 Eigenvalues --- 0.02105 0.02146 0.02152 0.02185 0.02193 Eigenvalues --- 0.02206 0.02216 0.02251 0.02380 0.02409 Eigenvalues --- 0.02509 0.02529 0.02555 0.02607 0.02640 Eigenvalues --- 0.03150 0.03332 0.04712 0.05363 0.05717 Eigenvalues --- 0.05878 0.06060 0.06530 0.07338 0.07549 Eigenvalues --- 0.08263 0.09145 0.09367 0.10417 0.12399 Eigenvalues --- 0.13087 0.14090 0.15803 0.15894 0.15993 Eigenvalues --- 0.15995 0.16004 0.16007 0.16066 0.16110 Eigenvalues --- 0.16660 0.17060 0.17788 0.20636 0.21411 Eigenvalues --- 0.21992 0.22221 0.22893 0.23041 0.23703 Eigenvalues --- 0.23784 0.24170 0.24321 0.24603 0.24999 Eigenvalues --- 0.25002 0.25416 0.26041 0.26488 0.28452 Eigenvalues --- 0.29428 0.29905 0.30860 0.31462 0.32905 Eigenvalues --- 0.33213 0.33515 0.34370 0.34619 0.34967 Eigenvalues --- 0.35072 0.35187 0.35255 0.35307 0.35403 Eigenvalues --- 0.35433 0.35503 0.35572 0.35695 0.35898 Eigenvalues --- 0.36009 0.36231 0.37138 0.40067 0.42086 Eigenvalues --- 0.42503 0.43820 0.45778 0.46129 0.46395 Eigenvalues --- 0.47023 0.47830 0.48257 0.48886 0.49595 Eigenvalues --- 0.50779 0.50984 0.52110 0.52858 0.53871 Eigenvalues --- 0.54792 0.55509 0.57007 0.58838 0.61102 Eigenvalues --- 0.64870 0.67705 1.29930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.63238745D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42349359D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 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2.04095 -0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 -0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61855 R40 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 -0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A7 2.27655 0.00000 0.00000 0.00000 0.00000 2.27656 A8 1.95004 0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 -0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 0.00000 0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A12 1.92560 -0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90266 A18 1.95982 -0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97810 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A23 2.00006 0.00000 0.00000 -0.00000 -0.00000 2.00005 A24 2.11901 -0.00000 0.00000 0.00000 0.00000 2.11901 A25 2.10540 -0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14053 D99 3.12778 -0.00000 0.00000 -0.00001 -0.00001 3.12777 D100 -0.00892 -0.00000 0.00000 -0.00000 -0.00000 -0.00893 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13538 D104 -0.00335 0.00000 0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14120 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 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 0.000039 0.000004 NO Predicted change in Energy=-1.848959D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584588 5.330278 7.265194 2 9 0 -1.125422 7.963657 3.821176 3 9 0 3.877699 9.621061 3.833780 4 8 0 3.100384 5.639152 4.899515 5 1 0 3.273694 5.388916 3.970160 6 7 0 5.295573 7.402817 0.961032 7 7 0 4.412926 6.002071 2.487256 8 7 0 4.967179 7.072495 3.096506 9 7 0 2.037901 7.548867 8.475188 10 7 0 -0.336744 9.378587 15.477773 11 6 0 4.632082 6.248098 1.207829 12 6 0 5.484367 7.896149 2.171194 13 6 0 4.926699 7.188470 4.545427 14 6 0 3.519851 6.944331 5.056012 15 6 0 2.407626 8.020051 4.911244 16 6 0 1.048150 7.531980 4.566357 17 6 0 0.103973 8.391342 4.139952 18 6 0 0.340262 9.823158 4.264310 19 6 0 1.629372 10.191008 4.202171 20 6 0 2.656448 9.360469 4.347678 21 6 0 3.044750 7.597298 6.287405 22 6 0 2.261821 6.935279 7.351257 23 6 0 0.958137 5.544127 8.847023 24 6 0 1.299510 6.773136 9.341379 25 6 0 0.947515 7.316335 10.666806 26 6 0 0.338383 6.517511 11.643097 27 6 0 0.004374 7.043559 12.880758 28 6 0 0.282847 8.386609 13.160079 29 6 0 0.896384 9.193140 12.195985 30 6 0 1.224986 8.657224 10.959796 31 6 0 -0.060369 8.936559 14.444114 32 1 0 4.301110 5.570738 0.434205 33 1 0 5.970505 8.827008 2.424551 34 1 0 0.817714 6.479349 4.673673 35 1 0 -0.478056 10.458569 4.597159 36 1 0 3.667869 8.390627 6.688346 37 1 0 0.377256 4.763400 9.315523 38 1 0 0.129649 5.472142 11.442425 39 1 0 -0.466085 6.422487 13.634606 40 1 0 1.110338 10.232219 12.420017 41 1 0 1.700198 9.271569 10.204340 42 1 0 5.298523 8.173801 4.816171 43 1 0 5.571029 6.420357 4.982531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112739 0.000000 3 F 5.953468 5.270519 0.000000 4 O 2.826567 4.942022 4.194712 0.000000 5 H 3.703211 5.099383 4.277203 0.977934 0.000000 6 N 7.603242 7.051535 3.896620 4.841592 4.147124 7 N 5.592808 6.024987 3.898292 2.770103 1.967946 8 N 5.644042 6.199927 2.868052 2.964834 2.542754 9 N 2.567434 5.642561 5.405692 4.190623 5.146635 10 N 9.355574 11.768615 12.385593 11.734426 12.703460 11 C 6.842608 6.551456 4.340689 4.042952 3.195916 12 C 6.909473 6.812952 2.884596 4.268624 3.795994 13 C 4.692518 6.144398 2.743053 2.420990 2.510329 14 C 3.351253 4.913493 2.964252 1.379832 1.912846 15 C 3.667882 3.697818 2.425959 2.479664 2.925505 16 C 3.524057 2.337960 3.592670 2.811664 3.146620 17 C 4.618384 1.340128 3.980824 4.138836 4.369270 18 C 5.544333 2.408805 3.569266 5.052492 5.324852 19 C 5.745504 3.563024 2.348516 4.834207 5.081113 20 C 5.089522 4.065812 1.350353 3.788114 4.036923 21 C 2.868366 4.858687 3.287810 2.400764 3.209204 22 C 1.744156 4.999245 4.711383 2.897269 3.853173 23 C 1.714746 5.954367 7.090687 4.492335 5.400897 24 C 2.544337 6.145753 6.715012 4.925365 5.887568 25 C 3.990143 7.181834 7.783828 6.380394 7.346503 26 C 4.704103 8.088047 9.118345 7.340031 8.292390 27 C 6.080046 9.176004 10.173199 8.675130 9.634576 28 C 6.766488 9.453953 10.071082 9.150079 10.118594 29 C 6.301431 8.702687 8.888073 8.409930 9.369521 30 C 4.984774 7.547540 7.664593 7.025161 7.983361 31 C 8.200489 10.720433 11.338259 10.581238 11.550127 32 H 7.355252 6.829706 5.304856 4.624437 3.686681 33 H 7.409131 7.283414 2.645048 4.952320 4.634886 34 H 2.936740 2.589537 4.465342 2.442850 2.777735 35 H 6.137775 2.691805 4.500753 6.010277 6.337991 36 H 3.746806 5.601661 3.115533 3.330551 4.068682 37 H 2.445986 6.533570 8.117849 5.261510 6.111753 38 H 4.425633 8.115805 9.442081 7.187685 8.107199 39 H 6.779940 9.955569 11.187294 9.467583 10.414209 40 H 7.129245 9.169791 9.041862 9.034074 9.976862 41 H 4.917898 7.102081 6.741491 6.579980 7.511051 42 H 5.279835 6.503941 2.253529 3.356070 3.545595 43 H 4.721286 6.969432 3.798882 2.592540 2.714132 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624851 6.143111 0.000000 10 N 15.695936 14.237759 13.665483 7.617284 0.000000 11 C 1.354439 1.321170 2.087827 7.825361 15.431153 12 C 1.320421 2.198957 1.342420 7.192988 14.599589 13 C 3.609695 2.430550 1.454119 4.890609 12.329503 14 C 4.486899 2.878185 2.439436 3.775235 11.375940 15 C 4.932077 3.737538 3.277567 3.613919 11.001306 16 C 5.572760 4.240873 4.210745 4.032226 11.152887 17 C 6.167287 5.196836 5.145766 4.821214 11.389252 18 C 6.428437 5.860480 5.508019 5.077980 11.242675 19 C 5.632053 5.313785 4.699848 5.040483 11.474530 20 C 4.718766 4.221993 3.484212 4.549818 11.525560 21 C 5.785696 4.342556 3.762046 2.408834 9.953409 22 C 7.089232 5.399689 5.043877 1.299943 8.874827 23 C 9.190045 7.252029 7.174732 2.307192 7.768310 24 C 9.305656 7.567490 7.248438 1.377413 6.864476 25 C 10.635559 8.980056 8.574765 2.458902 5.389584 26 C 11.809488 10.034790 9.735398 3.740014 4.831800 27 C 13.046291 11.337765 10.970955 4.878485 3.509017 28 C 13.225430 11.689856 11.177896 5.072498 2.596078 29 C 12.197635 10.807795 10.191616 4.225048 3.510716 30 C 10.868233 9.433809 8.851367 2.839465 4.834406 31 C 14.588761 13.099162 12.550664 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584434 16.196244 33 H 2.150754 3.226493 2.129907 7.328658 14.507661 34 H 5.889628 4.234828 4.478541 4.133308 11.245751 35 H 7.476218 6.945054 6.585441 5.462189 10.934994 36 H 6.035504 4.889731 4.040667 2.560890 9.709120 37 H 10.047581 8.027837 8.066938 3.350035 7.731951 38 H 11.843727 9.940943 9.778404 4.093740 5.635767 39 H 13.956261 12.175588 11.874108 5.844509 3.486046 40 H 12.523180 11.289862 10.572934 4.860291 3.488927 41 H 10.092457 8.809195 8.125909 2.464085 5.654174 42 H 3.931478 3.305229 2.068794 4.940709 12.119303 43 H 4.148922 2.782546 2.084949 5.094623 12.401735 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539446 0.000000 14 C 4.065748 3.617659 1.516418 0.000000 15 C 4.669400 4.121840 2.677887 1.554084 0.000000 16 C 5.076675 5.054646 3.893787 2.587354 1.485037 17 C 5.804706 5.750641 4.986983 3.821156 2.457553 18 C 6.367327 5.878462 5.296794 4.361678 2.818460 19 C 5.790414 4.924656 4.472743 3.852774 2.412782 20 C 4.842379 3.857259 3.148131 2.661753 1.475209 21 C 5.490178 4.794188 2.596799 1.472554 1.574315 22 C 6.620578 6.175850 3.877933 2.617416 2.674257 23 C 8.505923 8.401515 6.079234 4.784842 4.870480 24 C 8.805471 8.377693 6.027450 4.829450 4.733795 25 C 10.207321 9.648556 7.302159 6.183551 5.979434 26 C 11.287304 10.867324 8.478193 7.327591 7.201197 27 C 12.581959 12.060348 9.681324 8.578757 8.381069 28 C 12.897494 12.167660 9.859672 8.845013 8.525980 29 C 11.973650 11.100821 8.876553 7.932146 7.531763 30 C 10.607217 9.795973 7.550103 6.561636 6.195935 31 C 14.298466 13.507446 11.220992 10.243212 9.889721 32 H 1.080210 3.134447 4.462125 4.884488 5.443187 33 H 3.150011 1.080287 2.876187 4.058912 4.419155 34 H 5.158968 5.481548 4.171697 2.768381 2.226661 35 H 7.438356 6.928333 6.317247 5.342629 3.791066 36 H 5.962902 4.893755 2.760786 2.185908 2.209894 37 H 9.275913 9.324062 7.023689 5.725015 5.841734 38 H 11.208075 10.977456 8.574733 7.378826 7.371387 39 H 13.433038 12.999592 10.596322 9.473768 9.322418 40 H 12.409232 11.385417 9.264890 8.416919 7.934628 41 H 9.933505 8.985719 6.839072 5.935693 5.484854 42 H 4.143984 2.665995 1.087397 2.175499 2.896543 43 H 3.893541 3.176332 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738154 2.363419 1.328853 0.000000 21 C 2.636794 3.726959 4.044950 3.616466 2.649923 22 C 3.095919 4.133873 4.643434 4.573456 3.880562 23 C 4.720567 5.567112 6.300249 6.604446 6.139449 24 C 4.841473 5.576983 5.999952 6.180785 5.785553 25 C 6.105088 6.668359 6.902527 7.107754 6.857865 26 C 7.184230 7.737142 8.085407 8.398131 8.165720 27 C 8.393884 8.844666 9.059922 9.373629 9.231199 28 C 8.669956 9.021901 9.011198 9.236509 9.178279 29 C 7.809847 8.134523 7.976069 8.089133 8.044983 30 C 6.494113 6.916476 6.853589 6.941290 6.801746 31 C 10.038512 10.319884 10.226191 10.455919 10.464168 32 H 5.612744 6.269316 6.959964 6.533195 5.690540 33 H 5.522138 6.127692 6.006385 4.885270 3.868588 34 H 1.082889 2.109503 3.402441 3.828513 3.433376 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478942 4.381286 4.359022 3.684821 2.728057 37 H 5.538024 6.326387 7.149635 7.561289 7.141936 38 H 7.236496 7.864381 8.396490 8.771438 8.475803 39 H 9.260509 9.713383 10.000861 10.371283 10.228832 40 H 8.305127 8.541725 8.202189 8.234323 8.265171 41 H 5.936176 6.332419 6.118631 6.072595 5.934881 42 H 4.305811 5.242895 5.254454 4.231877 2.933978 43 H 4.676039 5.872259 6.281388 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097032 4.721656 3.024831 2.507392 1.400824 27 C 7.281677 5.973540 4.407832 3.778586 2.421881 28 C 7.448809 6.305959 5.209431 4.268415 2.793507 29 C 6.486409 5.516679 4.953248 3.764001 2.421446 30 C 5.125058 4.130579 3.771789 2.484877 1.400292 31 C 8.829908 7.726985 6.623697 5.706800 4.231904 32 H 6.320232 7.339365 9.052717 9.475923 10.908704 33 H 4.999387 6.450225 8.783467 8.595295 9.769714 34 H 2.968775 3.076161 4.279159 4.701693 6.052688 35 H 4.842929 5.244574 6.654001 6.264964 6.981869 36 H 1.085542 2.129427 4.483871 3.906915 4.937871 37 H 4.931125 3.482382 1.080023 2.211394 2.944255 38 H 6.291925 4.839895 2.725378 2.734146 2.161375 39 H 8.227242 6.869127 5.071576 4.655329 3.406622 40 H 6.949366 6.155328 5.896411 4.634550 3.406265 41 H 4.466921 3.730115 4.035690 2.673466 2.145541 42 H 2.752523 4.145136 6.480888 6.199312 7.341420 43 H 3.077333 4.102057 6.081189 6.113092 7.381778 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407872 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724330 32 H 11.926393 13.249446 13.639041 12.769238 11.391971 33 H 11.046998 12.169950 12.157095 11.016428 9.767251 34 H 6.985992 8.266565 8.714517 7.997252 6.665160 35 H 8.114416 8.972906 8.842827 7.825124 6.828495 36 H 6.256485 7.319956 7.303541 6.217656 4.927884 37 H 2.914793 4.248420 5.283670 5.309346 4.310934 38 H 1.084729 2.133975 3.386433 3.873186 3.402564 39 H 2.149956 1.084136 2.154960 3.406241 3.874065 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392550 3.873379 3.395354 2.149167 1.083494 42 H 8.599605 9.713034 9.737715 8.653297 7.387255 43 H 8.470724 9.682873 9.934954 9.031864 7.721358 31 32 33 34 35 31 C 0.000000 32 H 15.054195 0.000000 33 H 13.448172 4.165531 0.000000 34 H 10.112883 5.561718 6.092726 0.000000 35 H 9.972637 8.003843 6.997583 4.185578 0.000000 36 H 8.622629 6.889633 4.865440 3.979356 5.083124 37 H 6.626403 9.743009 9.761293 4.968426 7.445097 38 H 4.587857 11.772498 11.255788 6.877783 8.490667 39 H 2.672165 14.060662 13.148261 9.052607 9.897755 40 H 2.673249 13.250287 11.202909 8.612520 7.985696 41 H 4.602989 10.766449 8.885847 6.258079 6.131414 42 H 11.045216 5.193495 2.568674 4.792611 6.215867 43 H 11.294488 4.798105 3.534800 4.763704 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605893 2.255512 0.000000 39 H 8.319476 4.703007 2.462462 0.000000 40 H 6.540984 6.331135 4.957396 4.298186 0.000000 41 H 4.124319 4.781607 4.293615 4.957497 2.485962 42 H 2.492205 7.489584 8.827426 10.680010 8.921684 43 H 3.227040 6.963879 8.499292 10.550127 9.473345 41 42 43 41 H 0.000000 42 H 6.571560 0.000000 43 H 7.097890 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256874 0.0636731 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7037979787 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000080 0.000051 -0.000034 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1165 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2512. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2774 1247. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001586 -0.000000242 -0.000000085 2 9 -0.000000615 -0.000001984 0.000000375 3 9 -0.000001672 0.000001344 -0.000000060 4 8 0.000001061 0.000000814 -0.000000096 5 1 0.000001167 0.000000966 -0.000000399 6 7 -0.000000471 0.000002316 -0.000000134 7 7 0.000000346 0.000001802 -0.000000300 8 7 -0.000000089 0.000001990 -0.000000465 9 7 0.000000205 -0.000000168 -0.000000131 10 7 -0.000000221 -0.000002221 0.000000352 11 6 0.000000224 0.000002161 -0.000000543 12 6 -0.000000718 0.000002810 -0.000000426 13 6 0.000000121 0.000002047 -0.000000269 14 6 0.000000148 0.000000807 -0.000000174 15 6 -0.000000553 0.000000469 0.000000080 16 6 -0.000000052 -0.000000689 0.000000143 17 6 -0.000000907 -0.000001099 0.000000320 18 6 -0.000001842 -0.000001026 0.000000361 19 6 -0.000002125 -0.000000352 0.000000301 20 6 -0.000001429 0.000000538 -0.000000022 21 6 -0.000000121 0.000000709 -0.000000238 22 6 0.000000610 0.000000024 -0.000000080 23 6 0.000001607 -0.000001102 0.000000188 24 6 0.000000760 -0.000000797 -0.000000034 25 6 0.000000625 -0.000001119 0.000000131 26 6 0.000001211 -0.000001563 0.000000351 27 6 0.000001109 -0.000001840 0.000000145 28 6 0.000000185 -0.000001518 0.000000354 29 6 -0.000000520 -0.000001349 0.000000299 30 6 -0.000000221 -0.000000690 0.000000286 31 6 0.000000035 -0.000002201 0.000000142 32 1 0.000000570 0.000001883 -0.000000355 33 1 -0.000001342 0.000002835 -0.000000385 34 1 0.000000461 -0.000000738 0.000000110 35 1 -0.000002191 -0.000001601 0.000000477 36 1 -0.000000577 0.000000978 -0.000000126 37 1 0.000002168 -0.000001383 0.000000002 38 1 0.000001911 -0.000001679 0.000000076 39 1 0.000001566 -0.000002223 0.000000196 40 1 -0.000001152 -0.000001085 0.000000269 41 1 -0.000000771 -0.000000534 0.000000185 42 1 -0.000000601 0.000002258 -0.000000361 43 1 0.000000513 0.000002454 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002835 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 0.000000312 RMS 0.000000071 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 52 DE= 2.50D-11 DEPred=-1.85D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00140 0.00239 0.00354 0.01061 0.01119 Eigenvalues --- 0.01321 0.01532 0.01588 0.01717 0.01798 Eigenvalues --- 0.01836 0.01890 0.01927 0.02049 0.02090 Eigenvalues --- 0.02105 0.02146 0.02153 0.02186 0.02194 Eigenvalues --- 0.02206 0.02217 0.02251 0.02383 0.02408 Eigenvalues --- 0.02509 0.02523 0.02554 0.02600 0.02647 Eigenvalues --- 0.03153 0.03363 0.04690 0.05358 0.05735 Eigenvalues --- 0.05873 0.06036 0.06536 0.07338 0.07550 Eigenvalues --- 0.08271 0.09137 0.09358 0.10492 0.12502 Eigenvalues --- 0.13109 0.14048 0.15804 0.15893 0.15994 Eigenvalues --- 0.15995 0.16004 0.16008 0.16065 0.16107 Eigenvalues --- 0.16634 0.17029 0.17796 0.20635 0.21510 Eigenvalues --- 0.21993 0.22218 0.22878 0.23024 0.23699 Eigenvalues --- 0.23794 0.24163 0.24329 0.24590 0.24988 Eigenvalues --- 0.25020 0.25363 0.26053 0.26437 0.28475 Eigenvalues --- 0.29469 0.29921 0.30872 0.31530 0.33003 Eigenvalues --- 0.33230 0.33589 0.34363 0.34617 0.34975 Eigenvalues --- 0.35078 0.35190 0.35258 0.35310 0.35403 Eigenvalues --- 0.35433 0.35502 0.35572 0.35694 0.35902 Eigenvalues --- 0.36008 0.36234 0.37198 0.40034 0.42093 Eigenvalues --- 0.42504 0.43858 0.45777 0.46029 0.46384 Eigenvalues --- 0.47014 0.47817 0.48270 0.48812 0.49607 Eigenvalues --- 0.50734 0.51027 0.52106 0.52878 0.53827 Eigenvalues --- 0.54809 0.55529 0.57015 0.58841 0.61103 Eigenvalues --- 0.64860 0.67718 1.29935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-7.04500841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40076046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003276 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.86561 0.00000 0.00000 -0.00000 -0.00000 2.86561 R19 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 R20 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 0.00000 0.00000 2.93679 R22 2.78272 -0.00000 0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 -0.00000 0.00000 0.00000 0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 0.00000 0.00000 0.00000 2.04636 R28 2.75239 -0.00000 0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 -0.00000 0.00000 0.00000 0.00000 2.53602 R30 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51117 -0.00000 0.00000 0.00000 0.00000 2.51117 R32 2.79208 -0.00000 0.00000 0.00000 0.00000 2.79208 R33 2.05138 -0.00000 0.00000 -0.00000 -0.00000 2.05138 R34 2.58512 0.00000 0.00000 -0.00000 -0.00000 2.58512 R35 2.04095 0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 -0.00000 -0.00000 2.64318 R44 2.71818 -0.00000 0.00000 -0.00000 -0.00000 2.71818 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 -0.00000 0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 0.00000 0.00000 0.00000 0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27656 -0.00000 0.00000 -0.00000 -0.00000 2.27655 A8 1.95004 0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 -0.00000 0.00000 -0.00000 -0.00000 2.00036 A10 2.15819 0.00000 0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A12 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 0.00000 0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 -0.00000 0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90266 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87436 -0.00000 0.00000 -0.00000 -0.00000 1.87436 A20 1.91286 -0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97810 -0.00000 0.00000 -0.00000 -0.00000 1.97809 A22 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A23 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00005 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 0.00000 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3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12777 0.00000 0.00000 0.00000 0.00000 3.12777 D100 -0.00893 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.089476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584640 5.330254 7.265215 2 9 0 -1.125414 7.963654 3.821212 3 9 0 3.877713 9.621054 3.833796 4 8 0 3.100393 5.639143 4.899516 5 1 0 3.273677 5.388920 3.970153 6 7 0 5.295549 7.402839 0.961018 7 7 0 4.412868 6.002103 2.487231 8 7 0 4.967164 7.072500 3.096490 9 7 0 2.037918 7.548859 8.475192 10 7 0 -0.336811 9.378619 15.477738 11 6 0 4.632020 6.248140 1.207806 12 6 0 5.484373 7.896148 2.171185 13 6 0 4.926708 7.188456 4.545413 14 6 0 3.519865 6.944320 5.056015 15 6 0 2.407640 8.020044 4.911259 16 6 0 1.048162 7.531975 4.566383 17 6 0 0.103984 8.391337 4.139980 18 6 0 0.340276 9.823153 4.264332 19 6 0 1.629386 10.191003 4.202188 20 6 0 2.656462 9.360462 4.347693 21 6 0 3.044776 7.597285 6.287413 22 6 0 2.261851 6.935265 7.351267 23 6 0 0.958181 5.544106 8.847040 24 6 0 1.299533 6.773126 9.341386 25 6 0 0.947521 7.316333 10.666805 26 6 0 0.338379 6.517514 11.643095 27 6 0 0.004353 7.043570 12.880748 28 6 0 0.282818 8.386623 13.160062 29 6 0 0.896364 9.193149 12.195970 30 6 0 1.224984 8.657225 10.959789 31 6 0 -0.060418 8.936581 14.444087 32 1 0 4.301016 5.570803 0.434175 33 1 0 5.970544 8.826988 2.424549 34 1 0 0.817724 6.479345 4.673705 35 1 0 -0.478040 10.458566 4.597183 36 1 0 3.667900 8.390612 6.688351 37 1 0 0.377311 4.763374 9.315544 38 1 0 0.129649 5.472142 11.442427 39 1 0 -0.466115 6.422502 13.634594 40 1 0 1.110311 10.232230 12.419996 41 1 0 1.700202 9.271566 10.204335 42 1 0 5.298543 8.173781 4.816163 43 1 0 5.571038 6.420333 4.982499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112763 0.000000 3 F 5.953469 5.270523 0.000000 4 O 2.826562 4.942017 4.194711 0.000000 5 H 3.703205 5.099357 4.277197 0.977934 0.000000 6 N 7.603246 7.051524 3.896613 4.841601 4.147135 7 N 5.592798 6.024928 3.898261 2.770100 1.967945 8 N 5.644037 6.199910 2.868039 2.964836 2.542760 9 N 2.567434 5.642540 5.405682 4.190624 5.146632 10 N 9.355574 11.768544 12.385571 11.734429 12.703458 11 C 6.842605 6.551406 4.340663 4.042955 3.195922 12 C 6.909477 6.812960 2.884602 4.268632 3.796005 13 C 4.692510 6.144394 2.743049 2.420989 2.510332 14 C 3.351249 4.913491 2.964250 1.379832 1.912845 15 C 3.667889 3.697818 2.425958 2.479664 2.925494 16 C 3.524072 2.337960 3.592672 2.811661 3.146600 17 C 4.618406 1.340128 3.980827 4.138833 4.369246 18 C 5.544356 2.408805 3.569267 5.052489 5.324830 19 C 5.745522 3.563025 2.348516 4.834206 5.081096 20 C 5.089531 4.065813 1.350353 3.788113 4.036910 21 C 2.868366 4.858688 3.287805 2.400765 3.209201 22 C 1.744156 4.999244 4.711377 2.897269 3.853169 23 C 1.714746 5.954371 7.090683 4.492332 5.400892 24 C 2.544337 6.145735 6.715003 4.925365 5.887565 25 C 3.990144 7.181799 7.783815 6.380395 7.346501 26 C 4.704103 8.088008 9.118333 7.340035 8.292391 27 C 6.080047 9.175954 10.173185 8.675133 9.634576 28 C 6.766487 9.453896 10.071064 9.150081 10.118592 29 C 6.301431 8.702633 8.888054 8.409931 9.369517 30 C 4.984774 7.547496 7.664576 7.025161 7.983357 31 C 8.200489 10.720368 11.338239 10.581241 11.550125 32 H 7.355248 6.829633 5.304822 4.624439 3.686685 33 H 7.409140 7.283449 2.645082 4.952331 4.634900 34 H 2.936749 2.589537 4.465346 2.442848 2.777719 35 H 6.137803 2.691804 4.500753 6.010276 6.337970 36 H 3.746803 5.601664 3.115524 3.330551 4.068681 37 H 2.445986 6.533580 8.117847 5.261507 6.111748 38 H 4.425633 8.115771 9.442072 7.187690 8.107202 39 H 6.779940 9.955516 11.187280 9.467588 10.414210 40 H 7.129245 9.169733 9.041841 9.034074 9.976857 41 H 4.917898 7.102042 6.741473 6.579979 7.511045 42 H 5.279827 6.503945 2.253530 3.356069 3.545599 43 H 4.721274 6.969425 3.798879 2.592533 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624842 6.143113 0.000000 10 N 15.695934 14.237752 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431142 12 C 1.320421 2.198957 1.342420 7.192995 14.599598 13 C 3.609694 2.430552 1.454119 4.890619 12.329524 14 C 4.486902 2.878173 2.439435 3.775236 11.375943 15 C 4.932075 3.737504 3.277558 3.613908 11.001283 16 C 5.572758 4.240829 4.210734 4.032207 11.152843 17 C 6.167275 5.196779 5.145749 4.821196 11.389195 18 C 6.428417 5.860420 5.507998 5.077966 11.242621 19 C 5.632032 5.313730 4.699828 5.040475 11.474490 20 C 4.718754 4.221950 3.484197 4.549808 11.525533 21 C 5.785696 4.342542 3.762043 2.408835 9.953409 22 C 7.089234 5.399677 5.043876 1.299943 8.874827 23 C 9.190049 7.252021 7.174731 2.307193 7.768310 24 C 9.305657 7.567482 7.248439 1.377413 6.864476 25 C 10.635560 8.980048 8.574769 2.458903 5.389583 26 C 11.809492 10.034787 9.735405 3.740015 4.831800 27 C 13.046294 11.337762 10.970963 4.878486 3.509017 28 C 13.225429 11.689849 11.177902 5.072497 2.596077 29 C 12.197631 10.807784 10.191620 4.225047 3.510715 30 C 10.868230 9.433797 8.851370 2.839465 4.834405 31 C 14.588760 13.099155 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584420 16.196224 33 H 2.150754 3.226493 2.129907 7.328673 14.507679 34 H 5.889636 4.234796 4.478537 4.133284 11.245704 35 H 7.476195 6.944994 6.585421 5.462178 10.934930 36 H 6.035501 4.889720 4.040664 2.560897 9.709129 37 H 10.047585 8.027829 8.066936 3.350035 7.731952 38 H 11.843735 9.940944 9.778413 4.093742 5.635767 39 H 13.956266 12.175587 11.874117 5.844510 3.486047 40 H 12.523173 11.289849 10.572936 4.860290 3.488925 41 H 10.092451 8.809179 8.125908 2.464083 5.654172 42 H 3.931476 3.305228 2.068794 4.940718 12.119324 43 H 4.148918 2.782559 2.084950 5.094645 12.401781 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065743 3.617667 1.516418 0.000000 15 C 4.669376 4.121849 2.677887 1.554084 0.000000 16 C 5.076644 5.054657 3.893785 2.587352 1.485036 17 C 5.804658 5.750648 4.986980 3.821154 2.457552 18 C 6.367271 5.878465 5.296791 4.361677 2.818459 19 C 5.790363 4.924657 4.472741 3.852775 2.412783 20 C 4.842342 3.857264 3.148130 2.661753 1.475208 21 C 5.490168 4.794193 2.596800 1.472554 1.574315 22 C 6.620571 6.175856 3.877935 2.617415 2.674255 23 C 8.505919 8.401521 6.079234 4.784840 4.870480 24 C 8.805465 8.377700 6.027458 4.829450 4.733787 25 C 10.207313 9.648564 7.302172 6.183552 5.979421 26 C 11.287302 10.867335 8.478208 7.327594 7.201184 27 C 12.581955 12.060359 9.681341 8.578760 8.381053 28 C 12.897484 12.167669 9.859690 8.845015 8.525961 29 C 11.973636 11.100827 8.876569 7.932147 7.531743 30 C 10.607204 9.795979 7.550117 6.561637 6.195918 31 C 14.298456 13.507455 11.221012 10.243214 9.889700 32 H 1.080210 3.134448 4.462126 4.884480 5.443155 33 H 3.150011 1.080287 2.876186 4.058926 4.419182 34 H 5.158951 5.481564 4.171696 2.768380 2.226661 35 H 7.438298 6.928335 6.317246 5.342629 3.791066 36 H 5.962892 4.893757 2.760789 2.185908 2.209894 37 H 9.275910 9.324067 7.023688 5.725012 5.841735 38 H 11.208077 10.977468 8.574748 7.378830 7.371378 39 H 13.433036 12.999604 10.596340 9.473772 9.322403 40 H 12.409216 11.385422 9.264907 8.416919 7.934606 41 H 9.933489 8.985723 6.839084 5.935692 5.484836 42 H 4.143982 2.665994 1.087397 2.175500 2.896549 43 H 3.893548 3.176323 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359983 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726962 4.044955 3.616471 2.649924 22 C 3.095914 4.133873 4.643438 4.573461 3.880562 23 C 4.720566 5.567117 6.300259 6.604454 6.139451 24 C 4.841456 5.576968 5.999944 6.180781 5.785546 25 C 6.105062 6.668331 6.902504 7.107739 6.857852 26 C 7.184203 7.737111 8.085381 8.398114 8.165706 27 C 8.393852 8.844627 9.059887 9.373605 9.231181 28 C 8.669919 9.021856 9.011156 9.236479 9.178257 29 C 7.809811 8.134479 7.976028 8.089103 8.044961 30 C 6.494082 6.916440 6.853557 6.941268 6.801728 31 C 10.038472 10.319832 10.226142 10.455884 10.464143 32 H 5.612699 6.269249 6.959889 6.533128 5.690492 33 H 5.522169 6.127726 6.006419 4.885303 3.868620 34 H 1.082889 2.109503 3.402440 3.828515 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478941 4.381289 4.359028 3.684827 2.728058 37 H 5.538026 6.326396 7.149649 7.561300 7.141940 38 H 7.236474 7.864356 8.396470 8.771426 8.475793 39 H 9.260477 9.713343 10.000825 10.371259 10.228814 40 H 8.305088 8.541677 8.202143 8.234289 8.265147 41 H 5.936147 6.332386 6.118601 6.072573 5.934862 42 H 4.305815 5.242900 5.254460 4.231885 2.933985 43 H 4.676035 5.872255 6.281386 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097033 4.721657 3.024830 2.507392 1.400824 27 C 7.281678 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209431 4.268415 2.793507 29 C 6.486409 5.516679 4.953248 3.764002 2.421446 30 C 5.125058 4.130578 3.771790 2.484877 1.400292 31 C 8.829908 7.726985 6.623697 5.706800 4.231903 32 H 6.320219 7.339354 9.052710 9.475911 10.908690 33 H 4.999401 6.450238 8.783478 8.595309 9.769730 34 H 2.968771 3.076151 4.279150 4.701669 6.052656 35 H 4.842936 5.244581 6.654016 6.264958 6.981846 36 H 1.085542 2.129429 4.483872 3.906920 4.937878 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291928 4.839897 2.725376 2.734147 2.161375 39 H 8.227244 6.869128 5.071575 4.655329 3.406622 40 H 6.949364 6.155326 5.896411 4.634550 3.406265 41 H 4.466919 3.730114 4.035691 2.673466 2.145541 42 H 2.752525 4.145138 6.480887 6.199319 7.341432 43 H 3.077339 4.102064 6.081192 6.113110 7.381806 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926384 13.249435 13.639023 12.769216 11.391950 33 H 11.047015 12.169968 12.157113 11.016445 9.767266 34 H 6.985959 8.266527 8.714475 7.997211 6.665124 35 H 8.114389 8.972867 8.842779 7.825077 6.828461 36 H 6.256492 7.319965 7.303550 6.217664 4.927891 37 H 2.914792 4.248419 5.283671 5.309348 4.310936 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873379 3.395354 2.149167 1.083494 42 H 8.599619 9.713051 9.737733 8.653314 7.387269 43 H 8.470755 9.682909 9.934994 9.031902 7.721390 31 32 33 34 35 31 C 0.000000 32 H 15.054176 0.000000 33 H 13.448190 4.165531 0.000000 34 H 10.112839 5.561689 6.092757 0.000000 35 H 9.972581 8.003764 6.997616 4.185577 0.000000 36 H 8.622638 6.889620 4.865450 3.979352 5.083132 37 H 6.626403 9.743004 9.761303 4.968419 7.445117 38 H 4.587856 11.772495 11.255806 6.877754 8.490646 39 H 2.672165 14.060654 13.148279 9.052569 9.897715 40 H 2.673248 13.250261 11.202926 8.612478 7.985643 41 H 4.602988 10.766424 8.885861 6.258045 6.131383 42 H 11.045236 5.193493 2.568673 4.792614 6.215875 43 H 11.294532 4.798115 3.534785 4.763699 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557606 0.000000 38 H 6.605901 2.255509 0.000000 39 H 8.319485 4.703006 2.462461 0.000000 40 H 6.540993 6.331137 4.957396 4.298185 0.000000 41 H 4.124325 4.781609 4.293615 4.957497 2.485961 42 H 2.492207 7.489582 8.827440 10.680028 8.921703 43 H 3.227051 6.963878 8.499320 10.550164 9.473384 41 42 43 41 H 0.000000 42 H 6.571573 0.000000 43 H 7.097920 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256895 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7053266800 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000053 -0.000029 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 2399 2005. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2488 1743. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001540 -0.000000489 -0.000000140 2 9 -0.000000788 -0.000002005 0.000000358 3 9 -0.000001902 0.000001375 -0.000000031 4 8 0.000001097 0.000000857 -0.000000320 5 1 0.000001170 0.000000910 -0.000000242 6 7 -0.000000633 0.000002391 -0.000000449 7 7 0.000000684 0.000001745 -0.000000425 8 7 -0.000000006 0.000002127 -0.000000189 9 7 0.000000148 -0.000000215 0.000000261 10 7 -0.000000144 -0.000002250 0.000000641 11 6 0.000000318 0.000002122 -0.000000476 12 6 -0.000000934 0.000002665 -0.000000451 13 6 -0.000000089 0.000002047 -0.000000268 14 6 0.000000211 0.000001067 -0.000000265 15 6 -0.000000764 0.000000300 0.000000081 16 6 -0.000000108 -0.000000525 0.000000180 17 6 -0.000000488 -0.000001507 0.000000380 18 6 -0.000002067 -0.000000758 0.000000316 19 6 -0.000002001 -0.000000212 0.000000297 20 6 -0.000001129 0.000000304 0.000000054 21 6 -0.000000064 0.000000727 -0.000000338 22 6 0.000000425 -0.000000048 -0.000000092 23 6 0.000001489 -0.000000853 -0.000000014 24 6 0.000000966 -0.000000600 0.000000152 25 6 0.000000614 -0.000001087 0.000000051 26 6 0.000001294 -0.000001534 0.000000061 27 6 0.000001056 -0.000001969 0.000000210 28 6 0.000000221 -0.000001546 0.000000484 29 6 -0.000000444 -0.000001198 0.000000171 30 6 -0.000000291 -0.000000943 0.000000199 31 6 -0.000000093 -0.000002077 -0.000000053 32 1 0.000000675 0.000001857 -0.000000291 33 1 -0.000001352 0.000002862 -0.000000331 34 1 0.000000482 -0.000000600 0.000000054 35 1 -0.000002200 -0.000001625 0.000000482 36 1 -0.000000585 0.000000960 -0.000000077 37 1 0.000002177 -0.000001359 -0.000000009 38 1 0.000001963 -0.000001636 0.000000119 39 1 0.000001597 -0.000002230 0.000000244 40 1 -0.000001146 -0.000001110 0.000000296 41 1 -0.000000791 -0.000000551 0.000000199 42 1 -0.000000677 0.000002171 -0.000000341 43 1 0.000000569 0.000002439 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002862 RMS 0.000001097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000089 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= -3.73D-11 DEPred=-2.09D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00059 0.00228 0.00463 0.01071 0.01140 Eigenvalues --- 0.01330 0.01538 0.01591 0.01706 0.01799 Eigenvalues --- 0.01845 0.01893 0.01943 0.02057 0.02091 Eigenvalues --- 0.02114 0.02146 0.02153 0.02185 0.02195 Eigenvalues --- 0.02207 0.02219 0.02251 0.02399 0.02425 Eigenvalues --- 0.02509 0.02552 0.02596 0.02622 0.02693 Eigenvalues --- 0.03151 0.03375 0.04711 0.05395 0.05721 Eigenvalues --- 0.05873 0.06137 0.06542 0.07357 0.07613 Eigenvalues --- 0.08273 0.09171 0.09508 0.10501 0.12417 Eigenvalues --- 0.13080 0.14263 0.15806 0.15898 0.15994 Eigenvalues --- 0.15997 0.16004 0.16007 0.16095 0.16109 Eigenvalues --- 0.16688 0.17246 0.17791 0.20668 0.21438 Eigenvalues --- 0.21989 0.22220 0.22909 0.23232 0.23789 Eigenvalues --- 0.23873 0.24208 0.24383 0.24621 0.24987 Eigenvalues --- 0.25022 0.25418 0.26087 0.26500 0.28466 Eigenvalues --- 0.29447 0.29944 0.31184 0.31703 0.32988 Eigenvalues --- 0.33263 0.33578 0.34401 0.34660 0.34969 Eigenvalues --- 0.35072 0.35199 0.35290 0.35354 0.35404 Eigenvalues --- 0.35435 0.35516 0.35578 0.35740 0.35899 Eigenvalues --- 0.36002 0.36279 0.37397 0.40690 0.42127 Eigenvalues --- 0.42517 0.43916 0.45781 0.46238 0.46401 Eigenvalues --- 0.46978 0.47910 0.48169 0.48889 0.50090 Eigenvalues --- 0.50748 0.51063 0.52088 0.52781 0.53921 Eigenvalues --- 0.54758 0.55560 0.57055 0.58817 0.61235 Eigenvalues --- 0.65069 0.67795 1.30148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.41583243D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27154 0.72846 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 2.45654 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-0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 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 0.000020 0.000004 NO Predicted change in Energy=-3.369229D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584609 5.330268 7.265204 2 9 0 -1.125416 7.963662 3.821185 3 9 0 3.877712 9.621057 3.833790 4 8 0 3.100384 5.639149 4.899516 5 1 0 3.273683 5.388919 3.970157 6 7 0 5.295563 7.402824 0.961027 7 7 0 4.412896 6.002084 2.487245 8 7 0 4.967171 7.072495 3.096500 9 7 0 2.037907 7.548865 8.475190 10 7 0 -0.336774 9.378598 15.477759 11 6 0 4.632051 6.248116 1.207819 12 6 0 5.484371 7.896145 2.171191 13 6 0 4.926703 7.188461 4.545422 14 6 0 3.519856 6.944326 5.056014 15 6 0 2.407633 8.020050 4.911251 16 6 0 1.048156 7.531981 4.566368 17 6 0 0.103980 8.391345 4.139960 18 6 0 0.340273 9.823161 4.264313 19 6 0 1.629384 10.191008 4.202175 20 6 0 2.656458 9.360467 4.347684 21 6 0 3.044760 7.597293 6.287409 22 6 0 2.261833 6.935274 7.351261 23 6 0 0.958156 5.544118 8.847031 24 6 0 1.299519 6.773132 9.341383 25 6 0 0.947517 7.316334 10.666806 26 6 0 0.338393 6.517508 11.643101 27 6 0 0.004377 7.043558 12.880759 28 6 0 0.282834 8.386613 13.160073 29 6 0 0.896362 9.193147 12.195976 30 6 0 1.224972 8.657228 10.959790 31 6 0 -0.060391 8.936566 14.444103 32 1 0 4.301062 5.570768 0.434192 33 1 0 5.970527 8.826994 2.424551 34 1 0 0.817717 6.479352 4.673688 35 1 0 -0.478044 10.458574 4.597161 36 1 0 3.667883 8.390620 6.688349 37 1 0 0.377279 4.763389 9.315533 38 1 0 0.129672 5.472135 11.442434 39 1 0 -0.466076 6.422485 13.634610 40 1 0 1.110303 10.232230 12.420001 41 1 0 1.700177 9.271575 10.204331 42 1 0 5.298534 8.173788 4.816168 43 1 0 5.571030 6.420341 4.982517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112755 0.000000 3 F 5.953468 5.270521 0.000000 4 O 2.826563 4.942018 4.194711 0.000000 5 H 3.703207 5.099369 4.277200 0.977934 0.000000 6 N 7.603243 7.051525 3.896617 4.841596 4.147128 7 N 5.592802 6.024955 3.898277 2.770101 1.967945 8 N 5.644038 6.199916 2.868046 2.964834 2.542756 9 N 2.567434 5.642555 5.405687 4.190623 5.146633 10 N 9.355573 11.768590 12.385583 11.734426 12.703458 11 C 6.842605 6.551427 4.340678 4.042953 3.195918 12 C 6.909474 6.812952 2.884599 4.268627 3.795998 13 C 4.692513 6.144395 2.743050 2.420989 2.510330 14 C 3.351250 4.913491 2.964250 1.379832 1.912846 15 C 3.667886 3.697818 2.425958 2.479664 2.925500 16 C 3.524066 2.337960 3.592671 2.811662 3.146610 17 C 4.618397 1.340129 3.980826 4.138833 4.369257 18 C 5.544348 2.408805 3.569267 5.052490 5.324840 19 C 5.745515 3.563025 2.348516 4.834206 5.081103 20 C 5.089527 4.065813 1.350353 3.788113 4.036916 21 C 2.868366 4.858689 3.287806 2.400764 3.209202 22 C 1.744156 4.999247 4.711379 2.897268 3.853170 23 C 1.714746 5.954376 7.090685 4.492332 5.400894 24 C 2.544337 6.145751 6.715007 4.925364 5.887566 25 C 3.990143 7.181825 7.783822 6.380394 7.346502 26 C 4.704102 8.088045 9.118340 7.340031 8.292389 27 C 6.080046 9.175996 10.173193 8.675129 9.634574 28 C 6.766487 9.453934 10.071074 9.150079 10.118592 29 C 6.301430 8.702662 8.888065 8.409931 9.369519 30 C 4.984773 7.547518 7.664585 7.025161 7.983359 31 C 8.200488 10.720411 11.338250 10.581238 11.550125 32 H 7.355248 6.829665 5.304841 4.624438 3.686682 33 H 7.409135 7.283428 2.645064 4.952325 4.634892 34 H 2.936745 2.589537 4.465345 2.442849 2.777727 35 H 6.137794 2.691805 4.500753 6.010277 6.337980 36 H 3.746804 5.601664 3.115527 3.330551 4.068682 37 H 2.445986 6.533582 8.117848 5.261508 6.111750 38 H 4.425633 8.115811 9.442077 7.187684 8.107198 39 H 6.779940 9.955565 11.187288 9.467583 10.414207 40 H 7.129245 9.169758 9.041853 9.034075 9.976860 41 H 4.917898 7.102053 6.741482 6.579982 7.511049 42 H 5.279831 6.503943 2.253528 3.356070 3.545596 43 H 4.721278 6.969427 3.798879 2.592536 2.714132 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624846 6.143112 0.000000 10 N 15.695936 14.237755 13.665487 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825357 15.431147 12 C 1.320421 2.198957 1.342420 7.192991 14.599594 13 C 3.609695 2.430551 1.454119 4.890614 12.329512 14 C 4.486900 2.878179 2.439436 3.775235 11.375941 15 C 4.932076 3.737522 3.277563 3.613914 11.001296 16 C 5.572757 4.240850 4.210738 4.032218 11.152869 17 C 6.167278 5.196805 5.145755 4.821209 11.389232 18 C 6.428423 5.860448 5.508007 5.077978 11.242659 19 C 5.632040 5.313756 4.699837 5.040483 11.474519 20 C 4.718759 4.221972 3.484204 4.549815 11.525551 21 C 5.785696 4.342549 3.762045 2.408835 9.953409 22 C 7.089232 5.399683 5.043876 1.299943 8.874827 23 C 9.190046 7.252024 7.174730 2.307193 7.768309 24 C 9.305656 7.567485 7.248438 1.377413 6.864475 25 C 10.635560 8.980052 8.574766 2.458903 5.389583 26 C 11.809489 10.034786 9.735399 3.740014 4.831800 27 C 13.046292 11.337762 10.970957 4.878485 3.509017 28 C 13.225430 11.689852 11.177899 5.072498 2.596077 29 C 12.197635 10.807791 10.191620 4.225048 3.510715 30 C 10.868233 9.433804 8.851371 2.839466 4.834405 31 C 14.588761 13.099158 12.550667 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584427 16.196234 33 H 2.150754 3.226493 2.129907 7.328666 14.507671 34 H 5.889631 4.234811 4.478539 4.133297 11.245729 35 H 7.476203 6.945022 6.585430 5.462191 10.934977 36 H 6.035503 4.889726 4.040666 2.560894 9.709125 37 H 10.047582 8.027832 8.066936 3.350035 7.731950 38 H 11.843728 9.940939 9.778403 4.093740 5.635767 39 H 13.956262 12.175584 11.874109 5.844508 3.486047 40 H 12.523180 11.289858 10.572939 4.860291 3.488925 41 H 10.092457 8.809190 8.125913 2.464086 5.654172 42 H 3.931477 3.305229 2.068794 4.940714 12.119314 43 H 4.148920 2.782552 2.084949 5.094633 12.401755 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065746 3.617663 1.516418 0.000000 15 C 4.669389 4.121844 2.677888 1.554084 0.000000 16 C 5.076658 5.054650 3.893786 2.587352 1.485036 17 C 5.804679 5.750642 4.986981 3.821155 2.457553 18 C 6.367296 5.878460 5.296792 4.361677 2.818460 19 C 5.790386 4.924654 4.472742 3.852774 2.412782 20 C 4.842360 3.857260 3.148130 2.661752 1.475208 21 C 5.490173 4.794191 2.596800 1.472554 1.574315 22 C 6.620574 6.175853 3.877934 2.617416 2.674257 23 C 8.505920 8.401518 6.079233 4.784841 4.870482 24 C 8.805468 8.377696 6.027454 4.829450 4.733792 25 C 10.207317 9.648560 7.302165 6.183551 5.979429 26 C 11.287301 10.867328 8.478196 7.327591 7.201194 27 C 12.581956 12.060352 9.681329 8.578757 8.381064 28 C 12.897489 12.167665 9.859680 8.845014 8.525972 29 C 11.973644 11.100826 8.876564 7.932147 7.531754 30 C 10.607212 9.795979 7.550113 6.561638 6.195927 31 C 14.298461 13.507451 11.221001 10.243213 9.889713 32 H 1.080210 3.134448 4.462126 4.884484 5.443171 33 H 3.150011 1.080287 2.876187 4.058919 4.419168 34 H 5.158959 5.481556 4.171696 2.768380 2.226661 35 H 7.438324 6.928331 6.317246 5.342629 3.791066 36 H 5.962897 4.893756 2.760788 2.185908 2.209894 37 H 9.275910 9.324064 7.023687 5.725013 5.841736 38 H 11.208073 10.977458 8.574733 7.378825 7.371386 39 H 13.433035 12.999595 10.596326 9.473768 9.322415 40 H 12.409226 11.385424 9.264904 8.416921 7.934616 41 H 9.933499 8.985726 6.839085 5.935696 5.484843 42 H 4.143983 2.665994 1.087397 2.175499 2.896547 43 H 3.893544 3.176328 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726961 4.044954 3.616469 2.649923 22 C 3.095918 4.133875 4.643440 4.573461 3.880563 23 C 4.720570 5.567120 6.300261 6.604455 6.139452 24 C 4.841467 5.576981 5.999955 6.180788 5.785552 25 C 6.105079 6.668352 6.902524 7.107753 6.857861 26 C 7.184224 7.737140 8.085410 8.398133 8.165718 27 C 8.393875 8.844660 9.059920 9.373628 9.231195 28 C 8.669941 9.021887 9.011188 9.236502 9.178272 29 C 7.809829 8.134503 7.976053 8.089122 8.044974 30 C 6.494097 6.916458 6.853575 6.941282 6.801738 31 C 10.038496 10.319867 10.226177 10.455910 10.464160 32 H 5.612721 6.269280 6.959923 6.533160 5.690516 33 H 5.522152 6.127706 6.006399 4.885284 3.868602 34 H 1.082889 2.109503 3.402440 3.828514 3.433376 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478942 4.381288 4.359027 3.684825 2.728057 37 H 5.538028 6.326398 7.149649 7.561299 7.141940 38 H 7.236496 7.864386 8.396499 8.771446 8.475804 39 H 9.260503 9.713380 10.000863 10.371285 10.228830 40 H 8.305105 8.541699 8.202166 8.234307 8.265160 41 H 5.936156 6.332396 6.118610 6.072581 5.934870 42 H 4.305813 5.242898 5.254458 4.231882 2.933982 43 H 4.676036 5.872256 6.281387 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097032 4.721656 3.024831 2.507392 1.400824 27 C 7.281677 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486411 5.516680 4.953247 3.764001 2.421446 30 C 5.125059 4.130579 3.771789 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320226 7.339359 9.052712 9.475916 10.908697 33 H 4.999394 6.450232 8.783472 8.595302 9.769723 34 H 2.968773 3.076156 4.279157 4.701682 6.052673 35 H 4.842935 5.244582 6.654017 6.264971 6.981869 36 H 1.085542 2.129428 4.483872 3.906917 4.937875 37 H 4.931126 3.482383 1.080023 2.211394 2.944255 38 H 6.291925 4.839895 2.725378 2.734146 2.161375 39 H 8.227242 6.869127 5.071575 4.655328 3.406622 40 H 6.949367 6.155328 5.896410 4.634550 3.406265 41 H 4.466923 3.730116 4.035690 2.673466 2.145541 42 H 2.752525 4.145138 6.480888 6.199316 7.341426 43 H 3.077336 4.102060 6.081188 6.113099 7.381790 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926387 13.249440 13.639032 12.769227 11.391961 33 H 11.047005 12.169957 12.157105 11.016440 9.767262 34 H 6.985981 8.266551 8.714498 7.997230 6.665139 35 H 8.114422 8.972907 8.842817 7.825106 6.828482 36 H 6.256487 7.319959 7.303546 6.217663 4.927891 37 H 2.914793 4.248419 5.283669 5.309346 4.310933 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599609 9.713040 9.737725 8.653310 7.387267 43 H 8.470733 9.682884 9.934972 9.031886 7.721378 31 32 33 34 35 31 C 0.000000 32 H 15.054185 0.000000 33 H 13.448182 4.165531 0.000000 34 H 10.112863 5.561704 6.092740 0.000000 35 H 9.972624 8.003800 6.997596 4.185578 0.000000 36 H 8.622634 6.889627 4.865445 3.979353 5.083131 37 H 6.626401 9.743005 9.761297 4.968424 7.445116 38 H 4.587856 11.772494 11.255793 6.877777 8.490681 39 H 2.672164 14.060657 13.148267 9.052596 9.897760 40 H 2.673248 13.250275 11.202923 8.612495 7.985669 41 H 4.602988 10.766438 8.885860 6.258055 6.131392 42 H 11.045227 5.193494 2.568674 4.792612 6.215872 43 H 11.294508 4.798110 3.534794 4.763701 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605893 2.255513 0.000000 39 H 8.319478 4.703007 2.462461 0.000000 40 H 6.540993 6.331135 4.957396 4.298186 0.000000 41 H 4.124328 4.781607 4.293615 4.957497 2.485961 42 H 2.492207 7.489583 8.827427 10.680014 8.921701 43 H 3.227046 6.963876 8.499294 10.550136 9.473371 41 42 43 41 H 0.000000 42 H 6.571576 0.000000 43 H 7.097914 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256884 0.0636731 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7044627827 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000038 0.000023 -0.000016 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2230 2146. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 3293 2688. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001579 -0.000000452 -0.000000052 2 9 -0.000000529 -0.000001952 0.000000447 3 9 -0.000001720 0.000001391 -0.000000091 4 8 0.000001134 0.000000758 -0.000000356 5 1 0.000001109 0.000000975 -0.000000189 6 7 -0.000000517 0.000002548 -0.000000335 7 7 0.000000501 0.000001860 -0.000000306 8 7 -0.000000028 0.000002136 -0.000000415 9 7 0.000000211 -0.000000133 -0.000000041 10 7 -0.000000213 -0.000002251 0.000000442 11 6 0.000000216 0.000002096 -0.000000416 12 6 -0.000000767 0.000002494 -0.000000398 13 6 0.000000065 0.000002020 -0.000000376 14 6 0.000000154 0.000000825 -0.000000195 15 6 -0.000000476 0.000000486 0.000000089 16 6 -0.000000205 -0.000000594 0.000000126 17 6 -0.000000953 -0.000001313 0.000000243 18 6 -0.000001835 -0.000000896 0.000000367 19 6 -0.000001962 -0.000000296 0.000000291 20 6 -0.000001585 0.000000510 0.000000032 21 6 -0.000000118 0.000000689 -0.000000174 22 6 0.000000469 0.000000007 0.000000007 23 6 0.000001571 -0.000000984 -0.000000053 24 6 0.000000884 -0.000000744 0.000000036 25 6 0.000000633 -0.000001069 0.000000081 26 6 0.000001229 -0.000001603 0.000000223 27 6 0.000001047 -0.000001823 0.000000231 28 6 0.000000178 -0.000001667 0.000000370 29 6 -0.000000489 -0.000001228 0.000000291 30 6 -0.000000228 -0.000000828 0.000000194 31 6 -0.000000034 -0.000002044 0.000000215 32 1 0.000000572 0.000001852 -0.000000377 33 1 -0.000001328 0.000002821 -0.000000342 34 1 0.000000471 -0.000000757 0.000000090 35 1 -0.000002199 -0.000001641 0.000000481 36 1 -0.000000569 0.000000994 -0.000000095 37 1 0.000002178 -0.000001348 0.000000003 38 1 0.000001954 -0.000001665 0.000000082 39 1 0.000001580 -0.000002209 0.000000202 40 1 -0.000001143 -0.000001092 0.000000287 41 1 -0.000000743 -0.000000545 0.000000153 42 1 -0.000000652 0.000002243 -0.000000309 43 1 0.000000558 0.000002427 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002821 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 0.000000128 RMS 0.000000037 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 54 DE= 4.14D-11 DEPred=-3.37D-11 R=-1.23D+00 Trust test=-1.23D+00 RLast= 6.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00121 0.00235 0.00268 0.01055 0.01110 Eigenvalues --- 0.01320 0.01540 0.01590 0.01706 0.01798 Eigenvalues --- 0.01841 0.01889 0.01945 0.02047 0.02091 Eigenvalues --- 0.02111 0.02146 0.02154 0.02188 0.02196 Eigenvalues --- 0.02207 0.02218 0.02251 0.02404 0.02411 Eigenvalues --- 0.02510 0.02553 0.02560 0.02602 0.02671 Eigenvalues --- 0.03153 0.03390 0.04675 0.05354 0.05770 Eigenvalues --- 0.05891 0.06032 0.06492 0.07328 0.07568 Eigenvalues --- 0.08299 0.09112 0.09379 0.10494 0.12519 Eigenvalues --- 0.13093 0.14035 0.15801 0.15895 0.15991 Eigenvalues --- 0.15995 0.16003 0.16008 0.16080 0.16119 Eigenvalues --- 0.16635 0.16993 0.17799 0.20661 0.21369 Eigenvalues --- 0.21996 0.22200 0.22883 0.23082 0.23765 Eigenvalues --- 0.23811 0.24163 0.24344 0.24603 0.24916 Eigenvalues --- 0.24992 0.25232 0.26037 0.26538 0.28523 Eigenvalues --- 0.29646 0.30010 0.31042 0.31758 0.33046 Eigenvalues --- 0.33178 0.33565 0.34370 0.34676 0.34958 Eigenvalues --- 0.35076 0.35207 0.35282 0.35361 0.35402 Eigenvalues --- 0.35439 0.35545 0.35577 0.35722 0.35904 Eigenvalues --- 0.36001 0.36268 0.37419 0.40241 0.42116 Eigenvalues --- 0.42520 0.44003 0.45767 0.45887 0.46348 Eigenvalues --- 0.46952 0.47832 0.48280 0.48935 0.49745 Eigenvalues --- 0.50783 0.51160 0.52235 0.52754 0.53823 Eigenvalues --- 0.54749 0.55550 0.57104 0.58848 0.61083 Eigenvalues --- 0.64931 0.67665 1.30107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.41032423D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78985 0.21015 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 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0.00000 -0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 -0.00000 0.00000 0.00000 0.00089 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 0.000012 0.000004 NO Predicted change in Energy=-6.121664D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584619 5.330262 7.265208 2 9 0 -1.125412 7.963667 3.821196 3 9 0 3.877719 9.621054 3.833798 4 8 0 3.100384 5.639145 4.899514 5 1 0 3.273675 5.388919 3.970153 6 7 0 5.295557 7.402831 0.961024 7 7 0 4.412879 6.002093 2.487236 8 7 0 4.967167 7.072494 3.096495 9 7 0 2.037912 7.548861 8.475191 10 7 0 -0.336792 9.378608 15.477749 11 6 0 4.632033 6.248129 1.207811 12 6 0 5.484374 7.896143 2.171190 13 6 0 4.926705 7.188453 4.545418 14 6 0 3.519859 6.944321 5.056014 15 6 0 2.407638 8.020047 4.911255 16 6 0 1.048160 7.531982 4.566374 17 6 0 0.103985 8.391347 4.139969 18 6 0 0.340281 9.823163 4.264323 19 6 0 1.629392 10.191008 4.202183 20 6 0 2.656465 9.360465 4.347691 21 6 0 3.044768 7.597287 6.287411 22 6 0 2.261840 6.935268 7.351264 23 6 0 0.958163 5.544113 8.847035 24 6 0 1.299524 6.773129 9.341384 25 6 0 0.947519 7.316333 10.666806 26 6 0 0.338404 6.517505 11.643105 27 6 0 0.004383 7.043559 12.880761 28 6 0 0.282825 8.386618 13.160067 29 6 0 0.896345 9.193153 12.195966 30 6 0 1.224960 8.657231 10.959783 31 6 0 -0.060405 8.936573 14.444095 32 1 0 4.301036 5.570789 0.434181 33 1 0 5.970540 8.826987 2.424554 34 1 0 0.817719 6.479353 4.673695 35 1 0 -0.478035 10.458577 4.597171 36 1 0 3.667893 8.390612 6.688351 37 1 0 0.377286 4.763385 9.315537 38 1 0 0.129695 5.472129 11.442444 39 1 0 -0.466063 6.422483 13.634615 40 1 0 1.110274 10.232239 12.419986 41 1 0 1.700158 9.271579 10.204320 42 1 0 5.298541 8.173778 4.816168 43 1 0 5.571031 6.420329 4.982508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112760 0.000000 3 F 5.953468 5.270523 0.000000 4 O 2.826564 4.942017 4.194711 0.000000 5 H 3.703207 5.099361 4.277198 0.977934 0.000000 6 N 7.603246 7.051522 3.896615 4.841599 4.147132 7 N 5.592802 6.024939 3.898269 2.770101 1.967946 8 N 5.644039 6.199912 2.868043 2.964835 2.542758 9 N 2.567434 5.642549 5.405682 4.190624 5.146633 10 N 9.355573 11.768568 12.385575 11.734428 12.703458 11 C 6.842607 6.551415 4.340670 4.042954 3.195921 12 C 6.909476 6.812955 2.884601 4.268630 3.796002 13 C 4.692512 6.144394 2.743050 2.420989 2.510331 14 C 3.351251 4.913491 2.964249 1.379832 1.912845 15 C 3.667888 3.697817 2.425958 2.479664 2.925497 16 C 3.524069 2.337960 3.592672 2.811661 3.146604 17 C 4.618402 1.340129 3.980827 4.138833 4.369250 18 C 5.544353 2.408805 3.569267 5.052489 5.324834 19 C 5.745519 3.563025 2.348516 4.834206 5.081099 20 C 5.089529 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858689 3.287804 2.400765 3.209201 22 C 1.744156 4.999246 4.711377 2.897269 3.853170 23 C 1.714746 5.954375 7.090683 4.492334 5.400894 24 C 2.544337 6.145745 6.715003 4.925366 5.887566 25 C 3.990143 7.181815 7.783817 6.380395 7.346502 26 C 4.704103 8.088041 9.118335 7.340032 8.292390 27 C 6.080046 9.175988 10.173187 8.675131 9.634575 28 C 6.766487 9.453917 10.071067 9.150081 10.118592 29 C 6.301430 8.702638 8.888056 8.409933 9.369520 30 C 4.984773 7.547496 7.664577 7.025163 7.983359 31 C 8.200488 10.720391 11.338242 10.581240 11.550126 32 H 7.355250 6.829647 5.304832 4.624439 3.686684 33 H 7.409138 7.283438 2.645073 4.952328 4.634896 34 H 2.936748 2.589537 4.465346 2.442848 2.777722 35 H 6.137799 2.691804 4.500752 6.010276 6.337974 36 H 3.746804 5.601664 3.115523 3.330551 4.068681 37 H 2.445986 6.533582 8.117847 5.261509 6.111750 38 H 4.425633 8.115816 9.442073 7.187685 8.107199 39 H 6.779940 9.955561 11.187283 9.467584 10.414208 40 H 7.129244 9.169728 9.041843 9.034077 9.976860 41 H 4.917897 7.102025 6.741473 6.579983 7.511049 42 H 5.279830 6.503944 2.253529 3.356069 3.545597 43 H 4.721277 6.969426 3.798879 2.592534 2.714132 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624844 6.143113 0.000000 10 N 15.695934 14.237754 13.665489 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192992 14.599595 13 C 3.609695 2.430551 1.454119 4.890617 12.329518 14 C 4.486901 2.878176 2.439435 3.775236 11.375942 15 C 4.932075 3.737512 3.277560 3.613911 11.001289 16 C 5.572757 4.240839 4.210736 4.032213 11.152857 17 C 6.167275 5.196790 5.145751 4.821204 11.389215 18 C 6.428417 5.860432 5.508001 5.077973 11.242641 19 C 5.632034 5.313742 4.699832 5.040479 11.474505 20 C 4.718755 4.221960 3.484200 4.549811 11.525541 21 C 5.785696 4.342546 3.762044 2.408834 9.953409 22 C 7.089233 5.399681 5.043876 1.299943 8.874827 23 C 9.190049 7.252024 7.174731 2.307193 7.768309 24 C 9.305657 7.567485 7.248439 1.377413 6.864475 25 C 10.635560 8.980051 8.574768 2.458903 5.389583 26 C 11.809489 10.034786 9.735400 3.740014 4.831800 27 C 13.046292 11.337762 10.970958 4.878485 3.509017 28 C 13.225429 11.689852 11.177901 5.072498 2.596077 29 C 12.197633 10.807789 10.191622 4.225049 3.510715 30 C 10.868232 9.433803 8.851373 2.839467 4.834405 31 C 14.588760 13.099157 12.550669 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584424 16.196230 33 H 2.150754 3.226493 2.129907 7.328668 14.507674 34 H 5.889633 4.234803 4.478538 4.133291 11.245717 35 H 7.476196 6.945007 6.585424 5.462186 10.934956 36 H 6.035501 4.889723 4.040665 2.560895 9.709127 37 H 10.047585 8.027833 8.066937 3.350035 7.731950 38 H 11.843729 9.940939 9.778403 4.093739 5.635767 39 H 13.956263 12.175585 11.874110 5.844508 3.486047 40 H 12.523177 11.289856 10.572942 4.860292 3.488925 41 H 10.092455 8.809188 8.125916 2.464087 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119319 43 H 4.148919 2.782556 2.084950 5.094640 12.401769 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065745 3.617665 1.516418 0.000000 15 C 4.669382 4.121846 2.677888 1.554084 0.000000 16 C 5.076650 5.054653 3.893785 2.587352 1.485036 17 C 5.804667 5.750644 4.986980 3.821154 2.457552 18 C 6.367281 5.878461 5.296791 4.361677 2.818459 19 C 5.790372 4.924654 4.472742 3.852775 2.412783 20 C 4.842350 3.857261 3.148130 2.661752 1.475208 21 C 5.490171 4.794192 2.596801 1.472554 1.574315 22 C 6.620573 6.175854 3.877935 2.617416 2.674256 23 C 8.505921 8.401520 6.079234 4.784841 4.870481 24 C 8.805467 8.377698 6.027456 4.829450 4.733790 25 C 10.207315 9.648561 7.302168 6.183552 5.979425 26 C 11.287302 10.867329 8.478198 7.327591 7.201192 27 C 12.581956 12.060353 9.681332 8.578757 8.381061 28 C 12.897487 12.167666 9.859685 8.845015 8.525967 29 C 11.973641 11.100828 8.876571 7.932149 7.531746 30 C 10.607208 9.795980 7.550119 6.561639 6.195919 31 C 14.298459 13.507452 11.221007 10.243213 9.889706 32 H 1.080210 3.134448 4.462126 4.884483 5.443162 33 H 3.150011 1.080287 2.876187 4.058922 4.419174 34 H 5.158955 5.481560 4.171696 2.768380 2.226661 35 H 7.438308 6.928331 6.317246 5.342630 3.791067 36 H 5.962895 4.893756 2.760788 2.185908 2.209894 37 H 9.275912 9.324067 7.023688 5.725014 5.841736 38 H 11.208074 10.977458 8.574733 7.378824 7.371387 39 H 13.433035 12.999596 10.596327 9.473768 9.322413 40 H 12.409222 11.385426 9.264912 8.416923 7.934607 41 H 9.933495 8.985728 6.839093 5.935697 5.484834 42 H 4.143983 2.665994 1.087397 2.175500 2.896549 43 H 3.893546 3.176326 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359983 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726962 4.044955 3.616470 2.649923 22 C 3.095916 4.133875 4.643440 4.573461 3.880562 23 C 4.720569 5.567120 6.300261 6.604455 6.139452 24 C 4.841463 5.576977 5.999951 6.180785 5.785549 25 C 6.105072 6.668343 6.902516 7.107746 6.857856 26 C 7.184222 7.737137 8.085407 8.398131 8.165715 27 C 8.393870 8.844654 9.059914 9.373623 9.231191 28 C 8.669931 9.021872 9.011173 9.236491 9.178264 29 C 7.809815 8.134483 7.976032 8.089106 8.044964 30 C 6.494083 6.916440 6.853557 6.941267 6.801728 31 C 10.038484 10.319850 10.226161 10.455897 10.464151 32 H 5.612709 6.269262 6.959903 6.533142 5.690502 33 H 5.522161 6.127715 6.006408 4.885292 3.868610 34 H 1.082889 2.109503 3.402440 3.828515 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381289 4.359027 3.684826 2.728056 37 H 5.538027 6.326398 7.149649 7.561300 7.141939 38 H 7.236498 7.864390 8.396503 8.771448 8.475804 39 H 9.260500 9.713377 10.000860 10.371282 10.228826 40 H 8.305087 8.541673 8.202139 8.234286 8.265147 41 H 5.936138 6.332372 6.118585 6.072562 5.934858 42 H 4.305815 5.242899 5.254460 4.231885 2.933984 43 H 4.676035 5.872255 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097031 4.721656 3.024831 2.507392 1.400824 27 C 7.281676 5.973539 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486411 5.516680 4.953246 3.764001 2.421446 30 C 5.125060 4.130579 3.771788 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320222 7.339357 9.052713 9.475915 10.908694 33 H 4.999397 6.450235 8.783475 8.595305 9.769725 34 H 2.968772 3.076154 4.279154 4.701677 6.052666 35 H 4.842937 5.244583 6.654018 6.264967 6.981860 36 H 1.085542 2.129428 4.483872 3.906918 4.937876 37 H 4.931126 3.482383 1.080023 2.211394 2.944255 38 H 6.291924 4.839894 2.725379 2.734146 2.161375 39 H 8.227241 6.869127 5.071576 4.655328 3.406622 40 H 6.949368 6.155328 5.896409 4.634549 3.406265 41 H 4.466924 3.730116 4.035689 2.673466 2.145541 42 H 2.752525 4.145138 6.480888 6.199317 7.341428 43 H 3.077338 4.102062 6.081191 6.113104 7.381798 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926387 13.249439 13.639028 12.769222 11.391956 33 H 11.047006 12.169959 12.157108 11.016444 9.767266 34 H 6.985977 8.266545 8.714487 7.997215 6.665126 35 H 8.114420 8.972901 8.842801 7.825082 6.828460 36 H 6.256486 7.319959 7.303548 6.217667 4.927894 37 H 2.914794 4.248420 5.283669 5.309345 4.310932 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599609 9.713041 9.737729 8.653316 7.387272 43 H 8.470737 9.682892 9.934984 9.031901 7.721392 31 32 33 34 35 31 C 0.000000 32 H 15.054181 0.000000 33 H 13.448185 4.165531 0.000000 34 H 10.112851 5.561696 6.092749 0.000000 35 H 9.972604 8.003779 6.997604 4.185578 0.000000 36 H 8.622636 6.889623 4.865446 3.979352 5.083132 37 H 6.626401 9.743007 9.761301 4.968422 7.445117 38 H 4.587856 11.772496 11.255793 6.877778 8.490687 39 H 2.672164 14.060657 13.148268 9.052592 9.897757 40 H 2.673248 13.250268 11.202928 8.612478 7.985637 41 H 4.602988 10.766431 8.885865 6.258038 6.131363 42 H 11.045231 5.193494 2.568673 4.792613 6.215875 43 H 11.294521 4.798112 3.534789 4.763699 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605891 2.255516 0.000000 39 H 8.319478 4.703008 2.462462 0.000000 40 H 6.540998 6.331133 4.957396 4.298185 0.000000 41 H 4.124334 4.781605 4.293615 4.957497 2.485961 42 H 2.492207 7.489583 8.827424 10.680014 8.921709 43 H 3.227050 6.963878 8.499294 10.550141 9.473389 41 42 43 41 H 0.000000 42 H 6.571584 0.000000 43 H 7.097931 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256889 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7048794726 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000006 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2852 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2811 1252. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001532 -0.000000506 -0.000000109 2 9 -0.000000485 -0.000001943 0.000000439 3 9 -0.000001595 0.000001378 -0.000000153 4 8 0.000001087 0.000000755 -0.000000292 5 1 0.000001147 0.000000953 -0.000000233 6 7 -0.000000544 0.000002496 -0.000000317 7 7 0.000000537 0.000001700 -0.000000352 8 7 -0.000000032 0.000002147 -0.000000277 9 7 0.000000176 -0.000000136 0.000000182 10 7 -0.000000189 -0.000002254 0.000000492 11 6 0.000000310 0.000002142 -0.000000411 12 6 -0.000000864 0.000002611 -0.000000555 13 6 0.000000007 0.000002022 -0.000000371 14 6 0.000000167 0.000000818 -0.000000221 15 6 -0.000000430 0.000000399 0.000000238 16 6 -0.000000252 -0.000000615 0.000000106 17 6 -0.000000985 -0.000001280 0.000000222 18 6 -0.000001680 -0.000000722 0.000000363 19 6 -0.000002195 -0.000000510 0.000000324 20 6 -0.000001644 0.000000715 0.000000010 21 6 -0.000000053 0.000000705 -0.000000329 22 6 0.000000419 -0.000000027 -0.000000012 23 6 0.000001584 -0.000000917 0.000000006 24 6 0.000000865 -0.000000716 0.000000009 25 6 0.000000611 -0.000001099 0.000000062 26 6 0.000001263 -0.000001559 0.000000103 27 6 0.000001009 -0.000002030 0.000000160 28 6 0.000000215 -0.000001642 0.000000328 29 6 -0.000000373 -0.000001152 0.000000130 30 6 -0.000000242 -0.000000909 0.000000175 31 6 -0.000000096 -0.000001973 0.000000360 32 1 0.000000611 0.000001854 -0.000000326 33 1 -0.000001339 0.000002845 -0.000000329 34 1 0.000000471 -0.000000793 0.000000084 35 1 -0.000002186 -0.000001682 0.000000476 36 1 -0.000000546 0.000001020 -0.000000065 37 1 0.000002208 -0.000001326 -0.000000015 38 1 0.000001937 -0.000001625 0.000000099 39 1 0.000001548 -0.000002211 0.000000245 40 1 -0.000001123 -0.000001076 0.000000327 41 1 -0.000000749 -0.000000556 0.000000198 42 1 -0.000000648 0.000002268 -0.000000306 43 1 0.000000544 0.000002432 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002845 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 0.000000201 RMS 0.000000050 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 55 DE= -4.23D-11 DEPred=-6.12D-12 R= 6.91D+00 Trust test= 6.91D+00 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00130 0.00220 0.00358 0.01066 0.01099 Eigenvalues --- 0.01312 0.01534 0.01597 0.01698 0.01798 Eigenvalues --- 0.01849 0.01891 0.01952 0.02045 0.02092 Eigenvalues --- 0.02112 0.02146 0.02153 0.02188 0.02196 Eigenvalues --- 0.02207 0.02219 0.02251 0.02410 0.02411 Eigenvalues --- 0.02509 0.02538 0.02553 0.02610 0.02657 Eigenvalues --- 0.03146 0.03346 0.04697 0.05344 0.05754 Eigenvalues --- 0.05912 0.06025 0.06505 0.07324 0.07540 Eigenvalues --- 0.08223 0.09128 0.09378 0.10349 0.12339 Eigenvalues --- 0.13137 0.14025 0.15801 0.15875 0.15995 Eigenvalues --- 0.15997 0.16004 0.16008 0.16070 0.16121 Eigenvalues --- 0.16648 0.16927 0.17792 0.20672 0.21348 Eigenvalues --- 0.21992 0.22218 0.22877 0.23026 0.23737 Eigenvalues --- 0.23787 0.24181 0.24364 0.24590 0.24981 Eigenvalues --- 0.25005 0.25426 0.25986 0.26719 0.28495 Eigenvalues --- 0.29377 0.29940 0.30686 0.31640 0.32686 Eigenvalues --- 0.33144 0.33432 0.34366 0.34662 0.34965 Eigenvalues --- 0.35079 0.35200 0.35272 0.35355 0.35403 Eigenvalues --- 0.35437 0.35521 0.35577 0.35705 0.35910 Eigenvalues --- 0.36050 0.36250 0.37013 0.40142 0.42137 Eigenvalues --- 0.42510 0.43571 0.45780 0.46196 0.46382 Eigenvalues --- 0.47105 0.47826 0.48198 0.48962 0.49677 Eigenvalues --- 0.50787 0.51077 0.52110 0.52805 0.53897 Eigenvalues --- 0.54805 0.55476 0.57040 0.58874 0.60927 Eigenvalues --- 0.64869 0.67388 1.29993 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.98486145D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.30093098D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 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2.58512 R35 2.04095 -0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 -0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 -0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 -0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 -0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 -0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 -0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A7 2.27656 0.00000 0.00000 0.00000 0.00000 2.27656 A8 1.95004 -0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.90266 -0.00000 0.00000 -0.00000 -0.00000 1.90266 A18 1.95982 -0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97809 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A24 2.11901 -0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 -0.00000 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0.00000 -2.56289 D41 2.45533 0.00000 0.00000 0.00001 0.00001 2.45534 D42 -0.06276 0.00000 0.00000 0.00001 0.00001 -0.06275 D43 0.07343 -0.00000 0.00000 0.00000 0.00000 0.07343 D44 2.66201 -0.00000 0.00000 -0.00000 -0.00000 2.66200 D45 -2.38777 -0.00000 0.00000 0.00000 0.00000 -2.38776 D46 0.20081 -0.00000 0.00000 -0.00000 -0.00000 0.20081 D47 -2.88887 -0.00000 0.00000 -0.00001 -0.00001 -2.88888 D48 0.26727 -0.00000 0.00000 -0.00001 -0.00001 0.26726 D49 -0.30135 -0.00000 0.00000 -0.00001 -0.00001 -0.30136 D50 2.85479 -0.00000 0.00000 -0.00001 -0.00001 2.85478 D51 2.27230 0.00000 0.00000 -0.00001 -0.00001 2.27229 D52 -0.85474 0.00000 0.00000 -0.00001 -0.00001 -0.85475 D53 0.09959 0.00000 0.00000 0.00001 0.00001 0.09961 D54 3.08419 -0.00000 0.00000 0.00001 0.00001 3.08420 D55 -2.44747 0.00000 0.00000 0.00001 0.00001 -2.44746 D56 0.53713 0.00000 0.00000 0.00001 0.00001 0.53713 D57 1.27250 0.00000 0.00000 0.00002 0.00002 1.27251 D58 -2.02610 -0.00000 0.00000 0.00001 0.00001 -2.02609 D59 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0.00000 -0.00001 -0.00001 1.17455 D78 -1.97973 -0.00000 0.00000 -0.00001 -0.00001 -1.97975 D79 -2.75468 -0.00000 0.00000 -0.00001 -0.00001 -2.75469 D80 0.37420 -0.00000 0.00000 -0.00001 -0.00001 0.37419 D81 0.01156 0.00000 0.00000 0.00000 0.00000 0.01156 D82 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D83 -3.12483 -0.00000 0.00000 -0.00000 -0.00000 -3.12484 D84 0.00850 0.00000 0.00000 -0.00000 -0.00000 0.00850 D85 -3.00778 -0.00000 0.00000 -0.00003 -0.00003 -3.00781 D86 0.13453 -0.00000 0.00000 -0.00003 -0.00003 0.13449 D87 0.14242 -0.00000 0.00000 -0.00003 -0.00003 0.14239 D88 -2.99846 -0.00000 0.00000 -0.00004 -0.00004 -2.99849 D89 -3.13342 -0.00000 0.00000 -0.00000 -0.00000 -3.13342 D90 0.01829 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D91 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D92 -3.12401 -0.00000 0.00000 -0.00000 -0.00000 -3.12402 D93 3.13493 0.00000 0.00000 0.00000 0.00000 3.13493 D94 -0.00541 0.00000 0.00000 0.00000 0.00000 -0.00541 D95 -0.00597 0.00000 0.00000 0.00000 0.00000 -0.00597 D96 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D99 3.12777 -0.00000 0.00000 0.00000 0.00000 3.12777 D100 -0.00893 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 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 0.000031 0.000004 NO Predicted change in Energy=-1.592448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584602 5.330273 7.265199 2 9 0 -1.125426 7.963651 3.821186 3 9 0 3.877692 9.621059 3.833769 4 8 0 3.100387 5.639152 4.899515 5 1 0 3.273695 5.388918 3.970159 6 7 0 5.295576 7.402817 0.961030 7 7 0 4.412918 6.002077 2.487253 8 7 0 4.967178 7.072498 3.096504 9 7 0 2.037903 7.548868 8.475188 10 7 0 -0.336753 9.378591 15.477768 11 6 0 4.632077 6.248103 1.207827 12 6 0 5.484373 7.896148 2.171192 13 6 0 4.926700 7.188473 4.545425 14 6 0 3.519852 6.944331 5.056012 15 6 0 2.407625 8.020051 4.911245 16 6 0 1.048149 7.531977 4.566363 17 6 0 0.103969 8.391337 4.139959 18 6 0 0.340257 9.823155 4.264314 19 6 0 1.629367 10.191004 4.202172 20 6 0 2.656445 9.360468 4.347676 21 6 0 3.044752 7.597299 6.287405 22 6 0 2.261826 6.935278 7.351258 23 6 0 0.958150 5.544122 8.847027 24 6 0 1.299516 6.773135 9.341380 25 6 0 0.947517 7.316335 10.666805 26 6 0 0.338368 6.517516 11.643091 27 6 0 0.004357 7.043565 12.880751 28 6 0 0.282844 8.386611 13.160077 29 6 0 0.896396 9.193137 12.195989 30 6 0 1.225000 8.657220 10.959801 31 6 0 -0.060375 8.936561 14.444110 32 1 0 4.301100 5.570745 0.434203 33 1 0 5.970518 8.827003 2.424549 34 1 0 0.817715 6.479346 4.673680 35 1 0 -0.478061 10.458565 4.597165 36 1 0 3.667872 8.390628 6.688345 37 1 0 0.377275 4.763392 9.315529 38 1 0 0.129622 5.472149 11.442414 39 1 0 -0.466115 6.422496 13.634594 40 1 0 1.110359 10.232214 12.420024 41 1 0 1.700224 9.271562 10.204349 42 1 0 5.298521 8.173806 4.816167 43 1 0 5.571031 6.420362 4.982529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112744 0.000000 3 F 5.953471 5.270517 0.000000 4 O 2.826565 4.942022 4.194711 0.000000 5 H 3.703210 5.099383 4.277199 0.977934 0.000000 6 N 7.603244 7.051546 3.896617 4.841594 4.147126 7 N 5.592804 6.024982 3.898282 2.770101 1.967944 8 N 5.644041 6.199931 2.868049 2.964834 2.542755 9 N 2.567434 5.642554 5.405698 4.190623 5.146634 10 N 9.355574 11.768600 12.385599 11.734426 12.703459 11 C 6.842607 6.551457 4.340680 4.042951 3.195916 12 C 6.909475 6.812964 2.884598 4.268626 3.795995 13 C 4.692515 6.144399 2.743053 2.420990 2.510329 14 C 3.351252 4.913493 2.964253 1.379832 1.912846 15 C 3.667884 3.697818 2.425959 2.479664 2.925505 16 C 3.524060 2.337960 3.592669 2.811664 3.146620 17 C 4.618388 1.340128 3.980823 4.138837 4.369270 18 C 5.544339 2.408805 3.569266 5.052493 5.324852 19 C 5.745506 3.563023 2.348516 4.834206 5.081110 20 C 5.089525 4.065813 1.350353 3.788114 4.036921 21 C 2.868366 4.858686 3.287814 2.400765 3.209204 22 C 1.744156 4.999243 4.711387 2.897269 3.853172 23 C 1.714746 5.954367 7.090691 4.492334 5.400896 24 C 2.544338 6.145747 6.715017 4.925365 5.887568 25 C 3.990144 7.181825 7.783834 6.380394 7.346503 26 C 4.704103 8.088027 9.118350 7.340033 8.292391 27 C 6.080046 9.175984 10.173204 8.675131 9.634577 28 C 6.766488 9.453940 10.071088 9.150080 10.118594 29 C 6.301431 8.702684 8.888080 8.409930 9.369520 30 C 4.984774 7.547540 7.664600 7.025160 7.983360 31 C 8.200489 10.720419 11.338264 10.581238 11.550127 32 H 7.355249 6.829702 5.304843 4.624435 3.686680 33 H 7.409135 7.283433 2.645060 4.952323 4.634889 34 H 2.936742 2.589537 4.465341 2.442851 2.777736 35 H 6.137781 2.691806 4.500753 6.010278 6.337991 36 H 3.746805 5.601661 3.115540 3.330551 4.068682 37 H 2.445985 6.533573 8.117853 5.261509 6.111752 38 H 4.425633 8.115777 9.442085 7.187688 8.107202 39 H 6.779940 9.955542 11.187298 9.467585 10.414210 40 H 7.129246 9.169793 9.041870 9.034073 9.976860 41 H 4.917899 7.102091 6.741499 6.579979 7.511049 42 H 5.279832 6.503940 2.253531 3.356070 3.545595 43 H 4.721281 6.969433 3.798882 2.592540 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624849 6.143112 0.000000 10 N 15.695939 14.237756 13.665484 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825360 15.431151 12 C 1.320421 2.198957 1.342420 7.192991 14.599593 13 C 3.609695 2.430551 1.454119 4.890610 12.329504 14 C 4.486901 2.878182 2.439437 3.775235 11.375941 15 C 4.932082 3.737533 3.277568 3.613917 11.001302 16 C 5.572768 4.240868 4.210747 4.032222 11.152879 17 C 6.167297 5.196830 5.145769 4.821209 11.389241 18 C 6.428446 5.860474 5.508021 5.077976 11.242665 19 C 5.632059 5.313776 4.699848 5.040481 11.474524 20 C 4.718769 4.221985 3.484211 4.549818 11.525559 21 C 5.785698 4.342553 3.762046 2.408835 9.953409 22 C 7.089234 5.399685 5.043877 1.299943 8.874827 23 C 9.190047 7.252025 7.174731 2.307193 7.768310 24 C 9.305658 7.567487 7.248438 1.377413 6.864476 25 C 10.635562 8.980053 8.574766 2.458902 5.389583 26 C 11.809492 10.034789 9.735401 3.740015 4.831799 27 C 13.046295 11.337764 10.970958 4.878486 3.509017 28 C 13.225433 11.689854 11.177897 5.072497 2.596077 29 C 12.197636 10.807791 10.191615 4.225047 3.510715 30 C 10.868235 9.433805 8.851366 2.839464 4.834405 31 C 14.588764 13.099159 12.550665 6.477383 1.157680 32 H 2.150120 2.100849 3.128380 8.584431 16.196240 33 H 2.150754 3.226493 2.129907 7.328664 14.507668 34 H 5.889636 4.234824 4.478544 4.133303 11.245742 35 H 7.476227 6.945048 6.585444 5.462185 10.934982 36 H 6.035506 4.889728 4.040667 2.560891 9.709121 37 H 10.047582 8.027833 8.066936 3.350035 7.731952 38 H 11.843731 9.940944 9.778409 4.093743 5.635767 39 H 13.956265 12.175587 11.874112 5.844510 3.486046 40 H 12.523181 11.289857 10.572931 4.860289 3.488926 41 H 10.092458 8.809189 8.125906 2.464082 5.654173 42 H 3.931477 3.305229 2.068794 4.940709 12.119305 43 H 4.148921 2.782551 2.084949 5.094623 12.401736 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539446 0.000000 14 C 4.065747 3.617663 1.516418 0.000000 15 C 4.669399 4.121847 2.677887 1.554084 0.000000 16 C 5.076675 5.054656 3.893788 2.587353 1.485037 17 C 5.804706 5.750652 4.986984 3.821156 2.457553 18 C 6.367325 5.878474 5.296794 4.361678 2.818460 19 C 5.790410 4.924665 4.472742 3.852773 2.412781 20 C 4.842374 3.857265 3.148130 2.661753 1.475209 21 C 5.490177 4.794192 2.596798 1.472554 1.574314 22 C 6.620577 6.175853 3.877932 2.617416 2.674257 23 C 8.505922 8.401518 6.079232 4.784841 4.870481 24 C 8.805470 8.377696 6.027450 4.829450 4.733794 25 C 10.207319 9.648559 7.302160 6.183551 5.979432 26 C 11.287304 10.867330 8.478197 7.327593 7.201193 27 C 12.581959 12.060354 9.681328 8.578758 8.381065 28 C 12.897492 12.167664 9.859673 8.845013 8.525977 29 C 11.973648 11.100823 8.876551 7.932145 7.531762 30 C 10.607215 9.795976 7.550100 6.561635 6.195935 31 C 14.298464 13.507450 11.220993 10.243212 9.889718 32 H 1.080210 3.134447 4.462125 4.884486 5.443184 33 H 3.150010 1.080287 2.876187 4.058918 4.419167 34 H 5.158970 5.481557 4.171698 2.768381 2.226662 35 H 7.438354 6.928344 6.317247 5.342629 3.791066 36 H 5.962901 4.893758 2.760785 2.185909 2.209894 37 H 9.275911 9.324064 7.023687 5.725013 5.841735 38 H 11.208076 10.977463 8.574741 7.378829 7.371382 39 H 13.433038 12.999598 10.596328 9.473770 9.322413 40 H 12.409230 11.385418 9.264886 8.416917 7.934628 41 H 9.933503 8.985720 6.839066 5.935691 5.484856 42 H 4.143983 2.665995 1.087397 2.175499 2.896542 43 H 3.893544 3.176330 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746065 2.359981 1.342005 0.000000 20 C 2.444957 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726958 4.044951 3.616465 2.649924 22 C 3.095917 4.133871 4.643435 4.573456 3.880564 23 C 4.720567 5.567113 6.300252 6.604447 6.139452 24 C 4.841469 5.576979 5.999950 6.180784 5.785554 25 C 6.105082 6.668352 6.902522 7.107751 6.857865 26 C 7.184219 7.737127 8.085394 8.398122 8.165717 27 C 8.393873 8.844651 9.059908 9.373620 9.231196 28 C 8.669949 9.021892 9.011190 9.236504 9.178278 29 C 7.809845 8.134521 7.976069 8.089134 8.044985 30 C 6.494113 6.916476 6.853592 6.941293 6.801749 31 C 10.038504 10.319873 10.226182 10.455914 10.464167 32 H 5.612741 6.269312 6.959958 6.533188 5.690532 33 H 5.522153 6.127710 6.006405 4.885288 3.868602 34 H 1.082889 2.109502 3.402441 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160755 3.330644 36 H 3.478942 4.381286 4.359023 3.684822 2.728060 37 H 5.538025 6.326390 7.149640 7.561291 7.141939 38 H 7.236482 7.864360 8.396472 8.771427 8.475799 39 H 9.260495 9.713363 10.000843 10.371272 10.228828 40 H 8.305127 8.541727 8.202194 8.234327 8.265175 41 H 5.936181 6.332428 6.118642 6.072604 5.934887 42 H 4.305810 5.242894 5.254453 4.231876 2.933977 43 H 4.676039 5.872260 6.281388 5.510301 4.188326 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097033 4.721657 3.024830 2.507392 1.400824 27 C 7.281678 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209431 4.268415 2.793507 29 C 6.486409 5.516679 4.953249 3.764002 2.421446 30 C 5.125057 4.130578 3.771790 2.484877 1.400292 31 C 8.829908 7.726985 6.623698 5.706800 4.231903 32 H 6.320229 7.339362 9.052714 9.475920 10.908701 33 H 4.999394 6.450231 8.783472 8.595301 9.769721 34 H 2.968774 3.076159 4.279158 4.701688 6.052681 35 H 4.842929 5.244574 6.654005 6.264962 6.981863 36 H 1.085542 2.129427 4.483871 3.906915 4.937872 37 H 4.931125 3.482382 1.080023 2.211394 2.944256 38 H 6.291928 4.839897 2.725376 2.734147 2.161375 39 H 8.227244 6.869128 5.071575 4.655329 3.406622 40 H 6.949364 6.155326 5.896412 4.634550 3.406265 41 H 4.466919 3.730114 4.035691 2.673466 2.145541 42 H 2.752522 4.145136 6.480886 6.199313 7.341421 43 H 3.077332 4.102055 6.081186 6.113091 7.381778 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456683 3.724329 32 H 11.926390 13.249443 13.639037 12.769234 11.391967 33 H 11.047007 12.169958 12.157103 11.016434 9.767256 34 H 6.985980 8.266553 8.714509 7.997248 6.665158 35 H 8.114400 8.972890 8.842818 7.825124 6.828499 36 H 6.256488 7.319959 7.303543 6.217655 4.927882 37 H 2.914792 4.248419 5.283671 5.309349 4.310936 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599610 9.713039 9.737717 8.653295 7.387252 43 H 8.470731 9.682879 9.934956 9.031860 7.721353 31 32 33 34 35 31 C 0.000000 32 H 15.054191 0.000000 33 H 13.448179 4.165531 0.000000 34 H 10.112875 5.561717 6.092739 0.000000 35 H 9.972626 8.003837 6.997602 4.185579 0.000000 36 H 8.622630 6.889631 4.865446 3.979355 5.083125 37 H 6.626403 9.743006 9.761297 4.968425 7.445103 38 H 4.587856 11.772496 11.255799 6.877767 8.490645 39 H 2.672164 14.060659 13.148270 9.052592 9.897733 40 H 2.673249 13.250283 11.202914 8.612519 7.985701 41 H 4.602988 10.766446 8.885850 6.258082 6.131429 42 H 11.045218 5.193494 2.568674 4.792611 6.215866 43 H 11.294490 4.798108 3.534795 4.763705 7.283344 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605899 2.255507 0.000000 39 H 8.319481 4.703006 2.462461 0.000000 40 H 6.540982 6.331138 4.957396 4.298185 0.000000 41 H 4.124314 4.781610 4.293615 4.957497 2.485961 42 H 2.492204 7.489582 8.827435 10.680017 8.921680 43 H 3.227038 6.963874 8.499303 10.550136 9.473338 41 42 43 41 H 0.000000 42 H 6.571554 0.000000 43 H 7.097880 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256876 0.0636731 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7038559206 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2280. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3449 2670. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2267 212. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001627 -0.000000227 -0.000000069 2 9 -0.000000660 -0.000002021 0.000000365 3 9 -0.000001758 0.000001333 0.000000011 4 8 0.000001061 0.000000789 -0.000000031 5 1 0.000001138 0.000000945 -0.000000474 6 7 -0.000000577 0.000002391 -0.000000241 7 7 0.000000529 0.000001926 -0.000000398 8 7 -0.000000183 0.000002123 -0.000000413 9 7 0.000000242 -0.000000277 -0.000000195 10 7 -0.000000211 -0.000002255 0.000000279 11 6 0.000000132 0.000001930 -0.000000492 12 6 -0.000000626 0.000002632 -0.000000175 13 6 0.000000060 0.000001994 -0.000000341 14 6 0.000000279 0.000001106 -0.000000249 15 6 -0.000000594 0.000000261 -0.000000054 16 6 -0.000000179 -0.000000625 0.000000139 17 6 -0.000000853 -0.000001042 0.000000347 18 6 -0.000001844 -0.000001337 0.000000374 19 6 -0.000001973 -0.000000079 0.000000196 20 6 -0.000001399 0.000000516 -0.000000002 21 6 -0.000000118 0.000000561 0.000000010 22 6 0.000000536 0.000000103 -0.000000132 23 6 0.000001591 -0.000000967 0.000000086 24 6 0.000000738 -0.000000825 0.000000075 25 6 0.000000623 -0.000001092 0.000000197 26 6 0.000001261 -0.000001487 0.000000220 27 6 0.000001133 -0.000001796 0.000000176 28 6 0.000000186 -0.000001690 0.000000170 29 6 -0.000000524 -0.000001282 0.000000266 30 6 -0.000000256 -0.000000852 0.000000223 31 6 -0.000000024 -0.000002045 0.000000483 32 1 0.000000594 0.000001890 -0.000000438 33 1 -0.000001368 0.000002888 -0.000000392 34 1 0.000000486 -0.000000732 0.000000106 35 1 -0.000002217 -0.000001539 0.000000521 36 1 -0.000000533 0.000001048 -0.000000153 37 1 0.000002133 -0.000001410 0.000000049 38 1 0.000001954 -0.000001735 0.000000088 39 1 0.000001572 -0.000002245 0.000000230 40 1 -0.000001159 -0.000001053 0.000000283 41 1 -0.000000771 -0.000000504 0.000000151 42 1 -0.000000616 0.000002261 -0.000000342 43 1 0.000000568 0.000002417 -0.000000452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002888 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 0.000000230 RMS 0.000000063 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 56 DE= 2.96D-11 DEPred=-1.59D-11 R=-1.86D+00 Trust test=-1.86D+00 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00108 0.00234 0.00343 0.01058 0.01125 Eigenvalues --- 0.01309 0.01533 0.01592 0.01712 0.01799 Eigenvalues --- 0.01845 0.01891 0.01947 0.02049 0.02091 Eigenvalues --- 0.02110 0.02146 0.02153 0.02187 0.02197 Eigenvalues --- 0.02207 0.02218 0.02252 0.02400 0.02408 Eigenvalues --- 0.02509 0.02541 0.02555 0.02612 0.02654 Eigenvalues --- 0.03156 0.03394 0.04691 0.05371 0.05774 Eigenvalues --- 0.05918 0.06040 0.06470 0.07301 0.07579 Eigenvalues --- 0.08275 0.09122 0.09373 0.10394 0.12456 Eigenvalues --- 0.13192 0.14136 0.15800 0.15896 0.15995 Eigenvalues --- 0.15999 0.16004 0.16008 0.16065 0.16113 Eigenvalues --- 0.16617 0.16966 0.17808 0.20683 0.21471 Eigenvalues --- 0.21998 0.22216 0.22878 0.22996 0.23738 Eigenvalues --- 0.23809 0.24172 0.24354 0.24598 0.24981 Eigenvalues --- 0.25001 0.25423 0.26032 0.26713 0.28557 Eigenvalues --- 0.29577 0.29949 0.30968 0.31689 0.33044 Eigenvalues --- 0.33258 0.33607 0.34360 0.34659 0.34980 Eigenvalues --- 0.35087 0.35202 0.35267 0.35356 0.35402 Eigenvalues --- 0.35437 0.35531 0.35576 0.35694 0.35912 Eigenvalues --- 0.36052 0.36265 0.37174 0.40067 0.42139 Eigenvalues --- 0.42511 0.43989 0.45779 0.46077 0.46369 Eigenvalues --- 0.47038 0.47835 0.48260 0.48988 0.49547 Eigenvalues --- 0.50820 0.51134 0.52191 0.52804 0.53913 Eigenvalues --- 0.54834 0.55538 0.57066 0.58877 0.61048 Eigenvalues --- 0.64882 0.67568 1.29990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-7.05031861D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39117 0.60883 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 0.00000 -0.00000 0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 0.00000 2.74789 R13 2.45654 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0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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 0.000017 0.000004 NO Predicted change in Energy=-2.053996D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584607 5.330269 7.265202 2 9 0 -1.125418 7.963663 3.821188 3 9 0 3.877707 9.621056 3.833783 4 8 0 3.100384 5.639149 4.899515 5 1 0 3.273684 5.388919 3.970156 6 7 0 5.295568 7.402821 0.961028 7 7 0 4.412900 6.002083 2.487246 8 7 0 4.967173 7.072495 3.096500 9 7 0 2.037906 7.548865 8.475189 10 7 0 -0.336770 9.378597 15.477760 11 6 0 4.632057 6.248113 1.207821 12 6 0 5.484374 7.896144 2.171191 13 6 0 4.926702 7.188463 4.545422 14 6 0 3.519855 6.944327 5.056013 15 6 0 2.407632 8.020050 4.911250 16 6 0 1.048154 7.531982 4.566367 17 6 0 0.103978 8.391345 4.139962 18 6 0 0.340270 9.823161 4.264316 19 6 0 1.629381 10.191008 4.202176 20 6 0 2.656456 9.360468 4.347682 21 6 0 3.044759 7.597294 6.287408 22 6 0 2.261831 6.935274 7.351260 23 6 0 0.958154 5.544119 8.847030 24 6 0 1.299518 6.773133 9.341382 25 6 0 0.947517 7.316334 10.666806 26 6 0 0.338392 6.517508 11.643100 27 6 0 0.004377 7.043559 12.880758 28 6 0 0.282835 8.386613 13.160073 29 6 0 0.896365 9.193146 12.195976 30 6 0 1.224974 8.657227 10.959790 31 6 0 -0.060388 8.936565 14.444104 32 1 0 4.301070 5.570763 0.434194 33 1 0 5.970528 8.826994 2.424551 34 1 0 0.817716 6.479352 4.673687 35 1 0 -0.478046 10.458574 4.597166 36 1 0 3.667882 8.390621 6.688348 37 1 0 0.377277 4.763390 9.315531 38 1 0 0.129669 5.472136 11.442432 39 1 0 -0.466077 6.422485 13.634609 40 1 0 1.110307 10.232228 12.420003 41 1 0 1.700180 9.271574 10.204332 42 1 0 5.298531 8.173791 4.816168 43 1 0 5.571030 6.420345 4.982520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112752 0.000000 3 F 5.953469 5.270520 0.000000 4 O 2.826564 4.942020 4.194711 0.000000 5 H 3.703208 5.099372 4.277198 0.977934 0.000000 6 N 7.603244 7.051533 3.896616 4.841596 4.147128 7 N 5.592802 6.024962 3.898277 2.770101 1.967944 8 N 5.644039 6.199921 2.868046 2.964834 2.542756 9 N 2.567434 5.642553 5.405691 4.190623 5.146633 10 N 9.355573 11.768589 12.385589 11.734427 12.703458 11 C 6.842606 6.551437 4.340676 4.042952 3.195917 12 C 6.909474 6.812958 2.884599 4.268627 3.795998 13 C 4.692513 6.144397 2.743051 2.420989 2.510330 14 C 3.351251 4.913492 2.964251 1.379832 1.912846 15 C 3.667885 3.697818 2.425959 2.479664 2.925501 16 C 3.524064 2.337960 3.592671 2.811663 3.146612 17 C 4.618395 1.340128 3.980825 4.138835 4.369260 18 C 5.544346 2.408805 3.569267 5.052491 5.324843 19 C 5.745512 3.563024 2.348516 4.834206 5.081104 20 C 5.089527 4.065813 1.350353 3.788113 4.036916 21 C 2.868366 4.858687 3.287810 2.400765 3.209203 22 C 1.744156 4.999245 4.711383 2.897269 3.853171 23 C 1.714746 5.954372 7.090688 4.492333 5.400895 24 C 2.544337 6.145748 6.715011 4.925365 5.887567 25 C 3.990143 7.181822 7.783827 6.380394 7.346502 26 C 4.704102 8.088041 9.118344 7.340031 8.292389 27 C 6.080046 9.175993 10.173198 8.675130 9.634575 28 C 6.766487 9.453932 10.071080 9.150080 10.118592 29 C 6.301430 8.702661 8.888070 8.409931 9.369520 30 C 4.984773 7.547517 7.664590 7.025161 7.983360 31 C 8.200488 10.720409 11.338256 10.581239 11.550126 32 H 7.355249 6.829676 5.304839 4.624437 3.686681 33 H 7.409135 7.283433 2.645065 4.952325 4.634892 34 H 2.936744 2.589537 4.465343 2.442850 2.777729 35 H 6.137790 2.691805 4.500753 6.010277 6.337983 36 H 3.746804 5.601663 3.115532 3.330551 4.068682 37 H 2.445986 6.533579 8.117851 5.261508 6.111750 38 H 4.425633 8.115806 9.442080 7.187685 8.107198 39 H 6.779940 9.955561 11.187293 9.467583 10.414208 40 H 7.129245 9.169758 9.041858 9.034075 9.976861 41 H 4.917898 7.102053 6.741488 6.579982 7.511050 42 H 5.279831 6.503942 2.253530 3.356070 3.545596 43 H 4.721279 6.969429 3.798880 2.592537 2.714133 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624847 6.143112 0.000000 10 N 15.695937 14.237755 13.665486 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825358 15.431149 12 C 1.320421 2.198957 1.342420 7.192992 14.599594 13 C 3.609695 2.430551 1.454119 4.890613 12.329511 14 C 4.486901 2.878179 2.439436 3.775236 11.375941 15 C 4.932079 3.737524 3.277564 3.613914 11.001297 16 C 5.572762 4.240854 4.210741 4.032218 11.152870 17 C 6.167285 5.196812 5.145760 4.821208 11.389231 18 C 6.428432 5.860455 5.508012 5.077976 11.242658 19 C 5.632046 5.313760 4.699840 5.040481 11.474518 20 C 4.718762 4.221974 3.484206 4.549815 11.525553 21 C 5.785697 4.342550 3.762045 2.408835 9.953409 22 C 7.089233 5.399683 5.043876 1.299943 8.874827 23 C 9.190047 7.252024 7.174731 2.307193 7.768309 24 C 9.305657 7.567486 7.248438 1.377413 6.864475 25 C 10.635561 8.980052 8.574766 2.458903 5.389583 26 C 11.809490 10.034787 9.735399 3.740014 4.831800 27 C 13.046293 11.337762 10.970957 4.878485 3.509017 28 C 13.225432 11.689852 11.177899 5.072498 2.596077 29 C 12.197636 10.807791 10.191619 4.225048 3.510715 30 C 10.868235 9.433804 8.851371 2.839466 4.834405 31 C 14.588762 13.099158 12.550667 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584428 16.196236 33 H 2.150754 3.226493 2.129907 7.328666 14.507672 34 H 5.889634 4.234815 4.478541 4.133297 11.245731 35 H 7.476212 6.945029 6.585434 5.462187 10.934974 36 H 6.035504 4.889726 4.040666 2.560893 9.709124 37 H 10.047582 8.027832 8.066936 3.350035 7.731951 38 H 11.843728 9.940939 9.778404 4.093740 5.635767 39 H 13.956263 12.175584 11.874109 5.844508 3.486047 40 H 12.523181 11.289858 10.572939 4.860291 3.488925 41 H 10.092459 8.809190 8.125913 2.464086 5.654173 42 H 3.931477 3.305229 2.068794 4.940713 12.119312 43 H 4.148920 2.782553 2.084949 5.094631 12.401751 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065746 3.617663 1.516418 0.000000 15 C 4.669391 4.121846 2.677888 1.554084 0.000000 16 C 5.076663 5.054654 3.893787 2.587353 1.485037 17 C 5.804687 5.750647 4.986982 3.821155 2.457553 18 C 6.367305 5.878466 5.296793 4.361678 2.818460 19 C 5.790392 4.924659 4.472741 3.852774 2.412782 20 C 4.842363 3.857263 3.148130 2.661752 1.475209 21 C 5.490174 4.794192 2.596799 1.472554 1.574314 22 C 6.620575 6.175853 3.877933 2.617416 2.674257 23 C 8.505921 8.401518 6.079233 4.784841 4.870481 24 C 8.805469 8.377697 6.027453 4.829450 4.733792 25 C 10.207317 9.648560 7.302164 6.183551 5.979429 26 C 11.287302 10.867328 8.478196 7.327591 7.201194 27 C 12.581957 12.060352 9.681328 8.578757 8.381064 28 C 12.897490 12.167666 9.859679 8.845014 8.525973 29 C 11.973645 11.100827 8.876562 7.932147 7.531754 30 C 10.607213 9.795979 7.550111 6.561638 6.195927 31 C 14.298462 13.507452 11.221000 10.243213 9.889714 32 H 1.080210 3.134448 4.462126 4.884484 5.443174 33 H 3.150011 1.080287 2.876187 4.058919 4.419170 34 H 5.158963 5.481558 4.171697 2.768381 2.226661 35 H 7.438333 6.928337 6.317247 5.342629 3.791066 36 H 5.962898 4.893757 2.760787 2.185908 2.209894 37 H 9.275911 9.324064 7.023687 5.725013 5.841736 38 H 11.208074 10.977458 8.574733 7.378825 7.371386 39 H 13.433036 12.999596 10.596325 9.473768 9.322415 40 H 12.409227 11.385424 9.264901 8.416921 7.934617 41 H 9.933501 8.985726 6.839083 5.935695 5.484844 42 H 4.143983 2.665994 1.087397 2.175499 2.896545 43 H 3.893545 3.176328 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636793 3.726960 4.044953 3.616467 2.649924 22 C 3.095917 4.133873 4.643438 4.573459 3.880563 23 C 4.720569 5.567118 6.300258 6.604452 6.139453 24 C 4.841467 5.576979 5.999952 6.180786 5.785553 25 C 6.105078 6.668350 6.902522 7.107751 6.857862 26 C 7.184224 7.737137 8.085407 8.398131 8.165719 27 C 8.393875 8.844658 9.059917 9.373626 9.231196 28 C 8.669942 9.021885 9.011185 9.236501 9.178273 29 C 7.809830 8.134502 7.976051 8.089122 8.044976 30 C 6.494097 6.916457 6.853574 6.941281 6.801740 31 C 10.038496 10.319865 10.226175 10.455910 10.464161 32 H 5.612726 6.269289 6.959933 6.533167 5.690519 33 H 5.522155 6.127711 6.006404 4.885288 3.868605 34 H 1.082889 2.109503 3.402440 3.828513 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330643 36 H 3.478942 4.381288 4.359025 3.684824 2.728058 37 H 5.538027 6.326395 7.149646 7.561297 7.141940 38 H 7.236495 7.864383 8.396495 8.771443 8.475804 39 H 9.260502 9.713377 10.000859 10.371283 10.228830 40 H 8.305106 8.541699 8.202165 8.234307 8.265162 41 H 5.936157 6.332396 6.118610 6.072582 5.934872 42 H 4.305812 5.242897 5.254456 4.231880 2.933980 43 H 4.676037 5.872257 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097032 4.721656 3.024831 2.507392 1.400824 27 C 7.281677 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486410 5.516680 4.953247 3.764001 2.421446 30 C 5.125059 4.130579 3.771789 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320226 7.339359 9.052713 9.475917 10.908698 33 H 4.999395 6.450232 8.783473 8.595303 9.769723 34 H 2.968773 3.076156 4.279156 4.701683 6.052674 35 H 4.842933 5.244579 6.654013 6.264966 6.981865 36 H 1.085542 2.129428 4.483871 3.906917 4.937874 37 H 4.931126 3.482382 1.080023 2.211394 2.944255 38 H 6.291925 4.839895 2.725378 2.734146 2.161375 39 H 8.227242 6.869127 5.071575 4.655328 3.406622 40 H 6.949367 6.155328 5.896410 4.634550 3.406265 41 H 4.466923 3.730116 4.035690 2.673466 2.145541 42 H 2.752524 4.145137 6.480887 6.199315 7.341425 43 H 3.077335 4.102058 6.081187 6.113097 7.381787 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926388 13.249440 13.639033 12.769229 11.391963 33 H 11.047005 12.169958 12.157106 11.016440 9.767262 34 H 6.985981 8.266552 8.714499 7.997231 6.665141 35 H 8.114417 8.972902 8.842814 7.825103 6.828479 36 H 6.256486 7.319958 7.303546 6.217662 4.927890 37 H 2.914793 4.248419 5.283670 5.309346 4.310934 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874065 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599608 9.713039 9.737723 8.653307 7.387264 43 H 8.470730 9.682882 9.934968 9.031881 7.721373 31 32 33 34 35 31 C 0.000000 32 H 15.054186 0.000000 33 H 13.448183 4.165531 0.000000 34 H 10.112864 5.561708 6.092742 0.000000 35 H 9.972620 8.003811 6.997601 4.185578 0.000000 36 H 8.622633 6.889628 4.865446 3.979354 5.083128 37 H 6.626402 9.743006 9.761298 4.968424 7.445111 38 H 4.587856 11.772495 11.255794 6.877777 8.490675 39 H 2.672165 14.060657 13.148268 9.052596 9.897755 40 H 2.673249 13.250277 11.202923 8.612497 7.985667 41 H 4.602988 10.766440 8.885860 6.258057 6.131391 42 H 11.045225 5.193494 2.568674 4.792612 6.215870 43 H 11.294504 4.798110 3.534793 4.763702 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605893 2.255513 0.000000 39 H 8.319478 4.703007 2.462461 0.000000 40 H 6.540992 6.331135 4.957396 4.298186 0.000000 41 H 4.124327 4.781607 4.293615 4.957497 2.485961 42 H 2.492206 7.489583 8.827427 10.680014 8.921698 43 H 3.227044 6.963875 8.499293 10.550134 9.473365 41 42 43 41 H 0.000000 42 H 6.571573 0.000000 43 H 7.097909 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256882 0.0636731 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7043150473 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000006 0.000008 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2153 426. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 184. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3200 1148. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001542 -0.000000447 -0.000000079 2 9 -0.000000621 -0.000002002 0.000000408 3 9 -0.000001690 0.000001390 -0.000000089 4 8 0.000001114 0.000000808 -0.000000284 5 1 0.000001135 0.000000937 -0.000000256 6 7 -0.000000582 0.000002445 -0.000000390 7 7 0.000000520 0.000001756 -0.000000433 8 7 -0.000000108 0.000002113 -0.000000246 9 7 0.000000204 -0.000000172 0.000000020 10 7 -0.000000209 -0.000002261 0.000000436 11 6 0.000000271 0.000002104 -0.000000382 12 6 -0.000000724 0.000002592 -0.000000464 13 6 -0.000000042 0.000002040 -0.000000277 14 6 0.000000168 0.000000964 -0.000000179 15 6 -0.000000513 0.000000287 0.000000053 16 6 -0.000000225 -0.000000589 0.000000110 17 6 -0.000000807 -0.000001163 0.000000301 18 6 -0.000001852 -0.000001037 0.000000378 19 6 -0.000002184 -0.000000082 0.000000233 20 6 -0.000001422 0.000000397 0.000000096 21 6 -0.000000033 0.000000666 -0.000000206 22 6 0.000000487 0.000000047 -0.000000028 23 6 0.000001594 -0.000000981 -0.000000015 24 6 0.000000856 -0.000000725 0.000000006 25 6 0.000000618 -0.000001064 0.000000127 26 6 0.000001230 -0.000001569 0.000000174 27 6 0.000001057 -0.000001703 0.000000255 28 6 0.000000174 -0.000001614 0.000000369 29 6 -0.000000517 -0.000001301 0.000000392 30 6 -0.000000232 -0.000000859 0.000000225 31 6 0.000000029 -0.000002111 0.000000083 32 1 0.000000612 0.000001881 -0.000000357 33 1 -0.000001346 0.000002883 -0.000000335 34 1 0.000000486 -0.000000726 0.000000079 35 1 -0.000002154 -0.000001649 0.000000481 36 1 -0.000000574 0.000001005 -0.000000107 37 1 0.000002171 -0.000001359 0.000000013 38 1 0.000001923 -0.000001669 0.000000073 39 1 0.000001549 -0.000002212 0.000000189 40 1 -0.000001117 -0.000001130 0.000000286 41 1 -0.000000724 -0.000000549 0.000000163 42 1 -0.000000640 0.000002243 -0.000000331 43 1 0.000000575 0.000002414 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002883 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 0.000000270 RMS 0.000000041 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 57 DE= -8.64D-12 DEPred=-2.05D-11 R= 4.21D-01 Trust test= 4.21D-01 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00153 0.00224 0.00330 0.01065 0.01107 Eigenvalues --- 0.01312 0.01538 0.01598 0.01700 0.01798 Eigenvalues --- 0.01850 0.01890 0.01952 0.02048 0.02091 Eigenvalues --- 0.02111 0.02146 0.02153 0.02188 0.02197 Eigenvalues --- 0.02208 0.02218 0.02253 0.02400 0.02413 Eigenvalues --- 0.02509 0.02530 0.02555 0.02610 0.02661 Eigenvalues --- 0.03164 0.03367 0.04741 0.05358 0.05762 Eigenvalues --- 0.05929 0.06019 0.06483 0.07322 0.07535 Eigenvalues --- 0.08255 0.09108 0.09356 0.10383 0.12420 Eigenvalues --- 0.13132 0.13987 0.15798 0.15892 0.15993 Eigenvalues --- 0.15998 0.16004 0.16009 0.16068 0.16122 Eigenvalues --- 0.16644 0.16973 0.17792 0.20683 0.21376 Eigenvalues --- 0.21992 0.22193 0.22886 0.23028 0.23738 Eigenvalues --- 0.23799 0.24184 0.24357 0.24596 0.24970 Eigenvalues --- 0.24998 0.25435 0.26021 0.26749 0.28524 Eigenvalues --- 0.29532 0.29947 0.30951 0.31620 0.32982 Eigenvalues --- 0.33238 0.33542 0.34370 0.34655 0.34974 Eigenvalues --- 0.35088 0.35205 0.35271 0.35360 0.35402 Eigenvalues --- 0.35438 0.35535 0.35574 0.35700 0.35910 Eigenvalues --- 0.36055 0.36266 0.37079 0.40164 0.42158 Eigenvalues --- 0.42508 0.43791 0.45779 0.46105 0.46345 Eigenvalues --- 0.47040 0.47823 0.48224 0.48991 0.49594 Eigenvalues --- 0.50775 0.51094 0.52136 0.52806 0.53882 Eigenvalues --- 0.54806 0.55508 0.57068 0.58879 0.60977 Eigenvalues --- 0.64864 0.67563 1.29972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.05454038D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52533894D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 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0.00000 0.00000 2.09585 A7 2.27656 0.00000 0.00000 -0.00000 -0.00000 2.27656 A8 1.95004 0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 -0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90266 -0.00000 0.00000 0.00000 0.00000 1.90266 A18 1.95982 -0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97810 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00005 0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 -0.00000 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0.00000 0.00000 -0.00597 D96 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12777 0.00000 0.00000 0.00001 0.00001 3.12778 D100 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.489722D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584629 5.330262 7.265209 2 9 0 -1.125427 7.963636 3.821208 3 9 0 3.877687 9.621058 3.833767 4 8 0 3.100397 5.639149 4.899515 5 1 0 3.273696 5.388920 3.970156 6 7 0 5.295568 7.402828 0.961023 7 7 0 4.412901 6.002092 2.487244 8 7 0 4.967174 7.072505 3.096496 9 7 0 2.037911 7.548865 8.475189 10 7 0 -0.336777 9.378606 15.477753 11 6 0 4.632058 6.248119 1.207818 12 6 0 5.484374 7.896152 2.171186 13 6 0 4.926703 7.188476 4.545418 14 6 0 3.519859 6.944329 5.056012 15 6 0 2.407629 8.020046 4.911251 16 6 0 1.048153 7.531969 4.566375 17 6 0 0.103969 8.391326 4.139975 18 6 0 0.340252 9.823145 4.264328 19 6 0 1.629361 10.190997 4.202180 20 6 0 2.656442 9.360464 4.347679 21 6 0 3.044762 7.597295 6.287407 22 6 0 2.261841 6.935272 7.351262 23 6 0 0.958172 5.544112 8.847035 24 6 0 1.299527 6.773130 9.341383 25 6 0 0.947520 7.316334 10.666805 26 6 0 0.338341 6.517525 11.643080 27 6 0 0.004324 7.043578 12.880736 28 6 0 0.282833 8.386618 13.160069 29 6 0 0.896415 9.193134 12.195992 30 6 0 1.225026 8.657214 10.959807 31 6 0 -0.060394 8.936573 14.444098 32 1 0 4.301071 5.570768 0.434193 33 1 0 5.970529 8.827003 2.424544 34 1 0 0.817722 6.479338 4.673695 35 1 0 -0.478066 10.458552 4.597182 36 1 0 3.667882 8.390625 6.688346 37 1 0 0.377304 4.763378 9.315539 38 1 0 0.129574 5.472164 11.442398 39 1 0 -0.466173 6.422518 13.634571 40 1 0 1.110395 10.232206 12.420031 41 1 0 1.700272 9.271547 10.204363 42 1 0 5.298524 8.173808 4.816161 43 1 0 5.571039 6.420365 4.982517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112749 0.000000 3 F 5.953473 5.270517 0.000000 4 O 2.826565 4.942021 4.194711 0.000000 5 H 3.703209 5.099376 4.277195 0.977934 0.000000 6 N 7.603247 7.051549 3.896613 4.841597 4.147129 7 N 5.592801 6.024964 3.898268 2.770099 1.967942 8 N 5.644040 6.199928 2.868044 2.964834 2.542756 9 N 2.567434 5.642542 5.405697 4.190624 5.146635 10 N 9.355574 11.768566 12.385592 11.734429 12.703460 11 C 6.842607 6.551445 4.340668 4.042952 3.195917 12 C 6.909478 6.812972 2.884600 4.268629 3.795999 13 C 4.692513 6.144398 2.743053 2.420990 2.510331 14 C 3.351251 4.913492 2.964254 1.379831 1.912845 15 C 3.667886 3.697818 2.425960 2.479665 2.925501 16 C 3.524063 2.337960 3.592669 2.811664 3.146614 17 C 4.618393 1.340128 3.980823 4.138836 4.369263 18 C 5.544344 2.408805 3.569267 5.052493 5.324846 19 C 5.745510 3.563023 2.348516 4.834205 5.081104 20 C 5.089528 4.065813 1.350353 3.788113 4.036916 21 C 2.868366 4.858685 3.287815 2.400765 3.209203 22 C 1.744156 4.999240 4.711388 2.897270 3.853172 23 C 1.714746 5.954361 7.090692 4.492335 5.400896 24 C 2.544338 6.145733 6.715016 4.925367 5.887568 25 C 3.990144 7.181804 7.783832 6.380396 7.346504 26 C 4.704103 8.087987 9.118347 7.340038 8.292395 27 C 6.080047 9.175941 10.173200 8.675136 9.634580 28 C 6.766488 9.453911 10.071084 9.150082 10.118594 29 C 6.301432 8.702672 8.888077 8.409930 9.369519 30 C 4.984775 7.547534 7.664598 7.025160 7.983358 31 C 8.200489 10.720386 11.338259 10.581241 11.550127 32 H 7.355248 6.829683 5.304828 4.624435 3.686679 33 H 7.409140 7.283451 2.645075 4.952328 4.634894 34 H 2.936744 2.589537 4.465341 2.442851 2.777731 35 H 6.137788 2.691806 4.500753 6.010279 6.337985 36 H 3.746804 5.601661 3.115543 3.330551 4.068682 37 H 2.445985 6.533569 8.117854 5.261509 6.111751 38 H 4.425633 8.115725 9.442083 7.187697 8.107208 39 H 6.779940 9.955489 11.187294 9.467592 10.414214 40 H 7.129246 9.169791 9.041866 9.034071 9.976857 41 H 4.917900 7.102103 6.741498 6.579976 7.511045 42 H 5.279830 6.503941 2.253532 3.356070 3.545596 43 H 4.721279 6.969432 3.798882 2.592539 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191236 6.624845 6.143113 0.000000 10 N 15.695938 14.237753 13.665486 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825357 15.431147 12 C 1.320421 2.198957 1.342420 7.192995 14.599596 13 C 3.609695 2.430551 1.454119 4.890614 12.329511 14 C 4.486903 2.878177 2.439437 3.775236 11.375941 15 C 4.932084 3.737521 3.277566 3.613911 11.001291 16 C 5.572771 4.240854 4.210746 4.032212 11.152859 17 C 6.167299 5.196813 5.145766 4.821198 11.389213 18 C 6.428446 5.860456 5.508018 5.077966 11.242637 19 C 5.632057 5.313758 4.699843 5.040474 11.474503 20 C 4.718767 4.221970 3.484207 4.549814 11.525547 21 C 5.785699 4.342547 3.762045 2.408835 9.953408 22 C 7.089236 5.399681 5.043877 1.299943 8.874827 23 C 9.190050 7.252023 7.174732 2.307193 7.768311 24 C 9.305660 7.567485 7.248440 1.377413 6.864476 25 C 10.635563 8.980051 8.574768 2.458903 5.389583 26 C 11.809496 10.034792 9.735409 3.740017 4.831799 27 C 13.046298 11.337766 10.970965 4.878487 3.509017 28 C 13.225433 11.689851 11.177900 5.072497 2.596077 29 C 12.197634 10.807785 10.191613 4.225045 3.510715 30 C 10.868233 9.433798 8.851363 2.839462 4.834405 31 C 14.588763 13.099156 12.550667 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584426 16.196233 33 H 2.150754 3.226493 2.129907 7.328671 14.507675 34 H 5.889642 4.234814 4.478545 4.133292 11.245723 35 H 7.476226 6.945030 6.585440 5.462175 10.934947 36 H 6.035506 4.889724 4.040666 2.560893 9.709123 37 H 10.047584 8.027831 8.066936 3.350035 7.731954 38 H 11.843740 9.940950 9.778422 4.093746 5.635766 39 H 13.956271 12.175591 11.874122 5.844512 3.486046 40 H 12.523175 11.289848 10.572926 4.860287 3.488926 41 H 10.092453 8.809179 8.125898 2.464078 5.654172 42 H 3.931477 3.305228 2.068794 4.940712 12.119311 43 H 4.148920 2.782557 2.084949 5.094631 12.401752 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539446 0.000000 14 C 4.065746 3.617666 1.516418 0.000000 15 C 4.669392 4.121852 2.677887 1.554084 0.000000 16 C 5.076667 5.054663 3.893787 2.587353 1.485037 17 C 5.804694 5.750660 4.986983 3.821156 2.457553 18 C 6.367311 5.878480 5.296794 4.361678 2.818461 19 C 5.790395 4.924670 4.472741 3.852773 2.412780 20 C 4.842362 3.857270 3.148129 2.661753 1.475209 21 C 5.490174 4.794194 2.596798 1.472554 1.574313 22 C 6.620575 6.175857 3.877933 2.617416 2.674256 23 C 8.505921 8.401521 6.079233 4.784841 4.870479 24 C 8.805469 8.377700 6.027454 4.829451 4.733789 25 C 10.207317 9.648563 7.302165 6.183552 5.979425 26 C 11.287306 10.867339 8.478210 7.327598 7.201183 27 C 12.581959 12.060361 9.681340 8.578762 8.381054 28 C 12.897489 12.167668 9.859680 8.845015 8.525968 29 C 11.973642 11.100823 8.876551 7.932143 7.531756 30 C 10.607209 9.795975 7.550099 6.561633 6.195931 31 C 14.298461 13.507453 11.221000 10.243213 9.889708 32 H 1.080210 3.134448 4.462126 4.884483 5.443173 33 H 3.150011 1.080287 2.876187 4.058924 4.419179 34 H 5.158966 5.481566 4.171698 2.768380 2.226662 35 H 7.438339 6.928350 6.317247 5.342629 3.791067 36 H 5.962898 4.893760 2.760785 2.185909 2.209894 37 H 9.275911 9.324067 7.023687 5.725013 5.841734 38 H 11.208081 10.977476 8.574759 7.378837 7.371371 39 H 13.433040 12.999608 10.596344 9.473776 9.322400 40 H 12.409221 11.385415 9.264882 8.416914 7.934623 41 H 9.933495 8.985716 6.839058 5.935686 5.484856 42 H 4.143983 2.665995 1.087397 2.175499 2.896542 43 H 3.893547 3.176326 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746064 2.359980 1.342005 0.000000 20 C 2.444958 2.738155 2.363421 1.328853 0.000000 21 C 2.636791 3.726958 4.044951 3.616465 2.649925 22 C 3.095914 4.133869 4.643434 4.573455 3.880564 23 C 4.720563 5.567109 6.300250 6.604446 6.139451 24 C 4.841459 5.576967 5.999941 6.180777 5.785551 25 C 6.105069 6.668335 6.902506 7.107739 6.857859 26 C 7.184197 7.737095 8.085364 8.398102 8.165706 27 C 8.393850 8.844617 9.059875 9.373597 9.231184 28 C 8.669932 9.021868 9.011166 9.236487 9.178268 29 C 7.809836 8.134511 7.976059 8.089126 8.044980 30 C 6.494108 6.916471 6.853587 6.941289 6.801746 31 C 10.038486 10.319847 10.226155 10.455894 10.464155 32 H 5.612728 6.269293 6.959937 6.533167 5.690516 33 H 5.522168 6.127728 6.006423 4.885305 3.868617 34 H 1.082889 2.109502 3.402441 3.828511 3.433376 35 H 3.300785 2.195729 1.088200 2.160755 3.330644 36 H 3.478941 4.381287 4.359025 3.684824 2.728061 37 H 5.538022 6.326387 7.149639 7.561291 7.141939 38 H 7.236454 7.864320 8.396434 8.771402 8.475787 39 H 9.260467 9.713322 10.000802 10.371243 10.228813 40 H 8.305123 8.541725 8.202192 8.234324 8.265172 41 H 5.936186 6.332438 6.118654 6.072612 5.934890 42 H 4.305810 5.242895 5.254454 4.231876 2.933977 43 H 4.676038 5.872259 6.281388 5.510301 4.188326 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540167 1.475033 0.000000 26 C 6.097036 4.721659 3.024829 2.507393 1.400824 27 C 7.281680 5.973542 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209432 4.268416 2.793507 29 C 6.486407 5.516678 4.953250 3.764002 2.421447 30 C 5.125055 4.130577 3.771792 2.484878 1.400292 31 C 8.829907 7.726985 6.623698 5.706800 4.231903 32 H 6.320225 7.339358 9.052712 9.475916 10.908696 33 H 4.999400 6.450237 8.783478 8.595308 9.769729 34 H 2.968772 3.076154 4.279151 4.701676 6.052667 35 H 4.842930 5.244573 6.654002 6.264951 6.981844 36 H 1.085542 2.129427 4.483871 3.906917 4.937875 37 H 4.931126 3.482382 1.080023 2.211394 2.944257 38 H 6.291934 4.839900 2.725373 2.734148 2.161375 39 H 8.227247 6.869130 5.071574 4.655329 3.406622 40 H 6.949360 6.155324 5.896414 4.634550 3.406265 41 H 4.466914 3.730111 4.035694 2.673466 2.145541 42 H 2.752521 4.145136 6.480887 6.199316 7.341426 43 H 3.077332 4.102057 6.081189 6.113098 7.381789 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438396 2.456682 3.724329 32 H 11.926388 13.249440 13.639031 12.769226 11.391960 33 H 11.047019 12.169970 12.157110 11.016436 9.767259 34 H 6.985956 8.266529 8.714492 7.997239 6.665151 35 H 8.114363 8.972849 8.842789 7.825112 6.828495 36 H 6.256495 7.319965 7.303545 6.217654 4.927880 37 H 2.914789 4.248418 5.283673 5.309352 4.310940 38 H 1.084729 2.133974 3.386432 3.873185 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599623 9.713051 9.737723 8.653294 7.387250 43 H 8.470753 9.682901 9.934970 9.031864 7.721354 31 32 33 34 35 31 C 0.000000 32 H 15.054184 0.000000 33 H 13.448186 4.165531 0.000000 34 H 10.112856 5.561708 6.092753 0.000000 35 H 9.972593 8.003815 6.997620 4.185579 0.000000 36 H 8.622632 6.889626 4.865451 3.979353 5.083127 37 H 6.626405 9.743004 9.761302 4.968420 7.445103 38 H 4.587855 11.772497 11.255815 6.877738 8.490599 39 H 2.672164 14.060657 13.148284 9.052564 9.897682 40 H 2.673248 13.250273 11.202913 8.612514 7.985700 41 H 4.602988 10.766436 8.885849 6.258084 6.131445 42 H 11.045224 5.193493 2.568674 4.792610 6.215866 43 H 11.294505 4.798113 3.534788 4.763704 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605910 2.255499 0.000000 39 H 8.319489 4.703003 2.462460 0.000000 40 H 6.540977 6.331143 4.957396 4.298185 0.000000 41 H 4.124305 4.781615 4.293615 4.957497 2.485961 42 H 2.492203 7.489582 8.827454 10.680033 8.921674 43 H 3.227039 6.963875 8.499334 10.550164 9.473335 41 42 43 41 H 0.000000 42 H 6.571543 0.000000 43 H 7.097870 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256883 0.0636731 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7044434247 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000046 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2856 575. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2345 1523. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001594 -0.000000309 -0.000000112 2 9 -0.000000668 -0.000002032 0.000000384 3 9 -0.000001837 0.000001300 0.000000035 4 8 0.000001026 0.000000718 -0.000000102 5 1 0.000001126 0.000000941 -0.000000377 6 7 -0.000000571 0.000002581 -0.000000416 7 7 0.000000632 0.000001920 -0.000000317 8 7 -0.000000199 0.000002196 -0.000000506 9 7 0.000000242 -0.000000268 -0.000000087 10 7 -0.000000224 -0.000002264 0.000000337 11 6 0.000000163 0.000001923 -0.000000335 12 6 -0.000000683 0.000002432 -0.000000121 13 6 0.000000030 0.000001981 -0.000000408 14 6 0.000000328 0.000001241 -0.000000246 15 6 -0.000000562 0.000000255 -0.000000155 16 6 -0.000000269 -0.000000591 0.000000147 17 6 -0.000000860 -0.000001110 0.000000319 18 6 -0.000001759 -0.000001315 0.000000343 19 6 -0.000001835 -0.000000070 0.000000171 20 6 -0.000001484 0.000000575 0.000000035 21 6 -0.000000123 0.000000507 0.000000172 22 6 0.000000492 0.000000083 -0.000000131 23 6 0.000001614 -0.000000871 0.000000012 24 6 0.000000748 -0.000000802 0.000000117 25 6 0.000000621 -0.000001069 0.000000160 26 6 0.000001302 -0.000001499 0.000000112 27 6 0.000001103 -0.000001834 0.000000219 28 6 0.000000172 -0.000001796 0.000000141 29 6 -0.000000491 -0.000001177 0.000000227 30 6 -0.000000273 -0.000000963 0.000000143 31 6 -0.000000036 -0.000001944 0.000000580 32 1 0.000000608 0.000001884 -0.000000461 33 1 -0.000001379 0.000002863 -0.000000396 34 1 0.000000495 -0.000000768 0.000000079 35 1 -0.000002247 -0.000001520 0.000000556 36 1 -0.000000536 0.000001075 -0.000000162 37 1 0.000002152 -0.000001394 0.000000044 38 1 0.000001981 -0.000001725 0.000000102 39 1 0.000001583 -0.000002248 0.000000239 40 1 -0.000001157 -0.000001040 0.000000292 41 1 -0.000000769 -0.000000502 0.000000146 42 1 -0.000000624 0.000002237 -0.000000325 43 1 0.000000573 0.000002399 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002863 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 0.000000224 RMS 0.000000058 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 58 DE= 3.27D-11 DEPred=-1.49D-11 R=-2.20D+00 Trust test=-2.20D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00098 0.00239 0.00358 0.01058 0.01125 Eigenvalues --- 0.01320 0.01542 0.01597 0.01715 0.01799 Eigenvalues --- 0.01846 0.01891 0.01951 0.02052 0.02091 Eigenvalues --- 0.02110 0.02146 0.02153 0.02187 0.02198 Eigenvalues --- 0.02207 0.02218 0.02256 0.02395 0.02406 Eigenvalues --- 0.02509 0.02538 0.02557 0.02608 0.02661 Eigenvalues --- 0.03172 0.03404 0.04719 0.05391 0.05778 Eigenvalues --- 0.05931 0.06084 0.06508 0.07336 0.07586 Eigenvalues --- 0.08291 0.09107 0.09372 0.10545 0.12493 Eigenvalues --- 0.13192 0.14145 0.15803 0.15896 0.15995 Eigenvalues --- 0.15999 0.16004 0.16009 0.16070 0.16127 Eigenvalues --- 0.16616 0.17022 0.17809 0.20684 0.21495 Eigenvalues --- 0.21999 0.22204 0.22883 0.23025 0.23742 Eigenvalues --- 0.23808 0.24183 0.24359 0.24604 0.24987 Eigenvalues --- 0.25012 0.25450 0.26049 0.26762 0.28580 Eigenvalues --- 0.29620 0.29967 0.31044 0.31756 0.33048 Eigenvalues --- 0.33253 0.33604 0.34367 0.34656 0.34992 Eigenvalues --- 0.35096 0.35209 0.35272 0.35363 0.35402 Eigenvalues --- 0.35438 0.35544 0.35576 0.35701 0.35913 Eigenvalues --- 0.36057 0.36275 0.37126 0.40147 0.42166 Eigenvalues --- 0.42512 0.43887 0.45781 0.46145 0.46345 Eigenvalues --- 0.47016 0.47836 0.48284 0.49102 0.49599 Eigenvalues --- 0.50796 0.51282 0.52188 0.52824 0.53901 Eigenvalues --- 0.54874 0.55549 0.57073 0.58882 0.61039 Eigenvalues --- 0.64865 0.67597 1.29982 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.46889778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38736 0.61264 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 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-0.00000 -0.00131 D109 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14120 -0.00000 0.00000 -0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 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=-2.737067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584619 5.330264 7.265206 2 9 0 -1.125421 7.963652 3.821200 3 9 0 3.877701 9.621056 3.833780 4 8 0 3.100390 5.639148 4.899515 5 1 0 3.273687 5.388919 3.970155 6 7 0 5.295565 7.402827 0.961024 7 7 0 4.412895 6.002089 2.487243 8 7 0 4.967172 7.072499 3.096497 9 7 0 2.037910 7.548864 8.475190 10 7 0 -0.336778 9.378604 15.477754 11 6 0 4.632051 6.248120 1.207817 12 6 0 5.484373 7.896148 2.171188 13 6 0 4.926703 7.188466 4.545419 14 6 0 3.519858 6.944326 5.056013 15 6 0 2.407632 8.020048 4.911252 16 6 0 1.048155 7.531976 4.566373 17 6 0 0.103976 8.391337 4.139970 18 6 0 0.340265 9.823154 4.264324 19 6 0 1.629375 10.191003 4.202180 20 6 0 2.656452 9.360465 4.347683 21 6 0 3.044763 7.597292 6.287409 22 6 0 2.261838 6.935272 7.351262 23 6 0 0.958164 5.544115 8.847033 24 6 0 1.299523 6.773130 9.341383 25 6 0 0.947519 7.316334 10.666805 26 6 0 0.338372 6.517515 11.643092 27 6 0 0.004355 7.043567 12.880749 28 6 0 0.282832 8.386616 13.160070 29 6 0 0.896382 9.193143 12.195980 30 6 0 1.224993 8.657222 10.959796 31 6 0 -0.060395 8.936570 14.444099 32 1 0 4.301062 5.570772 0.434190 33 1 0 5.970531 8.826996 2.424549 34 1 0 0.817719 6.479346 4.673693 35 1 0 -0.478052 10.458565 4.597175 36 1 0 3.667885 8.390620 6.688348 37 1 0 0.377291 4.763384 9.315536 38 1 0 0.129633 5.472147 11.442420 39 1 0 -0.466116 6.422499 13.634594 40 1 0 1.110338 10.232221 12.420011 41 1 0 1.700215 9.271564 10.204343 42 1 0 5.298530 8.173795 4.816165 43 1 0 5.571035 6.420350 4.982515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112752 0.000000 3 F 5.953470 5.270519 0.000000 4 O 2.826564 4.942020 4.194711 0.000000 5 H 3.703208 5.099371 4.277197 0.977934 0.000000 6 N 7.603246 7.051538 3.896614 4.841597 4.147129 7 N 5.592802 6.024958 3.898271 2.770100 1.967944 8 N 5.644040 6.199922 2.868044 2.964834 2.542757 9 N 2.567434 5.642547 5.405691 4.190624 5.146634 10 N 9.355574 11.768573 12.385586 11.734428 12.703459 11 C 6.842607 6.551435 4.340671 4.042953 3.195918 12 C 6.909476 6.812963 2.884600 4.268629 3.795999 13 C 4.692513 6.144397 2.743052 2.420989 2.510331 14 C 3.351251 4.913492 2.964252 1.379832 1.912845 15 C 3.667886 3.697818 2.425959 2.479664 2.925500 16 C 3.524065 2.337960 3.592670 2.811663 3.146611 17 C 4.618395 1.340128 3.980825 4.138835 4.369259 18 C 5.544346 2.408805 3.569267 5.052491 5.324842 19 C 5.745513 3.563024 2.348516 4.834206 5.081103 20 C 5.089527 4.065813 1.350353 3.788113 4.036915 21 C 2.868366 4.858687 3.287811 2.400765 3.209202 22 C 1.744156 4.999243 4.711384 2.897270 3.853171 23 C 1.714746 5.954367 7.090688 4.492334 5.400895 24 C 2.544337 6.145740 6.715011 4.925366 5.887567 25 C 3.990144 7.181811 7.783826 6.380395 7.346503 26 C 4.704103 8.088016 9.118343 7.340035 8.292392 27 C 6.080047 9.175968 10.173196 8.675133 9.634577 28 C 6.766488 9.453918 10.071078 9.150081 10.118593 29 C 6.301431 8.702660 8.888069 8.409931 9.369519 30 C 4.984774 7.547519 7.664590 7.025161 7.983359 31 C 8.200489 10.720394 11.338253 10.581240 11.550126 32 H 7.355249 6.829672 5.304833 4.624437 3.686682 33 H 7.409138 7.283442 2.645071 4.952327 4.634894 34 H 2.936744 2.589537 4.465343 2.442850 2.777728 35 H 6.137790 2.691805 4.500753 6.010278 6.337981 36 H 3.746804 5.601662 3.115534 3.330551 4.068682 37 H 2.445986 6.533574 8.117851 5.261509 6.111751 38 H 4.425633 8.115772 9.442080 7.187690 8.107203 39 H 6.779940 9.955528 11.187290 9.467587 10.414211 40 H 7.129245 9.169764 9.041857 9.034074 9.976859 41 H 4.917899 7.102068 6.741488 6.579980 7.511047 42 H 5.279831 6.503942 2.253531 3.356070 3.545597 43 H 4.721279 6.969430 3.798881 2.592537 2.714135 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624846 6.143113 0.000000 10 N 15.695936 14.237754 13.665487 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825357 15.431147 12 C 1.320421 2.198957 1.342420 7.192993 14.599595 13 C 3.609695 2.430551 1.454119 4.890614 12.329513 14 C 4.486902 2.878178 2.439436 3.775236 11.375941 15 C 4.932080 3.737520 3.277564 3.613912 11.001292 16 C 5.572765 4.240850 4.210742 4.032214 11.152861 17 C 6.167289 5.196807 5.145760 4.821202 11.389219 18 C 6.428434 5.860450 5.508011 5.077971 11.242644 19 C 5.632048 5.313755 4.699839 5.040477 11.474507 20 C 4.718763 4.221969 3.484205 4.549814 11.525547 21 C 5.785697 4.342548 3.762045 2.408835 9.953408 22 C 7.089234 5.399682 5.043876 1.299943 8.874827 23 C 9.190049 7.252024 7.174731 2.307193 7.768310 24 C 9.305658 7.567485 7.248439 1.377413 6.864475 25 C 10.635561 8.980051 8.574767 2.458903 5.389583 26 C 11.809492 10.034789 9.735404 3.740015 4.831799 27 C 13.046295 11.337764 10.970961 4.878486 3.509017 28 C 13.225432 11.689852 11.177900 5.072497 2.596077 29 C 12.197634 10.807788 10.191617 4.225047 3.510715 30 C 10.868233 9.433801 8.851368 2.839465 4.834405 31 C 14.588762 13.099157 12.550667 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584427 16.196233 33 H 2.150754 3.226493 2.129907 7.328669 14.507673 34 H 5.889637 4.234812 4.478542 4.133293 11.245724 35 H 7.476214 6.945024 6.585434 5.462181 10.934956 36 H 6.035504 4.889724 4.040666 2.560894 9.709125 37 H 10.047584 8.027832 8.066937 3.350035 7.731952 38 H 11.843734 9.940944 9.778412 4.093743 5.635767 39 H 13.956266 12.175588 11.874115 5.844510 3.486046 40 H 12.523177 11.289853 10.572934 4.860289 3.488925 41 H 10.092455 8.809185 8.125907 2.464083 5.654172 42 H 3.931476 3.305228 2.068794 4.940713 12.119313 43 H 4.148920 2.782555 2.084949 5.094633 12.401756 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065746 3.617665 1.516418 0.000000 15 C 4.669389 4.121849 2.677887 1.554084 0.000000 16 C 5.076662 5.054657 3.893787 2.587353 1.485037 17 C 5.804685 5.750652 4.986982 3.821155 2.457553 18 C 6.367302 5.878471 5.296793 4.361678 2.818460 19 C 5.790389 4.924662 4.472741 3.852774 2.412781 20 C 4.842360 3.857265 3.148130 2.661753 1.475209 21 C 5.490173 4.794193 2.596799 1.472554 1.574314 22 C 6.620575 6.175855 3.877934 2.617416 2.674256 23 C 8.505921 8.401520 6.079233 4.784841 4.870480 24 C 8.805468 8.377698 6.027454 4.829450 4.733790 25 C 10.207317 9.648562 7.302166 6.183552 5.979426 26 C 11.287304 10.867333 8.478203 7.327594 7.201189 27 C 12.581958 12.060356 9.681334 8.578759 8.381059 28 C 12.897489 12.167667 9.859681 8.845014 8.525969 29 C 11.973643 11.100825 8.876559 7.932146 7.531753 30 C 10.607210 9.795977 7.550108 6.561636 6.195927 31 C 14.298461 13.507452 11.221001 10.243213 9.889709 32 H 1.080210 3.134448 4.462126 4.884483 5.443171 33 H 3.150011 1.080287 2.876187 4.058922 4.419174 34 H 5.158962 5.481562 4.171697 2.768380 2.226661 35 H 7.438330 6.928341 6.317247 5.342629 3.791066 36 H 5.962897 4.893758 2.760786 2.185908 2.209894 37 H 9.275912 9.324066 7.023688 5.725013 5.841735 38 H 11.208077 10.977466 8.574745 7.378830 7.371379 39 H 13.433038 12.999601 10.596334 9.473771 9.322408 40 H 12.409223 11.385420 9.264895 8.416918 7.934617 41 H 9.933497 8.985722 6.839074 5.935692 5.484847 42 H 4.143983 2.665994 1.087397 2.175499 2.896545 43 H 3.893546 3.176327 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726960 4.044953 3.616467 2.649924 22 C 3.095915 4.133871 4.643436 4.573457 3.880563 23 C 4.720566 5.567114 6.300254 6.604450 6.139451 24 C 4.841462 5.576973 5.999946 6.180782 5.785550 25 C 6.105072 6.668341 6.902512 7.107744 6.857859 26 C 7.184211 7.737118 8.085387 8.398118 8.165712 27 C 8.393862 8.844638 9.059897 9.373612 9.231189 28 C 8.669934 9.021874 9.011173 9.236492 9.178268 29 C 7.809829 8.134501 7.976049 8.089119 8.044974 30 C 6.494098 6.916458 6.853575 6.941281 6.801739 31 C 10.038488 10.319853 10.226162 10.455899 10.464156 32 H 5.612723 6.269285 6.959928 6.533161 5.690514 33 H 5.522162 6.127719 6.006413 4.885296 3.868611 34 H 1.082889 2.109502 3.402440 3.828513 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330643 36 H 3.478942 4.381288 4.359026 3.684825 2.728059 37 H 5.538024 6.326391 7.149643 7.561294 7.141939 38 H 7.236477 7.864356 8.396469 8.771425 8.475796 39 H 9.260485 9.713352 10.000833 10.371265 10.228821 40 H 8.305108 8.541703 8.202170 8.234309 8.265162 41 H 5.936165 6.332408 6.118623 6.072590 5.934876 42 H 4.305812 5.242896 5.254456 4.231879 2.933980 43 H 4.676037 5.872258 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097034 4.721657 3.024830 2.507392 1.400824 27 C 7.281678 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209431 4.268415 2.793507 29 C 6.486409 5.516679 4.953248 3.764002 2.421446 30 C 5.125057 4.130578 3.771790 2.484877 1.400292 31 C 8.829907 7.726985 6.623697 5.706799 4.231903 32 H 6.320225 7.339358 9.052713 9.475916 10.908696 33 H 4.999397 6.450235 8.783475 8.595305 9.769726 34 H 2.968772 3.076154 4.279153 4.701678 6.052668 35 H 4.842932 5.244577 6.654009 6.264959 6.981854 36 H 1.085542 2.129428 4.483872 3.906918 4.937875 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291929 4.839897 2.725376 2.734147 2.161375 39 H 8.227244 6.869128 5.071575 4.655328 3.406622 40 H 6.949364 6.155326 5.896412 4.634549 3.406265 41 H 4.466919 3.730114 4.035691 2.673466 2.145541 42 H 2.752523 4.145137 6.480887 6.199316 7.341426 43 H 3.077335 4.102059 6.081189 6.113100 7.381791 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926388 13.249440 13.639031 12.769226 11.391960 33 H 11.047011 12.169963 12.157108 11.016439 9.767261 34 H 6.985969 8.266540 8.714492 7.997230 6.665141 35 H 8.114393 8.972877 8.842798 7.825101 6.828480 36 H 6.256490 7.319962 7.303546 6.217659 4.927886 37 H 2.914792 4.248419 5.283671 5.309348 4.310936 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599615 9.713044 9.737724 8.653303 7.387260 43 H 8.470743 9.682893 9.934973 9.031879 7.721370 31 32 33 34 35 31 C 0.000000 32 H 15.054184 0.000000 33 H 13.448184 4.165531 0.000000 34 H 10.112857 5.561706 6.092748 0.000000 35 H 9.972603 8.003805 6.997609 4.185578 0.000000 36 H 8.622633 6.889626 4.865448 3.979353 5.083128 37 H 6.626403 9.743006 9.761300 4.968421 7.445108 38 H 4.587856 11.772496 11.255803 6.877760 8.490643 39 H 2.672164 14.060657 13.148275 9.052580 9.897722 40 H 2.673248 13.250273 11.202919 8.612499 7.985673 41 H 4.602988 10.766436 8.885856 6.258064 6.131407 42 H 11.045226 5.193494 2.568673 4.792612 6.215869 43 H 11.294509 4.798112 3.534790 4.763702 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605900 2.255508 0.000000 39 H 8.319483 4.703006 2.462461 0.000000 40 H 6.540987 6.331138 4.957396 4.298185 0.000000 41 H 4.124319 4.781610 4.293615 4.957497 2.485961 42 H 2.492205 7.489583 8.827438 10.680022 8.921690 43 H 3.227043 6.963877 8.499312 10.550149 9.473358 41 42 43 41 H 0.000000 42 H 6.571562 0.000000 43 H 7.097897 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256885 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7045460060 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000024 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2685. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2691 2494. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2685. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2254 2134. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001553 -0.000000448 -0.000000079 2 9 -0.000000563 -0.000001991 0.000000423 3 9 -0.000001655 0.000001375 -0.000000086 4 8 0.000001063 0.000000776 -0.000000220 5 1 0.000001140 0.000000945 -0.000000299 6 7 -0.000000575 0.000002476 -0.000000358 7 7 0.000000508 0.000001769 -0.000000414 8 7 -0.000000104 0.000002122 -0.000000325 9 7 0.000000179 -0.000000198 -0.000000007 10 7 -0.000000202 -0.000002274 0.000000358 11 6 0.000000254 0.000002083 -0.000000354 12 6 -0.000000710 0.000002576 -0.000000448 13 6 -0.000000029 0.000002008 -0.000000308 14 6 0.000000238 0.000001028 -0.000000183 15 6 -0.000000507 0.000000205 0.000000040 16 6 -0.000000300 -0.000000566 0.000000082 17 6 -0.000000861 -0.000001095 0.000000275 18 6 -0.000001854 -0.000001132 0.000000401 19 6 -0.000002224 -0.000000051 0.000000211 20 6 -0.000001401 0.000000448 0.000000109 21 6 -0.000000063 0.000000631 -0.000000125 22 6 0.000000484 0.000000081 -0.000000003 23 6 0.000001594 -0.000000953 0.000000012 24 6 0.000000855 -0.000000723 -0.000000005 25 6 0.000000612 -0.000001071 0.000000136 26 6 0.000001256 -0.000001554 0.000000088 27 6 0.000000997 -0.000002025 0.000000143 28 6 0.000000219 -0.000001719 0.000000161 29 6 -0.000000358 -0.000001130 0.000000135 30 6 -0.000000211 -0.000000937 0.000000146 31 6 -0.000000117 -0.000001872 0.000000687 32 1 0.000000600 0.000001885 -0.000000378 33 1 -0.000001336 0.000002868 -0.000000345 34 1 0.000000493 -0.000000762 0.000000082 35 1 -0.000002134 -0.000001637 0.000000483 36 1 -0.000000563 0.000001031 -0.000000125 37 1 0.000002184 -0.000001360 0.000000012 38 1 0.000001914 -0.000001654 0.000000088 39 1 0.000001506 -0.000002223 0.000000252 40 1 -0.000001104 -0.000001057 0.000000339 41 1 -0.000000720 -0.000000551 0.000000196 42 1 -0.000000622 0.000002266 -0.000000323 43 1 0.000000567 0.000002410 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002868 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 0.000000319 RMS 0.000000050 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 59 DE= -5.59D-11 DEPred=-2.74D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00180 0.00222 0.00345 0.01067 0.01105 Eigenvalues --- 0.01306 0.01549 0.01601 0.01700 0.01799 Eigenvalues --- 0.01850 0.01889 0.01951 0.02048 0.02091 Eigenvalues --- 0.02110 0.02146 0.02154 0.02188 0.02197 Eigenvalues --- 0.02208 0.02218 0.02257 0.02397 0.02414 Eigenvalues --- 0.02509 0.02530 0.02556 0.02607 0.02660 Eigenvalues --- 0.03179 0.03367 0.04767 0.05354 0.05759 Eigenvalues --- 0.05932 0.06004 0.06501 0.07329 0.07516 Eigenvalues --- 0.08265 0.09098 0.09348 0.10314 0.12383 Eigenvalues --- 0.13142 0.13969 0.15795 0.15889 0.15993 Eigenvalues --- 0.15998 0.16004 0.16009 0.16063 0.16123 Eigenvalues --- 0.16631 0.16972 0.17796 0.20683 0.21376 Eigenvalues --- 0.21992 0.22190 0.22875 0.23018 0.23733 Eigenvalues --- 0.23800 0.24190 0.24358 0.24593 0.24976 Eigenvalues --- 0.24995 0.25435 0.26026 0.26745 0.28519 Eigenvalues --- 0.29507 0.29948 0.30887 0.31541 0.33008 Eigenvalues --- 0.33246 0.33575 0.34363 0.34662 0.34979 Eigenvalues --- 0.35097 0.35212 0.35271 0.35365 0.35403 Eigenvalues --- 0.35438 0.35548 0.35576 0.35701 0.35912 Eigenvalues --- 0.36057 0.36266 0.37056 0.40006 0.42150 Eigenvalues --- 0.42509 0.43784 0.45782 0.46142 0.46319 Eigenvalues --- 0.46981 0.47821 0.48223 0.48989 0.49542 Eigenvalues --- 0.50797 0.51118 0.52083 0.52822 0.53858 Eigenvalues --- 0.54843 0.55512 0.57054 0.58899 0.60951 Eigenvalues --- 0.64849 0.67591 1.29958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-4.92596514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79687960D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 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R35 2.04095 -0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 -0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 -0.00000 0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 0.00000 0.00000 0.00000 0.00000 1.79422 A4 1.79382 -0.00000 0.00000 0.00000 0.00000 1.79382 A5 1.91075 -0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27656 -0.00000 0.00000 -0.00000 -0.00000 2.27655 A8 1.95004 0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 -0.00000 -0.00000 2.00036 A10 2.15819 -0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 -0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90266 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 -0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 -0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97810 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 0.00000 0.00000 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D96 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12777 0.00000 0.00000 0.00001 0.00001 3.12778 D100 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.471132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584657 5.330249 7.265219 2 9 0 -1.125428 7.963622 3.821231 3 9 0 3.877681 9.621056 3.833764 4 8 0 3.100407 5.639145 4.899516 5 1 0 3.273695 5.388921 3.970154 6 7 0 5.295561 7.402839 0.961016 7 7 0 4.412882 6.002107 2.487234 8 7 0 4.967170 7.072511 3.096489 9 7 0 2.037918 7.548862 8.475190 10 7 0 -0.336803 9.378623 15.477737 11 6 0 4.632037 6.248138 1.207808 12 6 0 5.484377 7.896156 2.171180 13 6 0 4.926707 7.188477 4.545411 14 6 0 3.519866 6.944327 5.056011 15 6 0 2.407633 8.020041 4.911257 16 6 0 1.048156 7.531960 4.566387 17 6 0 0.103968 8.391315 4.139992 18 6 0 0.340248 9.823134 4.264344 19 6 0 1.629356 10.190989 4.202190 20 6 0 2.656440 9.360459 4.347683 21 6 0 3.044773 7.597290 6.287410 22 6 0 2.261856 6.935266 7.351266 23 6 0 0.958196 5.544102 8.847043 24 6 0 1.299538 6.773125 9.341386 25 6 0 0.947523 7.316333 10.666804 26 6 0 0.338315 6.517535 11.643069 27 6 0 0.004291 7.043592 12.880722 28 6 0 0.282822 8.386626 13.160061 29 6 0 0.896432 9.193132 12.195993 30 6 0 1.225050 8.657207 10.959812 31 6 0 -0.060413 8.936585 14.444086 32 1 0 4.301040 5.570794 0.434181 33 1 0 5.970544 8.827000 2.424541 34 1 0 0.817728 6.479328 4.673709 35 1 0 -0.478069 10.458540 4.597203 36 1 0 3.667893 8.390621 6.688346 37 1 0 0.377336 4.763364 9.315550 38 1 0 0.129528 5.472179 11.442382 39 1 0 -0.466229 6.422539 13.634549 40 1 0 1.110429 10.232199 12.420037 41 1 0 1.700317 9.271534 10.204376 42 1 0 5.298527 8.173810 4.816155 43 1 0 5.571047 6.420366 4.982505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112755 0.000000 3 F 5.953475 5.270517 0.000000 4 O 2.826564 4.942021 4.194711 0.000000 5 H 3.703208 5.099368 4.277192 0.977934 0.000000 6 N 7.603250 7.051554 3.896608 4.841601 4.147134 7 N 5.592798 6.024946 3.898253 2.770097 1.967942 8 N 5.644039 6.199926 2.868038 2.964835 2.542759 9 N 2.567434 5.642527 5.405696 4.190626 5.146634 10 N 9.355576 11.768530 12.385587 11.734431 12.703460 11 C 6.842607 6.551433 4.340654 4.042953 3.195919 12 C 6.909481 6.812983 2.884603 4.268633 3.796004 13 C 4.692511 6.144398 2.743053 2.420990 2.510333 14 C 3.351250 4.913492 2.964254 1.379831 1.912844 15 C 3.667889 3.697818 2.425960 2.479665 2.925497 16 C 3.524068 2.337960 3.592669 2.811664 3.146607 17 C 4.618398 1.340128 3.980823 4.138836 4.369255 18 C 5.544350 2.408805 3.569267 5.052493 5.324838 19 C 5.745514 3.563022 2.348516 4.834205 5.081097 20 C 5.089531 4.065813 1.350353 3.788114 4.036911 21 C 2.868366 4.858684 3.287817 2.400766 3.209202 22 C 1.744156 4.999236 4.711389 2.897271 3.853171 23 C 1.714746 5.954355 7.090692 4.492335 5.400895 24 C 2.544338 6.145718 6.715016 4.925368 5.887568 25 C 3.990144 7.181781 7.783830 6.380398 7.346504 26 C 4.704103 8.087945 9.118344 7.340043 8.292397 27 C 6.080047 9.175897 10.173196 8.675140 9.634582 28 C 6.766489 9.453880 10.071080 9.150084 10.118595 29 C 6.301433 8.702658 8.888073 8.409929 9.369516 30 C 4.984775 7.547526 7.664595 7.025158 7.983356 31 C 8.200491 10.720352 11.338255 10.581243 11.550128 32 H 7.355248 6.829662 5.304811 4.624436 3.686681 33 H 7.409145 7.283473 2.645091 4.952333 4.634900 34 H 2.936748 2.589537 4.465342 2.442851 2.777724 35 H 6.137794 2.691806 4.500753 6.010279 6.337978 36 H 3.746803 5.601661 3.115545 3.330552 4.068681 37 H 2.445985 6.533566 8.117855 5.261508 6.111749 38 H 4.425634 8.115672 9.442081 7.187704 8.107213 39 H 6.779941 9.955435 11.187290 9.467597 10.414218 40 H 7.129247 9.169786 9.041862 9.034069 9.976853 41 H 4.917900 7.102113 6.741497 6.579972 7.511040 42 H 5.279828 6.503941 2.253534 3.356070 3.545598 43 H 4.721275 6.969431 3.798882 2.592538 2.714141 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191237 6.624841 6.143114 0.000000 10 N 15.695937 14.237751 13.665489 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431144 12 C 1.320421 2.198957 1.342420 7.192999 14.599600 13 C 3.609695 2.430552 1.454119 4.890617 12.329519 14 C 4.486905 2.878172 2.439436 3.775237 11.375942 15 C 4.932085 3.737508 3.277564 3.613906 11.001281 16 C 5.572775 4.240838 4.210744 4.032202 11.152840 17 C 6.167302 5.196794 5.145763 4.821185 11.389184 18 C 6.428447 5.860436 5.508014 5.077954 11.242606 19 C 5.632055 5.313739 4.699838 5.040465 11.474480 20 C 4.718766 4.221953 3.484202 4.549809 11.525534 21 C 5.785700 4.342541 3.762044 2.408835 9.953408 22 C 7.089238 5.399677 5.043877 1.299943 8.874827 23 C 9.190052 7.252020 7.174732 2.307192 7.768313 24 C 9.305662 7.567482 7.248441 1.377413 6.864476 25 C 10.635565 8.980048 8.574770 2.458902 5.389584 26 C 11.809501 10.034793 9.735416 3.740019 4.831800 27 C 13.046302 11.337767 10.970972 4.878488 3.509017 28 C 13.225433 11.689849 11.177902 5.072497 2.596077 29 C 12.197631 10.807778 10.191610 4.225044 3.510715 30 C 10.868230 9.433791 8.851360 2.839460 4.834405 31 C 14.588763 13.099154 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584421 16.196226 33 H 2.150754 3.226493 2.129907 7.328679 14.507682 34 H 5.889648 4.234802 4.478544 4.133282 11.245705 35 H 7.476227 6.945010 6.585436 5.462161 10.934908 36 H 6.035506 4.889719 4.040665 2.560896 9.709126 37 H 10.047587 8.027828 8.066936 3.350035 7.731957 38 H 11.843748 9.940957 9.778434 4.093750 5.635766 39 H 13.956276 12.175595 11.874131 5.844514 3.486047 40 H 12.523170 11.289839 10.572920 4.860284 3.488926 41 H 10.092448 8.809168 8.125890 2.464073 5.654173 42 H 3.931476 3.305228 2.068794 4.940715 12.119318 43 H 4.148918 2.782564 2.084950 5.094639 12.401769 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617670 1.516418 0.000000 15 C 4.669384 4.121859 2.677886 1.554084 0.000000 16 C 5.076658 5.054672 3.893787 2.587353 1.485037 17 C 5.804681 5.750670 4.986983 3.821155 2.457553 18 C 6.367296 5.878489 5.296793 4.361678 2.818461 19 C 5.790379 4.924677 4.472740 3.852773 2.412780 20 C 4.842349 3.857275 3.148129 2.661753 1.475209 21 C 5.490170 4.794198 2.596798 1.472554 1.574313 22 C 6.620573 6.175860 3.877934 2.617416 2.674254 23 C 8.505921 8.401525 6.079234 4.784841 4.870478 24 C 8.805467 8.377704 6.027458 4.829451 4.733785 25 C 10.207315 9.648568 7.302170 6.183553 5.979419 26 C 11.287307 10.867347 8.478222 7.327601 7.201173 27 C 12.581959 12.060369 9.681352 8.578765 8.381043 28 C 12.897486 12.167672 9.859686 8.845016 8.525959 29 C 11.973635 11.100823 8.876551 7.932142 7.531750 30 C 10.607203 9.795975 7.550097 6.561631 6.195927 31 C 14.298457 13.507457 11.221007 10.243214 9.889699 32 H 1.080210 3.134448 4.462126 4.884479 5.443161 33 H 3.150011 1.080287 2.876186 4.058931 4.419193 34 H 5.158960 5.481575 4.171698 2.768380 2.226662 35 H 7.438324 6.928359 6.317246 5.342629 3.791066 36 H 5.962894 4.893761 2.760785 2.185909 2.209894 37 H 9.275910 9.324070 7.023687 5.725012 5.841734 38 H 11.208086 10.977488 8.574777 7.378844 7.371361 39 H 13.433042 12.999618 10.596360 9.473781 9.322388 40 H 12.409212 11.385411 9.264878 8.416910 7.934619 41 H 9.933485 8.985711 6.839049 5.935681 5.484856 42 H 4.143982 2.665994 1.087397 2.175499 2.896542 43 H 3.893551 3.176321 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746064 2.359980 1.342005 0.000000 20 C 2.444958 2.738155 2.363421 1.328853 0.000000 21 C 2.636791 3.726958 4.044951 3.616465 2.649925 22 C 3.095911 4.133865 4.643431 4.573453 3.880563 23 C 4.720560 5.567105 6.300247 6.604444 6.139451 24 C 4.841450 5.576955 5.999929 6.180770 5.785547 25 C 6.105056 6.668316 6.902487 7.107727 6.857852 26 C 7.184174 7.737062 8.085331 8.398079 8.165695 27 C 8.393826 8.844583 9.059840 9.373573 9.231171 28 C 8.669915 9.021843 9.011139 9.236468 9.178258 29 C 7.809827 8.134498 7.976046 8.089116 8.044973 30 C 6.494102 6.916463 6.853580 6.941283 6.801742 31 C 10.038467 10.319820 10.226126 10.455873 10.464144 32 H 5.612713 6.269273 6.959914 6.533145 5.690498 33 H 5.522185 6.127749 6.006445 4.885326 3.868635 34 H 1.082889 2.109502 3.402441 3.828511 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381287 4.359025 3.684825 2.728063 37 H 5.538021 6.326386 7.149639 7.561291 7.141940 38 H 7.236427 7.864280 8.396395 8.771376 8.475775 39 H 9.260439 9.713280 10.000760 10.371214 10.228798 40 H 8.305119 8.541719 8.202186 8.234319 8.265167 41 H 5.936190 6.332445 6.118663 6.072617 5.934891 42 H 4.305811 5.242895 5.254454 4.231877 2.933977 43 H 4.676038 5.872258 6.281388 5.510301 4.188326 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540167 1.475033 0.000000 26 C 6.097038 4.721660 3.024828 2.507393 1.400824 27 C 7.281681 5.973543 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209434 4.268416 2.793508 29 C 6.486404 5.516676 4.953252 3.764002 2.421447 30 C 5.125052 4.130575 3.771794 2.484878 1.400292 31 C 8.829907 7.726985 6.623700 5.706800 4.231904 32 H 6.320219 7.339354 9.052710 9.475912 10.908691 33 H 4.999407 6.450244 8.783484 8.595315 9.769736 34 H 2.968771 3.076150 4.279147 4.701666 6.052653 35 H 4.842929 5.244570 6.653999 6.264938 6.981822 36 H 1.085542 2.129428 4.483871 3.906919 4.937877 37 H 4.931125 3.482382 1.080023 2.211395 2.944258 38 H 6.291939 4.839904 2.725371 2.734148 2.161375 39 H 8.227249 6.869132 5.071573 4.655329 3.406622 40 H 6.949357 6.155322 5.896416 4.634550 3.406265 41 H 4.466909 3.730108 4.035696 2.673466 2.145541 42 H 2.752521 4.145136 6.480887 6.199318 7.341430 43 H 3.077334 4.102060 6.081191 6.113106 7.381800 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407872 1.399768 0.000000 29 C 2.788555 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724330 32 H 11.926385 13.249436 13.639025 12.769217 11.391952 33 H 11.047031 12.169981 12.157117 11.016439 9.767261 34 H 6.985934 8.266507 8.714475 7.997230 6.665145 35 H 8.114323 8.972805 8.842755 7.825096 6.828485 36 H 6.256502 7.319972 7.303548 6.217652 4.927877 37 H 2.914787 4.248418 5.283676 5.309356 4.310944 38 H 1.084729 2.133974 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599634 9.713062 9.737729 8.653292 7.387247 43 H 8.470775 9.682923 9.934984 9.031869 7.721356 31 32 33 34 35 31 C 0.000000 32 H 15.054177 0.000000 33 H 13.448193 4.165531 0.000000 34 H 10.112839 5.561698 6.092768 0.000000 35 H 9.972557 8.003792 6.997642 4.185578 0.000000 36 H 8.622635 6.889621 4.865456 3.979352 5.083126 37 H 6.626408 9.743003 9.761307 4.968417 7.445102 38 H 4.587855 11.772498 11.255831 6.877710 8.490550 39 H 2.672165 14.060655 13.148298 9.052537 9.897629 40 H 2.673249 13.250262 11.202912 8.612509 7.985693 41 H 4.602988 10.766426 8.885847 6.258087 6.131455 42 H 11.045231 5.193492 2.568673 4.792611 6.215866 43 H 11.294521 4.798119 3.534779 4.763703 7.283344 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605920 2.255491 0.000000 39 H 8.319497 4.703001 2.462460 0.000000 40 H 6.540972 6.331148 4.957396 4.298186 0.000000 41 H 4.124297 4.781620 4.293615 4.957497 2.485961 42 H 2.492203 7.489581 8.827471 10.680048 8.921668 43 H 3.227041 6.963876 8.499364 10.550192 9.473334 41 42 43 41 H 0.000000 42 H 6.571532 0.000000 43 H 7.097861 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050305601 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000065 -0.000046 0.000031 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2773 1325. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3294 1788. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001547 -0.000000345 -0.000000128 2 9 -0.000000698 -0.000002030 0.000000378 3 9 -0.000001813 0.000001299 0.000000033 4 8 0.000000996 0.000000731 -0.000000122 5 1 0.000001146 0.000000917 -0.000000366 6 7 -0.000000586 0.000002586 -0.000000456 7 7 0.000000667 0.000001875 -0.000000334 8 7 -0.000000138 0.000002230 -0.000000405 9 7 0.000000238 -0.000000268 0.000000014 10 7 -0.000000224 -0.000002267 0.000000373 11 6 0.000000177 0.000001935 -0.000000334 12 6 -0.000000744 0.000002426 -0.000000177 13 6 -0.000000020 0.000001977 -0.000000425 14 6 0.000000360 0.000001334 -0.000000242 15 6 -0.000000601 0.000000224 -0.000000218 16 6 -0.000000208 -0.000000596 0.000000179 17 6 -0.000000858 -0.000001138 0.000000323 18 6 -0.000001735 -0.000001281 0.000000333 19 6 -0.000001793 -0.000000030 0.000000167 20 6 -0.000001557 0.000000518 0.000000082 21 6 -0.000000114 0.000000504 0.000000158 22 6 0.000000521 0.000000065 -0.000000152 23 6 0.000001607 -0.000000860 -0.000000006 24 6 0.000000765 -0.000000770 0.000000129 25 6 0.000000605 -0.000001077 0.000000163 26 6 0.000001328 -0.000001474 0.000000088 27 6 0.000001114 -0.000001759 0.000000254 28 6 0.000000169 -0.000001785 0.000000166 29 6 -0.000000528 -0.000001208 0.000000281 30 6 -0.000000308 -0.000000983 0.000000170 31 6 0.000000010 -0.000001996 0.000000401 32 1 0.000000625 0.000001887 -0.000000443 33 1 -0.000001375 0.000002863 -0.000000389 34 1 0.000000497 -0.000000750 0.000000074 35 1 -0.000002263 -0.000001522 0.000000558 36 1 -0.000000550 0.000001074 -0.000000163 37 1 0.000002150 -0.000001383 0.000000041 38 1 0.000001992 -0.000001722 0.000000112 39 1 0.000001597 -0.000002239 0.000000237 40 1 -0.000001166 -0.000001066 0.000000292 41 1 -0.000000774 -0.000000499 0.000000147 42 1 -0.000000622 0.000002214 -0.000000322 43 1 0.000000563 0.000002391 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002863 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 0.000000274 RMS 0.000000061 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 60 DE= 6.37D-11 DEPred=-2.47D-11 R=-2.58D+00 Trust test=-2.58D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00099 0.00239 0.00368 0.01054 0.01134 Eigenvalues --- 0.01323 0.01549 0.01598 0.01719 0.01800 Eigenvalues --- 0.01847 0.01890 0.01953 0.02054 0.02092 Eigenvalues --- 0.02111 0.02146 0.02154 0.02187 0.02198 Eigenvalues --- 0.02207 0.02219 0.02260 0.02393 0.02406 Eigenvalues --- 0.02509 0.02547 0.02557 0.02610 0.02664 Eigenvalues --- 0.03187 0.03412 0.04725 0.05397 0.05782 Eigenvalues --- 0.05931 0.06093 0.06543 0.07337 0.07581 Eigenvalues --- 0.08300 0.09122 0.09368 0.10641 0.12512 Eigenvalues --- 0.13186 0.14238 0.15807 0.15895 0.15997 Eigenvalues --- 0.15999 0.16005 0.16008 0.16066 0.16134 Eigenvalues --- 0.16610 0.17073 0.17816 0.20685 0.21523 Eigenvalues --- 0.21998 0.22208 0.22876 0.23029 0.23742 Eigenvalues --- 0.23810 0.24186 0.24362 0.24605 0.24986 Eigenvalues --- 0.25024 0.25489 0.26061 0.26790 0.28598 Eigenvalues --- 0.29625 0.29957 0.31050 0.31757 0.33042 Eigenvalues --- 0.33257 0.33617 0.34366 0.34659 0.34999 Eigenvalues --- 0.35101 0.35214 0.35273 0.35367 0.35402 Eigenvalues --- 0.35438 0.35549 0.35578 0.35701 0.35913 Eigenvalues --- 0.36054 0.36273 0.37102 0.40035 0.42143 Eigenvalues --- 0.42511 0.43896 0.45784 0.46180 0.46336 Eigenvalues --- 0.46988 0.47834 0.48296 0.49143 0.49541 Eigenvalues --- 0.50826 0.51432 0.52153 0.52849 0.53925 Eigenvalues --- 0.54911 0.55543 0.57096 0.58897 0.61013 Eigenvalues --- 0.64845 0.67626 1.29959 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-9.35259788D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40884 0.59116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29598 -0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 0.00000 0.00000 -0.00000 0.00000 2.45654 R14 2.60293 0.00000 -0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 -0.00000 -0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R18 2.86561 -0.00000 -0.00000 0.00000 -0.00000 2.86561 R19 2.05488 -0.00000 -0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 0.00000 -0.00000 0.00000 0.00000 2.06683 R21 2.93679 -0.00000 0.00000 0.00000 0.00000 2.93679 R22 2.78272 0.00000 -0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 -0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 -0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 0.00000 0.00000 0.00000 0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 -0.00000 0.00000 -0.00000 2.04636 R28 2.75239 0.00000 -0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 0.00000 0.00000 0.00000 0.00000 2.53602 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51117 -0.00000 0.00000 0.00000 0.00000 2.51117 R32 2.79208 -0.00000 -0.00000 -0.00000 -0.00000 2.79208 R33 2.05138 0.00000 0.00000 0.00000 0.00000 2.05138 R34 2.58512 -0.00000 -0.00000 -0.00000 -0.00000 2.58512 R35 2.04095 0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 -0.00000 -0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 -0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 -0.00000 -0.00000 0.00000 -0.00000 2.64518 R42 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R43 2.64318 -0.00000 -0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 -0.00000 0.00000 0.00000 2.71818 R45 2.62076 -0.00000 -0.00000 0.00000 -0.00000 2.62076 R46 2.04898 0.00000 -0.00000 0.00000 0.00000 2.04898 R47 2.04751 0.00000 0.00000 -0.00000 0.00000 2.04751 A1 1.55237 0.00000 0.00000 -0.00000 0.00000 1.55237 A2 1.87124 0.00000 0.00000 -0.00000 0.00000 1.87124 A3 1.79422 -0.00000 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-0.00131 D109 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14120 -0.00000 0.00000 -0.00000 0.00000 3.14120 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.790424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584638 5.330256 7.265213 2 9 0 -1.125422 7.963639 3.821215 3 9 0 3.877695 9.621056 3.833778 4 8 0 3.100398 5.639146 4.899516 5 1 0 3.273689 5.388920 3.970154 6 7 0 5.295559 7.402835 0.961020 7 7 0 4.412886 6.002099 2.487237 8 7 0 4.967170 7.072504 3.096492 9 7 0 2.037915 7.548862 8.475190 10 7 0 -0.336795 9.378615 15.477744 11 6 0 4.632040 6.248131 1.207811 12 6 0 5.484373 7.896152 2.171184 13 6 0 4.926706 7.188469 4.545415 14 6 0 3.519863 6.944325 5.056013 15 6 0 2.407634 8.020044 4.911255 16 6 0 1.048157 7.531969 4.566381 17 6 0 0.103974 8.391327 4.139981 18 6 0 0.340260 9.823145 4.264333 19 6 0 1.629369 10.190997 4.202185 20 6 0 2.656449 9.360462 4.347685 21 6 0 3.044770 7.597290 6.287410 22 6 0 2.261848 6.935268 7.351265 23 6 0 0.958179 5.544108 8.847038 24 6 0 1.299531 6.773127 9.341385 25 6 0 0.947521 7.316333 10.666805 26 6 0 0.338349 6.517523 11.643083 27 6 0 0.004327 7.043578 12.880737 28 6 0 0.282825 8.386622 13.160065 29 6 0 0.896400 9.193139 12.195984 30 6 0 1.225016 8.657216 10.959802 31 6 0 -0.060407 8.936579 14.444091 32 1 0 4.301045 5.570787 0.434184 33 1 0 5.970536 8.826998 2.424545 34 1 0 0.817724 6.479338 4.673702 35 1 0 -0.478057 10.458554 4.597188 36 1 0 3.667891 8.390619 6.688348 37 1 0 0.377312 4.763374 9.315543 38 1 0 0.129592 5.472160 11.442405 39 1 0 -0.466164 6.422517 13.634575 40 1 0 1.110372 10.232214 12.420020 41 1 0 1.700257 9.271551 10.204355 42 1 0 5.298532 8.173799 4.816160 43 1 0 5.571040 6.420353 4.982508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112754 0.000000 3 F 5.953472 5.270519 0.000000 4 O 2.826564 4.942020 4.194711 0.000000 5 H 3.703208 5.099367 4.277195 0.977934 0.000000 6 N 7.603248 7.051540 3.896611 4.841599 4.147132 7 N 5.592800 6.024947 3.898262 2.770099 1.967944 8 N 5.644039 6.199921 2.868041 2.964835 2.542758 9 N 2.567434 5.642538 5.405691 4.190625 5.146634 10 N 9.355575 11.768550 12.385583 11.734430 12.703460 11 C 6.842607 6.551428 4.340663 4.042953 3.195919 12 C 6.909478 6.812969 2.884601 4.268631 3.796002 13 C 4.692512 6.144397 2.743052 2.420989 2.510332 14 C 3.351250 4.913492 2.964252 1.379832 1.912845 15 C 3.667887 3.697818 2.425959 2.479664 2.925498 16 C 3.524067 2.337960 3.592670 2.811663 3.146607 17 C 4.618398 1.340128 3.980825 4.138835 4.369255 18 C 5.544349 2.408805 3.569267 5.052491 5.324838 19 C 5.745515 3.563024 2.348516 4.834206 5.081099 20 C 5.089529 4.065813 1.350353 3.788113 4.036913 21 C 2.868366 4.858686 3.287812 2.400765 3.209202 22 C 1.744156 4.999240 4.711384 2.897270 3.853171 23 C 1.714746 5.954362 7.090688 4.492334 5.400895 24 C 2.544338 6.145730 6.715011 4.925367 5.887567 25 C 3.990144 7.181797 7.783825 6.380397 7.346503 26 C 4.704103 8.087985 9.118341 7.340038 8.292394 27 C 6.080047 9.175936 10.173193 8.675136 9.634579 28 C 6.766488 9.453898 10.071075 9.150083 10.118594 29 C 6.301432 8.702655 8.888067 8.409930 9.369518 30 C 4.984774 7.547518 7.664588 7.025160 7.983357 31 C 8.200490 10.720372 11.338250 10.581242 11.550127 32 H 7.355249 6.829660 5.304823 4.624437 3.686682 33 H 7.409141 7.283454 2.645080 4.952330 4.634897 34 H 2.936746 2.589537 4.465343 2.442850 2.777725 35 H 6.137793 2.691805 4.500753 6.010278 6.337978 36 H 3.746803 5.601662 3.115536 3.330551 4.068681 37 H 2.445985 6.533571 8.117851 5.261508 6.111750 38 H 4.425633 8.115730 9.442078 7.187696 8.107207 39 H 6.779940 9.955487 11.187287 9.467592 10.414214 40 H 7.129246 9.169768 9.041855 9.034072 9.976856 41 H 4.917899 7.102083 6.741488 6.579977 7.511044 42 H 5.279829 6.503942 2.253532 3.356070 3.545598 43 H 4.721277 6.969429 3.798881 2.592537 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624843 6.143113 0.000000 10 N 15.695936 14.237753 13.665489 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192995 14.599597 13 C 3.609695 2.430552 1.454119 4.890617 12.329517 14 C 4.486903 2.878175 2.439436 3.775236 11.375942 15 C 4.932080 3.737513 3.277563 3.613909 11.001286 16 C 5.572766 4.240842 4.210741 4.032208 11.152849 17 C 6.167290 5.196797 5.145759 4.821194 11.389200 18 C 6.428434 5.860439 5.508009 5.077963 11.242624 19 C 5.632047 5.313744 4.699837 5.040472 11.474493 20 C 4.718761 4.221959 3.484202 4.549811 11.525539 21 C 5.785698 4.342544 3.762044 2.408835 9.953408 22 C 7.089235 5.399680 5.043877 1.299943 8.874827 23 C 9.190050 7.252022 7.174732 2.307192 7.768311 24 C 9.305659 7.567484 7.248440 1.377413 6.864476 25 C 10.635562 8.980050 8.574769 2.458903 5.389583 26 C 11.809495 10.034791 9.735409 3.740017 4.831800 27 C 13.046297 11.337765 10.970966 4.878487 3.509017 28 C 13.225431 11.689851 11.177901 5.072497 2.596077 29 C 12.197631 10.807783 10.191614 4.225046 3.510715 30 C 10.868231 9.433796 8.851365 2.839463 4.834405 31 C 14.588762 13.099156 12.550669 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196229 33 H 2.150754 3.226493 2.129907 7.328673 14.507677 34 H 5.889640 4.234805 4.478542 4.133287 11.245712 35 H 7.476214 6.945013 6.585432 5.462173 10.934932 36 H 6.035504 4.889722 4.040665 2.560895 9.709126 37 H 10.047585 8.027830 8.066937 3.350035 7.731954 38 H 11.843740 9.940950 9.778421 4.093746 5.635767 39 H 13.956270 12.175591 11.874122 5.844511 3.486047 40 H 12.523173 11.289847 10.572928 4.860287 3.488926 41 H 10.092450 8.809177 8.125900 2.464079 5.654173 42 H 3.931476 3.305228 2.068794 4.940715 12.119317 43 H 4.148919 2.782559 2.084950 5.094638 12.401767 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617667 1.516418 0.000000 15 C 4.669385 4.121852 2.677887 1.554084 0.000000 16 C 5.076656 5.054662 3.893786 2.587353 1.485037 17 C 5.804678 5.750657 4.986982 3.821155 2.457553 18 C 6.367293 5.878476 5.296793 4.361678 2.818460 19 C 5.790380 4.924666 4.472741 3.852774 2.412781 20 C 4.842352 3.857268 3.148129 2.661753 1.475209 21 C 5.490171 4.794194 2.596799 1.472554 1.574314 22 C 6.620573 6.175857 3.877934 2.617416 2.674255 23 C 8.505921 8.401522 6.079234 4.784841 4.870479 24 C 8.805467 8.377701 6.027457 4.829451 4.733787 25 C 10.207316 9.648564 7.302169 6.183552 5.979422 26 C 11.287305 10.867339 8.478212 7.327597 7.201181 27 C 12.581958 12.060362 9.681343 8.578762 8.381051 28 C 12.897487 12.167669 9.859685 8.845015 8.525963 29 C 11.973638 11.100824 8.876558 7.932144 7.531750 30 C 10.607206 9.795976 7.550105 6.561634 6.195925 31 C 14.298459 13.507455 11.221006 10.243214 9.889703 32 H 1.080210 3.134448 4.462126 4.884481 5.443164 33 H 3.150011 1.080287 2.876186 4.058926 4.419182 34 H 5.158959 5.481567 4.171697 2.768380 2.226661 35 H 7.438321 6.928345 6.317246 5.342629 3.791066 36 H 5.962895 4.893759 2.760786 2.185909 2.209894 37 H 9.275911 9.324068 7.023688 5.725013 5.841734 38 H 11.208081 10.977476 8.574759 7.378836 7.371371 39 H 13.433039 12.999609 10.596346 9.473775 9.322398 40 H 12.409217 11.385416 9.264890 8.416915 7.934616 41 H 9.933490 8.985717 6.839065 5.935687 5.484848 42 H 4.143982 2.665994 1.087397 2.175499 2.896545 43 H 3.893548 3.176324 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726959 4.044953 3.616467 2.649925 22 C 3.095913 4.133869 4.643434 4.573456 3.880563 23 C 4.720563 5.567110 6.300251 6.604448 6.139451 24 C 4.841456 5.576964 5.999938 6.180776 5.785548 25 C 6.105064 6.668329 6.902500 7.107736 6.857854 26 C 7.184194 7.737093 8.085362 8.398101 8.165703 27 C 8.393845 8.844613 9.059871 9.373594 9.231180 28 C 8.669923 9.021858 9.011156 9.236479 9.178261 29 C 7.809825 8.134496 7.976044 8.089115 8.044971 30 C 6.494097 6.916458 6.853574 6.941279 6.801738 31 C 10.038477 10.319836 10.226143 10.455885 10.464148 32 H 5.612714 6.269273 6.959915 6.533148 5.690503 33 H 5.522171 6.127731 6.006425 4.885308 3.868621 34 H 1.082889 2.109502 3.402440 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381288 4.359026 3.684825 2.728060 37 H 5.538022 6.326389 7.149641 7.561294 7.141939 38 H 7.236456 7.864324 8.396438 8.771405 8.475786 39 H 9.260464 9.713320 10.000801 10.371242 10.228810 40 H 8.305109 8.541706 8.202172 8.234310 8.265161 41 H 5.936172 6.332420 6.118636 6.072598 5.934879 42 H 4.305812 5.242897 5.254456 4.231880 2.933980 43 H 4.676037 5.872257 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097035 4.721658 3.024829 2.507393 1.400824 27 C 7.281679 5.973541 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209432 4.268415 2.793507 29 C 6.486407 5.516678 4.953250 3.764002 2.421446 30 C 5.125055 4.130577 3.771792 2.484877 1.400292 31 C 8.829908 7.726985 6.623698 5.706800 4.231904 32 H 6.320221 7.339356 9.052711 9.475914 10.908693 33 H 4.999401 6.450239 8.783479 8.595309 9.769730 34 H 2.968771 3.076152 4.279149 4.701672 6.052660 35 H 4.842932 5.244575 6.654005 6.264950 6.981839 36 H 1.085542 2.129428 4.483872 3.906919 4.937876 37 H 4.931126 3.482382 1.080023 2.211394 2.944257 38 H 6.291933 4.839900 2.725374 2.734147 2.161375 39 H 8.227246 6.869130 5.071574 4.655329 3.406622 40 H 6.949361 6.155325 5.896413 4.634550 3.406265 41 H 4.466915 3.730111 4.035693 2.673466 2.145541 42 H 2.752522 4.145137 6.480888 6.199318 7.341429 43 H 3.077335 4.102061 6.081191 6.113105 7.381798 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724329 32 H 11.926386 13.249438 13.639027 12.769220 11.391955 33 H 11.047019 12.169971 12.157112 11.016439 9.767261 34 H 6.985952 8.266524 8.714482 7.997227 6.665140 35 H 8.114363 8.972845 8.842777 7.825095 6.828479 36 H 6.256495 7.319966 7.303548 6.217657 4.927883 37 H 2.914790 4.248419 5.283673 5.309352 4.310939 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599624 9.713053 9.737728 8.653301 7.387256 43 H 8.470759 9.682909 9.934982 9.031879 7.721368 31 32 33 34 35 31 C 0.000000 32 H 15.054180 0.000000 33 H 13.448188 4.165531 0.000000 34 H 10.112846 5.561700 6.092757 0.000000 35 H 9.972580 8.003792 6.997621 4.185578 0.000000 36 H 8.622635 6.889623 4.865451 3.979353 5.083129 37 H 6.626405 9.743005 9.761303 4.968419 7.445106 38 H 4.587856 11.772497 11.255815 6.877738 8.490605 39 H 2.672165 14.060656 13.148285 9.052560 9.897682 40 H 2.673249 13.250266 11.202916 8.612500 7.985677 41 H 4.602988 10.766430 8.885852 6.258071 6.131424 42 H 11.045230 5.193493 2.568673 4.792612 6.215869 43 H 11.294519 4.798115 3.534785 4.763702 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605909 2.255501 0.000000 39 H 8.319489 4.703004 2.462461 0.000000 40 H 6.540981 6.331142 4.957396 4.298186 0.000000 41 H 4.124311 4.781614 4.293615 4.957497 2.485961 42 H 2.492205 7.489582 8.827452 10.680034 8.921683 43 H 3.227044 6.963877 8.499336 10.550171 9.473353 41 42 43 41 H 0.000000 42 H 6.571551 0.000000 43 H 7.097886 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256889 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049064543 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000034 0.000025 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2129. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3009 1781. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2345 1523. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001572 -0.000000376 -0.000000051 2 9 -0.000000572 -0.000001990 0.000000422 3 9 -0.000001680 0.000001361 -0.000000072 4 8 0.000001052 0.000000763 -0.000000209 5 1 0.000001133 0.000000950 -0.000000299 6 7 -0.000000554 0.000002507 -0.000000377 7 7 0.000000510 0.000001817 -0.000000385 8 7 -0.000000086 0.000002128 -0.000000378 9 7 0.000000238 -0.000000151 -0.000000112 10 7 -0.000000215 -0.000002260 0.000000388 11 6 0.000000229 0.000002038 -0.000000346 12 6 -0.000000720 0.000002547 -0.000000371 13 6 -0.000000028 0.000001999 -0.000000335 14 6 0.000000263 0.000001088 -0.000000176 15 6 -0.000000524 0.000000196 -0.000000012 16 6 -0.000000295 -0.000000569 0.000000083 17 6 -0.000000869 -0.000001100 0.000000284 18 6 -0.000001839 -0.000001152 0.000000394 19 6 -0.000002165 -0.000000050 0.000000208 20 6 -0.000001418 0.000000459 0.000000111 21 6 -0.000000091 0.000000605 -0.000000033 22 6 0.000000503 0.000000056 -0.000000054 23 6 0.000001586 -0.000001024 -0.000000034 24 6 0.000000822 -0.000000780 0.000000007 25 6 0.000000616 -0.000001057 0.000000140 26 6 0.000001172 -0.000001577 0.000000266 27 6 0.000001067 -0.000001594 0.000000270 28 6 0.000000162 -0.000001659 0.000000350 29 6 -0.000000555 -0.000001346 0.000000479 30 6 -0.000000207 -0.000000793 0.000000257 31 6 0.000000063 -0.000002147 0.000000038 32 1 0.000000597 0.000001886 -0.000000394 33 1 -0.000001331 0.000002854 -0.000000358 34 1 0.000000498 -0.000000753 0.000000079 35 1 -0.000002146 -0.000001621 0.000000497 36 1 -0.000000567 0.000001030 -0.000000143 37 1 0.000002172 -0.000001371 0.000000030 38 1 0.000001915 -0.000001688 0.000000056 39 1 0.000001545 -0.000002205 0.000000150 40 1 -0.000001098 -0.000001139 0.000000276 41 1 -0.000000698 -0.000000546 0.000000153 42 1 -0.000000621 0.000002253 -0.000000323 43 1 0.000000560 0.000002413 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002854 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 0.000000373 RMS 0.000000057 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 61 DE= -3.05D-11 DEPred=-3.79D-11 R= 8.04D-01 Trust test= 8.04D-01 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00209 0.00224 0.00361 0.01066 0.01106 Eigenvalues --- 0.01300 0.01561 0.01602 0.01699 0.01799 Eigenvalues --- 0.01849 0.01889 0.01952 0.02047 0.02091 Eigenvalues --- 0.02110 0.02146 0.02155 0.02189 0.02198 Eigenvalues --- 0.02207 0.02218 0.02263 0.02394 0.02415 Eigenvalues --- 0.02509 0.02538 0.02556 0.02608 0.02665 Eigenvalues --- 0.03195 0.03357 0.04779 0.05345 0.05752 Eigenvalues --- 0.05928 0.05975 0.06527 0.07323 0.07496 Eigenvalues --- 0.08266 0.09087 0.09331 0.10264 0.12368 Eigenvalues --- 0.13136 0.13952 0.15795 0.15888 0.15992 Eigenvalues --- 0.15999 0.16004 0.16009 0.16059 0.16125 Eigenvalues --- 0.16608 0.16976 0.17801 0.20686 0.21368 Eigenvalues --- 0.21990 0.22189 0.22867 0.23013 0.23736 Eigenvalues --- 0.23798 0.24203 0.24359 0.24594 0.24980 Eigenvalues --- 0.24997 0.25449 0.26028 0.26716 0.28498 Eigenvalues --- 0.29451 0.29936 0.30855 0.31466 0.33003 Eigenvalues --- 0.33237 0.33576 0.34356 0.34664 0.34981 Eigenvalues --- 0.35102 0.35215 0.35271 0.35370 0.35401 Eigenvalues --- 0.35439 0.35550 0.35573 0.35702 0.35912 Eigenvalues --- 0.36048 0.36257 0.37053 0.40080 0.42198 Eigenvalues --- 0.42509 0.43688 0.45775 0.46044 0.46299 Eigenvalues --- 0.46957 0.47828 0.48246 0.49002 0.49515 Eigenvalues --- 0.50819 0.51156 0.52036 0.52840 0.53854 Eigenvalues --- 0.54877 0.55513 0.57041 0.58914 0.60923 Eigenvalues --- 0.64834 0.67607 1.29929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-5.81657873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.08906076D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 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0.00000 0.00000 2.09585 A7 2.27656 -0.00000 0.00000 -0.00000 -0.00000 2.27655 A8 1.95004 0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 -0.00000 -0.00000 2.00036 A10 2.15819 -0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 -0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 -0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97810 -0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 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-0.00597 D96 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12777 0.00000 0.00000 0.00001 0.00001 3.12778 D100 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D103 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 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 0.000034 0.000004 NO Predicted change in Energy=-2.513626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584675 5.330241 7.265225 2 9 0 -1.125430 7.963613 3.821249 3 9 0 3.877677 9.621055 3.833761 4 8 0 3.100414 5.639143 4.899516 5 1 0 3.273695 5.388922 3.970152 6 7 0 5.295558 7.402846 0.961011 7 7 0 4.412870 6.002118 2.487227 8 7 0 4.967168 7.072515 3.096484 9 7 0 2.037922 7.548859 8.475190 10 7 0 -0.336820 9.378633 15.477726 11 6 0 4.632025 6.248150 1.207802 12 6 0 5.484380 7.896159 2.171176 13 6 0 4.926709 7.188478 4.545407 14 6 0 3.519870 6.944325 5.056011 15 6 0 2.407636 8.020037 4.911260 16 6 0 1.048158 7.531954 4.566395 17 6 0 0.103966 8.391308 4.140005 18 6 0 0.340245 9.823127 4.264357 19 6 0 1.629352 10.190984 4.202197 20 6 0 2.656439 9.360456 4.347686 21 6 0 3.044780 7.597287 6.287411 22 6 0 2.261865 6.935262 7.351269 23 6 0 0.958210 5.544095 8.847048 24 6 0 1.299545 6.773122 9.341388 25 6 0 0.947525 7.316333 10.666803 26 6 0 0.338298 6.517541 11.643062 27 6 0 0.004269 7.043601 12.880712 28 6 0 0.282814 8.386631 13.160055 29 6 0 0.896443 9.193131 12.195994 30 6 0 1.225065 8.657203 10.959815 31 6 0 -0.060426 8.936594 14.444077 32 1 0 4.301021 5.570811 0.434173 33 1 0 5.970554 8.826998 2.424539 34 1 0 0.817732 6.479322 4.673717 35 1 0 -0.478072 10.458531 4.597220 36 1 0 3.667900 8.390619 6.688346 37 1 0 0.377355 4.763355 9.315556 38 1 0 0.129499 5.472188 11.442371 39 1 0 -0.466265 6.422554 13.634534 40 1 0 1.110451 10.232195 12.420041 41 1 0 1.700347 9.271525 10.204384 42 1 0 5.298529 8.173811 4.816151 43 1 0 5.571052 6.420368 4.982497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112758 0.000000 3 F 5.953477 5.270517 0.000000 4 O 2.826564 4.942022 4.194711 0.000000 5 H 3.703207 5.099363 4.277189 0.977934 0.000000 6 N 7.603253 7.051560 3.896604 4.841604 4.147138 7 N 5.592796 6.024935 3.898242 2.770096 1.967942 8 N 5.644039 6.199926 2.868034 2.964836 2.542761 9 N 2.567434 5.642516 5.405696 4.190626 5.146633 10 N 9.355576 11.768503 12.385584 11.734432 12.703460 11 C 6.842608 6.551428 4.340644 4.042955 3.195921 12 C 6.909483 6.812993 2.884605 4.268636 3.796008 13 C 4.692510 6.144399 2.743053 2.420990 2.510335 14 C 3.351249 4.913492 2.964255 1.379832 1.912844 15 C 3.667890 3.697819 2.425960 2.479665 2.925493 16 C 3.524071 2.337960 3.592669 2.811665 3.146602 17 C 4.618401 1.340128 3.980823 4.138837 4.369251 18 C 5.544352 2.408805 3.569267 5.052493 5.324834 19 C 5.745516 3.563022 2.348516 4.834205 5.081093 20 C 5.089533 4.065813 1.350353 3.788114 4.036907 21 C 2.868366 4.858683 3.287818 2.400766 3.209201 22 C 1.744156 4.999232 4.711390 2.897271 3.853170 23 C 1.714746 5.954350 7.090693 4.492335 5.400894 24 C 2.544338 6.145706 6.715016 4.925369 5.887568 25 C 3.990144 7.181764 7.783829 6.380399 7.346504 26 C 4.704104 8.087916 9.118343 7.340046 8.292399 27 C 6.080048 9.175867 10.173194 8.675143 9.634583 28 C 6.766490 9.453857 10.071077 9.150085 10.118594 29 C 6.301433 8.702646 8.888071 8.409929 9.369515 30 C 4.984776 7.547518 7.664594 7.025158 7.983354 31 C 8.200491 10.720327 11.338251 10.581244 11.550127 32 H 7.355248 6.829652 5.304799 4.624437 3.686682 33 H 7.409149 7.283490 2.645103 4.952337 4.634905 34 H 2.936750 2.589537 4.465341 2.442851 2.777720 35 H 6.137795 2.691806 4.500753 6.010279 6.337973 36 H 3.746802 5.601660 3.115548 3.330552 4.068681 37 H 2.445985 6.533562 8.117856 5.261508 6.111748 38 H 4.425634 8.115637 9.442080 7.187709 8.107217 39 H 6.779941 9.955397 11.187287 9.467601 10.414220 40 H 7.129247 9.169780 9.041860 9.034067 9.976851 41 H 4.917901 7.102117 6.741496 6.579970 7.511037 42 H 5.279826 6.503942 2.253536 3.356070 3.545600 43 H 4.721273 6.969431 3.798883 2.592537 2.714143 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191239 6.624839 6.143115 0.000000 10 N 15.695937 14.237749 13.665491 7.617282 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431141 12 C 1.320421 2.198957 1.342420 7.193002 14.599602 13 C 3.609695 2.430553 1.454119 4.890620 12.329523 14 C 4.486907 2.878168 2.439436 3.775237 11.375943 15 C 4.932087 3.737499 3.277562 3.613903 11.001274 16 C 5.572779 4.240828 4.210743 4.032195 11.152827 17 C 6.167307 5.196783 5.145763 4.821176 11.389163 18 C 6.428450 5.860424 5.508012 5.077944 11.242582 19 C 5.632056 5.313727 4.699836 5.040458 11.474463 20 C 4.718765 4.221942 3.484200 4.549806 11.525525 21 C 5.785701 4.342538 3.762044 2.408835 9.953407 22 C 7.089240 5.399674 5.043877 1.299943 8.874826 23 C 9.190055 7.252019 7.174733 2.307192 7.768313 24 C 9.305664 7.567480 7.248442 1.377414 6.864476 25 C 10.635566 8.980047 8.574771 2.458903 5.389583 26 C 11.809504 10.034795 9.735421 3.740020 4.831799 27 C 13.046305 11.337768 10.970976 4.878489 3.509017 28 C 13.225434 11.689847 11.177904 5.072497 2.596077 29 C 12.197629 10.807774 10.191609 4.225043 3.510715 30 C 10.868229 9.433786 8.851358 2.839459 4.834405 31 C 14.588763 13.099152 12.550671 6.477382 1.157680 32 H 2.150120 2.100849 3.128381 8.584418 16.196221 33 H 2.150754 3.226493 2.129907 7.328684 14.507687 34 H 5.889652 4.234794 4.478544 4.133276 11.245693 35 H 7.476230 6.944998 6.585434 5.462149 10.934878 36 H 6.035506 4.889716 4.040665 2.560897 9.709127 37 H 10.047590 8.027826 8.066937 3.350035 7.731959 38 H 11.843754 9.940961 9.778442 4.093753 5.635766 39 H 13.956280 12.175598 11.874138 5.844515 3.486047 40 H 12.523166 11.289833 10.572916 4.860282 3.488925 41 H 10.092444 8.809161 8.125885 2.464071 5.654172 42 H 3.931475 3.305227 2.068794 4.940717 12.119321 43 H 4.148917 2.782569 2.084951 5.094644 12.401779 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617673 1.516418 0.000000 15 C 4.669378 4.121863 2.677886 1.554084 0.000000 16 C 5.076653 5.054679 3.893787 2.587353 1.485037 17 C 5.804676 5.750679 4.986983 3.821155 2.457553 18 C 6.367289 5.878497 5.296793 4.361678 2.818461 19 C 5.790370 4.924683 4.472740 3.852772 2.412780 20 C 4.842341 3.857280 3.148128 2.661753 1.475209 21 C 5.490168 4.794200 2.596798 1.472554 1.574313 22 C 6.620572 6.175863 3.877934 2.617416 2.674253 23 C 8.505921 8.401528 6.079235 4.784841 4.870477 24 C 8.805466 8.377707 6.027460 4.829452 4.733782 25 C 10.207314 9.648571 7.302174 6.183554 5.979415 26 C 11.287308 10.867353 8.478230 7.327604 7.201167 27 C 12.581960 12.060374 9.681359 8.578768 8.381036 28 C 12.897484 12.167674 9.859690 8.845016 8.525953 29 C 11.973632 11.100823 8.876551 7.932141 7.531746 30 C 10.607200 9.795975 7.550096 6.561630 6.195924 31 C 14.298455 13.507459 11.221011 10.243214 9.889692 32 H 1.080210 3.134448 4.462127 4.884477 5.443153 33 H 3.150011 1.080287 2.876185 4.058935 4.419203 34 H 5.158957 5.481582 4.171698 2.768380 2.226662 35 H 7.438317 6.928367 6.317246 5.342628 3.791066 36 H 5.962892 4.893763 2.760785 2.185909 2.209894 37 H 9.275911 9.324073 7.023687 5.725012 5.841733 38 H 11.208090 10.977497 8.574789 7.378848 7.371354 39 H 13.433044 12.999625 10.596370 9.473784 9.322380 40 H 12.409207 11.385409 9.264875 8.416907 7.934616 41 H 9.933480 8.985708 6.839044 5.935677 5.484856 42 H 4.143981 2.665993 1.087397 2.175499 2.896542 43 H 3.893553 3.176318 1.093718 2.118320 3.545591 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746064 2.359980 1.342005 0.000000 20 C 2.444958 2.738155 2.363421 1.328853 0.000000 21 C 2.636790 3.726957 4.044950 3.616464 2.649926 22 C 3.095908 4.133862 4.643427 4.573451 3.880563 23 C 4.720557 5.567100 6.300242 6.604441 6.139450 24 C 4.841444 5.576945 5.999919 6.180763 5.785544 25 C 6.105047 6.668302 6.902472 7.107717 6.857847 26 C 7.184160 7.737039 8.085307 8.398064 8.165688 27 C 8.393811 8.844559 9.059814 9.373555 9.231163 28 C 8.669903 9.021824 9.011119 9.236453 9.178251 29 C 7.809821 8.134488 7.976034 8.089107 8.044969 30 C 6.494098 6.916457 6.853572 6.941278 6.801739 31 C 10.038455 10.319800 10.226103 10.455857 10.464135 32 H 5.612704 6.269263 6.959902 6.533132 5.690487 33 H 5.522198 6.127765 6.006462 4.885342 3.868647 34 H 1.082889 2.109502 3.402441 3.828511 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381286 4.359024 3.684824 2.728063 37 H 5.538019 6.326383 7.149636 7.561290 7.141940 38 H 7.236410 7.864252 8.396367 8.771358 8.475766 39 H 9.260421 9.713251 10.000729 10.371194 10.228788 40 H 8.305115 8.541714 8.202179 8.234313 8.265164 41 H 5.936192 6.332448 6.118665 6.072618 5.934891 42 H 4.305811 5.242896 5.254455 4.231877 2.933978 43 H 4.676038 5.872259 6.281388 5.510300 4.188326 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540167 1.475033 0.000000 26 C 6.097040 4.721662 3.024828 2.507393 1.400824 27 C 7.281682 5.973543 4.407831 3.778587 2.421881 28 C 7.448809 6.305959 5.209434 4.268416 2.793508 29 C 6.486403 5.516676 4.953253 3.764002 2.421447 30 C 5.125051 4.130574 3.771795 2.484878 1.400292 31 C 8.829906 7.726985 6.623700 5.706800 4.231904 32 H 6.320216 7.339352 9.052709 9.475910 10.908689 33 H 4.999412 6.450249 8.783488 8.595320 9.769741 34 H 2.968770 3.076148 4.279144 4.701660 6.052645 35 H 4.842927 5.244565 6.653993 6.264925 6.981803 36 H 1.085542 2.129428 4.483872 3.906920 4.937878 37 H 4.931125 3.482382 1.080023 2.211395 2.944259 38 H 6.291942 4.839906 2.725370 2.734149 2.161376 39 H 8.227251 6.869133 5.071572 4.655329 3.406622 40 H 6.949354 6.155321 5.896418 4.634550 3.406265 41 H 4.466906 3.730106 4.035698 2.673466 2.145541 42 H 2.752520 4.145136 6.480887 6.199320 7.341432 43 H 3.077335 4.102062 6.081193 6.113111 7.381807 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789964 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438396 2.456682 3.724329 32 H 11.926385 13.249434 13.639021 12.769212 11.391947 33 H 11.047039 12.169988 12.157122 11.016442 9.767263 34 H 6.985921 8.266493 8.714465 7.997225 6.665142 35 H 8.114293 8.972772 8.842729 7.825081 6.828475 36 H 6.256506 7.319975 7.303549 6.217650 4.927875 37 H 2.914786 4.248418 5.283677 5.309359 4.310946 38 H 1.084729 2.133974 3.386432 3.873185 3.402565 39 H 2.149955 1.084135 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599641 9.713069 9.737732 8.653292 7.387245 43 H 8.470789 9.682938 9.934994 9.031872 7.721357 31 32 33 34 35 31 C 0.000000 32 H 15.054172 0.000000 33 H 13.448198 4.165531 0.000000 34 H 10.112828 5.561692 6.092779 0.000000 35 H 9.972528 8.003780 6.997658 4.185578 0.000000 36 H 8.622636 6.889618 4.865460 3.979352 5.083124 37 H 6.626409 9.743003 9.761311 4.968415 7.445098 38 H 4.587855 11.772500 11.255842 6.877693 8.490515 39 H 2.672164 14.060654 13.148307 9.052520 9.897590 40 H 2.673248 13.250255 11.202912 8.612507 7.985685 41 H 4.602988 10.766420 8.885846 6.258089 6.131458 42 H 11.045234 5.193492 2.568672 4.792611 6.215866 43 H 11.294531 4.798122 3.534773 4.763703 7.283344 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605927 2.255487 0.000000 39 H 8.319503 4.703000 2.462459 0.000000 40 H 6.540969 6.331151 4.957396 4.298185 0.000000 41 H 4.124291 4.781623 4.293615 4.957497 2.485961 42 H 2.492203 7.489580 8.827482 10.680058 8.921664 43 H 3.227042 6.963877 8.499384 10.550211 9.473333 41 42 43 41 H 0.000000 42 H 6.571525 0.000000 43 H 7.097855 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256896 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7054569368 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000060 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2852 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2135. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3230 3106. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001512 -0.000000366 -0.000000140 2 9 -0.000000714 -0.000002025 0.000000372 3 9 -0.000001778 0.000001301 0.000000024 4 8 0.000000976 0.000000742 -0.000000142 5 1 0.000001165 0.000000907 -0.000000354 6 7 -0.000000577 0.000002547 -0.000000450 7 7 0.000000667 0.000001824 -0.000000347 8 7 -0.000000099 0.000002201 -0.000000358 9 7 0.000000222 -0.000000250 0.000000104 10 7 -0.000000225 -0.000002257 0.000000410 11 6 0.000000194 0.000001984 -0.000000333 12 6 -0.000000805 0.000002490 -0.000000260 13 6 -0.000000035 0.000001977 -0.000000415 14 6 0.000000368 0.000001335 -0.000000228 15 6 -0.000000649 0.000000238 -0.000000217 16 6 -0.000000146 -0.000000605 0.000000199 17 6 -0.000000839 -0.000001150 0.000000318 18 6 -0.000001771 -0.000001249 0.000000338 19 6 -0.000001809 0.000000001 0.000000162 20 6 -0.000001551 0.000000451 0.000000115 21 6 -0.000000090 0.000000521 0.000000092 22 6 0.000000523 0.000000040 -0.000000138 23 6 0.000001605 -0.000000861 0.000000015 24 6 0.000000782 -0.000000743 0.000000109 25 6 0.000000603 -0.000001093 0.000000136 26 6 0.000001342 -0.000001517 0.000000045 27 6 0.000001091 -0.000001922 0.000000204 28 6 0.000000168 -0.000001731 0.000000223 29 6 -0.000000460 -0.000001145 0.000000152 30 6 -0.000000298 -0.000000968 0.000000134 31 6 -0.000000026 -0.000001954 0.000000490 32 1 0.000000631 0.000001891 -0.000000418 33 1 -0.000001367 0.000002863 -0.000000383 34 1 0.000000490 -0.000000731 0.000000075 35 1 -0.000002259 -0.000001533 0.000000543 36 1 -0.000000562 0.000001061 -0.000000162 37 1 0.000002160 -0.000001367 0.000000030 38 1 0.000001996 -0.000001695 0.000000118 39 1 0.000001586 -0.000002258 0.000000262 40 1 -0.000001163 -0.000001043 0.000000296 41 1 -0.000000789 -0.000000513 0.000000168 42 1 -0.000000615 0.000002209 -0.000000324 43 1 0.000000546 0.000002394 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002863 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 0.000000304 RMS 0.000000065 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 62 DE= 9.09D-12 DEPred=-2.51D-11 R=-3.62D-01 Trust test=-3.62D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00106 0.00238 0.00374 0.01052 0.01141 Eigenvalues --- 0.01324 0.01557 0.01599 0.01721 0.01800 Eigenvalues --- 0.01848 0.01890 0.01956 0.02056 0.02092 Eigenvalues --- 0.02112 0.02146 0.02154 0.02187 0.02198 Eigenvalues --- 0.02208 0.02219 0.02264 0.02391 0.02408 Eigenvalues --- 0.02509 0.02553 0.02558 0.02613 0.02674 Eigenvalues --- 0.03199 0.03420 0.04724 0.05392 0.05785 Eigenvalues --- 0.05927 0.06079 0.06567 0.07325 0.07564 Eigenvalues --- 0.08300 0.09125 0.09351 0.10676 0.12505 Eigenvalues --- 0.13179 0.14306 0.15809 0.15895 0.15998 Eigenvalues --- 0.15999 0.16005 0.16009 0.16061 0.16139 Eigenvalues --- 0.16594 0.17098 0.17823 0.20685 0.21536 Eigenvalues --- 0.21997 0.22209 0.22878 0.23015 0.23743 Eigenvalues --- 0.23815 0.24197 0.24362 0.24602 0.24985 Eigenvalues --- 0.25035 0.25514 0.26074 0.26783 0.28590 Eigenvalues --- 0.29587 0.29943 0.31031 0.31717 0.33040 Eigenvalues --- 0.33248 0.33626 0.34360 0.34660 0.35001 Eigenvalues --- 0.35108 0.35217 0.35273 0.35375 0.35401 Eigenvalues --- 0.35439 0.35549 0.35579 0.35701 0.35913 Eigenvalues --- 0.36046 0.36260 0.37098 0.40081 0.42203 Eigenvalues --- 0.42509 0.43862 0.45782 0.46119 0.46338 Eigenvalues --- 0.46976 0.47836 0.48294 0.49102 0.49491 Eigenvalues --- 0.50841 0.51502 0.52071 0.52876 0.53936 Eigenvalues --- 0.54946 0.55545 0.57110 0.58913 0.61003 Eigenvalues --- 0.64826 0.67662 1.29938 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.08197496D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40440 0.59560 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 -0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 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-0.00000 -0.00131 D109 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.912144D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584655 5.330249 7.265219 2 9 0 -1.125424 7.963628 3.821229 3 9 0 3.877690 9.621055 3.833775 4 8 0 3.100405 5.639144 4.899516 5 1 0 3.273691 5.388920 3.970153 6 7 0 5.295555 7.402843 0.961015 7 7 0 4.412877 6.002108 2.487231 8 7 0 4.967168 7.072509 3.096488 9 7 0 2.037920 7.548860 8.475191 10 7 0 -0.336810 9.378625 15.477734 11 6 0 4.632029 6.248142 1.207806 12 6 0 5.484374 7.896156 2.171180 13 6 0 4.926708 7.188471 4.545411 14 6 0 3.519867 6.944324 5.056012 15 6 0 2.407636 8.020040 4.911258 16 6 0 1.048159 7.531962 4.566388 17 6 0 0.103972 8.391319 4.139991 18 6 0 0.340256 9.823137 4.264343 19 6 0 1.629364 10.190991 4.202191 20 6 0 2.656446 9.360459 4.347687 21 6 0 3.044776 7.597288 6.287411 22 6 0 2.261857 6.935264 7.351267 23 6 0 0.958194 5.544102 8.847043 24 6 0 1.299538 6.773124 9.341387 25 6 0 0.947524 7.316333 10.666804 26 6 0 0.338329 6.517531 11.643075 27 6 0 0.004303 7.043588 12.880727 28 6 0 0.282819 8.386627 13.160060 29 6 0 0.896416 9.193137 12.195987 30 6 0 1.225036 8.657211 10.959807 31 6 0 -0.060418 8.936587 14.444084 32 1 0 4.301029 5.570801 0.434178 33 1 0 5.970543 8.826998 2.424543 34 1 0 0.817728 6.479331 4.673710 35 1 0 -0.478062 10.458544 4.597200 36 1 0 3.667897 8.390618 6.688348 37 1 0 0.377332 4.763365 9.315550 38 1 0 0.129555 5.472171 11.442392 39 1 0 -0.466207 6.422533 13.634558 40 1 0 1.110402 10.232207 12.420027 41 1 0 1.700294 9.271540 10.204367 42 1 0 5.298533 8.173801 4.816157 43 1 0 5.571046 6.420356 4.982501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112757 0.000000 3 F 5.953473 5.270519 0.000000 4 O 2.826564 4.942020 4.194711 0.000000 5 H 3.703207 5.099364 4.277193 0.977934 0.000000 6 N 7.603250 7.051544 3.896608 4.841602 4.147135 7 N 5.592799 6.024938 3.898254 2.770098 1.967943 8 N 5.644039 6.199921 2.868038 2.964836 2.542760 9 N 2.567434 5.642529 5.405691 4.190625 5.146633 10 N 9.355575 11.768527 12.385579 11.734431 12.703459 11 C 6.842607 6.551423 4.340655 4.042954 3.195920 12 C 6.909480 6.812977 2.884603 4.268633 3.796005 13 C 4.692511 6.144397 2.743052 2.420989 2.510333 14 C 3.351250 4.913492 2.964253 1.379832 1.912845 15 C 3.667889 3.697818 2.425959 2.479665 2.925495 16 C 3.524069 2.337960 3.592670 2.811663 3.146604 17 C 4.618400 1.340128 3.980825 4.138835 4.369251 18 C 5.544351 2.408805 3.569267 5.052491 5.324835 19 C 5.745516 3.563023 2.348516 4.834205 5.081096 20 C 5.089531 4.065813 1.350353 3.788113 4.036910 21 C 2.868366 4.858686 3.287813 2.400765 3.209201 22 C 1.744156 4.999237 4.711385 2.897270 3.853170 23 C 1.714746 5.954358 7.090689 4.492335 5.400895 24 C 2.544338 6.145720 6.715011 4.925368 5.887567 25 C 3.990144 7.181783 7.783824 6.380398 7.346503 26 C 4.704103 8.087956 9.118339 7.340042 8.292396 27 C 6.080047 9.175906 10.173191 8.675139 9.634581 28 C 6.766489 9.453879 10.071073 9.150084 10.118594 29 C 6.301432 8.702649 8.888065 8.409930 9.369517 30 C 4.984775 7.547517 7.664588 7.025159 7.983356 31 C 8.200490 10.720351 11.338247 10.581243 11.550127 32 H 7.355248 6.829651 5.304813 4.624437 3.686682 33 H 7.409144 7.283467 2.645089 4.952333 4.634901 34 H 2.936748 2.589537 4.465343 2.442850 2.777722 35 H 6.137796 2.691805 4.500753 6.010278 6.337975 36 H 3.746803 5.601662 3.115538 3.330552 4.068681 37 H 2.445985 6.533568 8.117852 5.261508 6.111749 38 H 4.425634 8.115692 9.442077 7.187702 8.107212 39 H 6.779941 9.955449 11.187284 9.467596 10.414217 40 H 7.129246 9.169771 9.041854 9.034070 9.976854 41 H 4.917900 7.102095 6.741488 6.579974 7.511041 42 H 5.279828 6.503943 2.253533 3.356070 3.545599 43 H 4.721276 6.969429 3.798881 2.592536 2.714139 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191236 6.624841 6.143114 0.000000 10 N 15.695935 14.237751 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431142 12 C 1.320421 2.198957 1.342420 7.192998 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329521 14 C 4.486904 2.878172 2.439436 3.775237 11.375942 15 C 4.932081 3.737505 3.277562 3.613906 11.001279 16 C 5.572769 4.240834 4.210740 4.032202 11.152838 17 C 6.167293 5.196787 5.145758 4.821187 11.389182 18 C 6.428436 5.860429 5.508008 5.077956 11.242604 19 C 5.632047 5.313734 4.699835 5.040467 11.474479 20 C 4.718761 4.221950 3.484200 4.549808 11.525531 21 C 5.785699 4.342541 3.762044 2.408835 9.953408 22 C 7.089237 5.399677 5.043877 1.299943 8.874826 23 C 9.190052 7.252021 7.174732 2.307192 7.768312 24 C 9.305661 7.567482 7.248441 1.377413 6.864476 25 C 10.635563 8.980048 8.574770 2.458903 5.389583 26 C 11.809499 10.034793 9.735415 3.740018 4.831799 27 C 13.046300 11.337767 10.970971 4.878488 3.509017 28 C 13.225432 11.689849 11.177903 5.072497 2.596077 29 C 12.197629 10.807779 10.191612 4.225044 3.510715 30 C 10.868229 9.433792 8.851362 2.839461 4.834405 31 C 14.588761 13.099154 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584420 16.196224 33 H 2.150754 3.226493 2.129907 7.328677 14.507681 34 H 5.889644 4.234799 4.478542 4.133282 11.245702 35 H 7.476216 6.945003 6.585430 5.462164 10.934907 36 H 6.035504 4.889719 4.040665 2.560896 9.709127 37 H 10.047587 8.027829 8.066937 3.350035 7.731956 38 H 11.843746 9.940955 9.778430 4.093749 5.635766 39 H 13.956274 12.175594 11.874129 5.844513 3.486047 40 H 12.523169 11.289840 10.572923 4.860285 3.488925 41 H 10.092447 8.809170 8.125893 2.464075 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119320 43 H 4.148918 2.782563 2.084950 5.094642 12.401775 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617669 1.516418 0.000000 15 C 4.669380 4.121856 2.677887 1.554084 0.000000 16 C 5.076652 5.054668 3.893786 2.587353 1.485037 17 C 5.804672 5.750664 4.986982 3.821155 2.457553 18 C 6.367286 5.878481 5.296792 4.361678 2.818460 19 C 5.790372 4.924671 4.472741 3.852773 2.412781 20 C 4.842345 3.857272 3.148129 2.661753 1.475209 21 C 5.490169 4.794196 2.596799 1.472554 1.574314 22 C 6.620572 6.175859 3.877935 2.617416 2.674254 23 C 8.505921 8.401524 6.079235 4.784841 4.870478 24 C 8.805467 8.377703 6.027459 4.829451 4.733785 25 C 10.207314 9.648567 7.302172 6.183553 5.979418 26 C 11.287306 10.867344 8.478220 7.327600 7.201175 27 C 12.581958 12.060367 9.681351 8.578765 8.381044 28 C 12.897485 12.167671 9.859689 8.845016 8.525958 29 C 11.973635 11.100823 8.876556 7.932143 7.531747 30 C 10.607202 9.795975 7.550103 6.561632 6.195924 31 C 14.298456 13.507456 11.221009 10.243214 9.889697 32 H 1.080210 3.134448 4.462126 4.884479 5.443157 33 H 3.150011 1.080287 2.876186 4.058930 4.419190 34 H 5.158956 5.481572 4.171697 2.768380 2.226661 35 H 7.438314 6.928351 6.317246 5.342629 3.791066 36 H 5.962893 4.893760 2.760786 2.185909 2.209894 37 H 9.275911 9.324070 7.023688 5.725012 5.841734 38 H 11.208085 10.977484 8.574772 7.378841 7.371364 39 H 13.433041 12.999615 10.596357 9.473779 9.322390 40 H 12.409212 11.385413 9.264885 8.416912 7.934614 41 H 9.933485 8.985713 6.839058 5.935683 5.484850 42 H 4.143982 2.665994 1.087397 2.175499 2.896544 43 H 3.893550 3.176322 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746065 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726959 4.044952 3.616467 2.649925 22 C 3.095911 4.133867 4.643432 4.573455 3.880563 23 C 4.720561 5.567106 6.300248 6.604446 6.139450 24 C 4.841450 5.576956 5.999931 6.180771 5.785545 25 C 6.105056 6.668318 6.902489 7.107728 6.857850 26 C 7.184179 7.737071 8.085340 8.398085 8.165696 27 C 8.393830 8.844590 9.059847 9.373578 9.231171 28 C 8.669913 9.021842 9.011139 9.236467 9.178255 29 C 7.809822 8.134491 7.976039 8.089110 8.044968 30 C 6.494096 6.916456 6.853572 6.941278 6.801736 31 C 10.038465 10.319819 10.226125 10.455872 10.464141 32 H 5.612707 6.269263 6.959903 6.533137 5.690494 33 H 5.522181 6.127743 6.006438 4.885320 3.868631 34 H 1.082889 2.109502 3.402440 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381287 4.359026 3.684825 2.728061 37 H 5.538021 6.326387 7.149640 7.561293 7.141939 38 H 7.236436 7.864295 8.396409 8.771386 8.475777 39 H 9.260445 9.713290 10.000771 10.371222 10.228799 40 H 8.305110 8.541707 8.202173 8.234309 8.265160 41 H 5.936179 6.332431 6.118647 6.072605 5.934882 42 H 4.305812 5.242897 5.254457 4.231880 2.933980 43 H 4.676037 5.872257 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097037 4.721660 3.024829 2.507393 1.400824 27 C 7.281681 5.973542 4.407831 3.778586 2.421881 28 C 7.448809 6.305959 5.209433 4.268416 2.793507 29 C 6.486405 5.516677 4.953251 3.764002 2.421447 30 C 5.125053 4.130576 3.771793 2.484878 1.400292 31 C 8.829907 7.726985 6.623699 5.706800 4.231903 32 H 6.320219 7.339354 9.052710 9.475912 10.908691 33 H 4.999406 6.450243 8.783482 8.595314 9.769735 34 H 2.968771 3.076150 4.279146 4.701666 6.052652 35 H 4.842931 5.244572 6.654001 6.264941 6.981825 36 H 1.085542 2.129428 4.483872 3.906920 4.937877 37 H 4.931125 3.482382 1.080023 2.211394 2.944258 38 H 6.291936 4.839902 2.725372 2.734148 2.161375 39 H 8.227248 6.869131 5.071573 4.655329 3.406622 40 H 6.949358 6.155323 5.896415 4.634550 3.406265 41 H 4.466911 3.730109 4.035695 2.673466 2.145541 42 H 2.752522 4.145137 6.480888 6.199319 7.341431 43 H 3.077336 4.102062 6.081193 6.113109 7.381804 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789964 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438396 2.456682 3.724329 32 H 11.926385 13.249436 13.639023 12.769216 11.391950 33 H 11.047027 12.169978 12.157116 11.016440 9.767262 34 H 6.985938 8.266509 8.714473 7.997224 6.665139 35 H 8.114335 8.972815 8.842756 7.825088 6.828477 36 H 6.256500 7.319970 7.303549 6.217655 4.927880 37 H 2.914788 4.248418 5.283674 5.309354 4.310942 38 H 1.084729 2.133974 3.386432 3.873185 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599632 9.713060 9.737731 8.653298 7.387252 43 H 8.470774 9.682924 9.934990 9.031880 7.721367 31 32 33 34 35 31 C 0.000000 32 H 15.054175 0.000000 33 H 13.448192 4.165531 0.000000 34 H 10.112836 5.561694 6.092766 0.000000 35 H 9.972557 8.003780 6.997635 4.185578 0.000000 36 H 8.622636 6.889620 4.865454 3.979352 5.083128 37 H 6.626406 9.743004 9.761307 4.968417 7.445104 38 H 4.587855 11.772498 11.255826 6.877719 8.490569 39 H 2.672164 14.060655 13.148294 9.052542 9.897644 40 H 2.673248 13.250260 11.202914 8.612501 7.985679 41 H 4.602988 10.766424 8.885849 6.258076 6.131437 42 H 11.045233 5.193493 2.568673 4.792612 6.215869 43 H 11.294527 4.798118 3.534781 4.763702 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605916 2.255495 0.000000 39 H 8.319495 4.703002 2.462460 0.000000 40 H 6.540977 6.331145 4.957396 4.298185 0.000000 41 H 4.124303 4.781617 4.293615 4.957497 2.485961 42 H 2.492204 7.489581 8.827465 10.680045 8.921676 43 H 3.227045 6.963878 8.499357 10.550190 9.473349 41 42 43 41 H 0.000000 42 H 6.571542 0.000000 43 H 7.097876 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256894 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7052729063 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000033 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2296 1571. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2691 2494. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001547 -0.000000415 -0.000000071 2 9 -0.000000530 -0.000001982 0.000000433 3 9 -0.000001628 0.000001362 -0.000000085 4 8 0.000001032 0.000000748 -0.000000196 5 1 0.000001138 0.000000949 -0.000000314 6 7 -0.000000556 0.000002503 -0.000000364 7 7 0.000000507 0.000001786 -0.000000379 8 7 -0.000000081 0.000002148 -0.000000362 9 7 0.000000204 -0.000000186 -0.000000035 10 7 -0.000000200 -0.000002282 0.000000342 11 6 0.000000242 0.000002053 -0.000000367 12 6 -0.000000730 0.000002547 -0.000000396 13 6 -0.000000035 0.000001989 -0.000000343 14 6 0.000000300 0.000001108 -0.000000188 15 6 -0.000000504 0.000000148 0.000000003 16 6 -0.000000329 -0.000000566 0.000000066 17 6 -0.000000912 -0.000001031 0.000000257 18 6 -0.000001811 -0.000001179 0.000000411 19 6 -0.000002230 -0.000000056 0.000000213 20 6 -0.000001442 0.000000501 0.000000116 21 6 -0.000000086 0.000000601 -0.000000034 22 6 0.000000494 0.000000068 -0.000000029 23 6 0.000001592 -0.000000964 -0.000000000 24 6 0.000000834 -0.000000747 0.000000008 25 6 0.000000609 -0.000001074 0.000000137 26 6 0.000001248 -0.000001561 0.000000113 27 6 0.000001010 -0.000002011 0.000000146 28 6 0.000000214 -0.000001750 0.000000143 29 6 -0.000000371 -0.000001126 0.000000144 30 6 -0.000000211 -0.000000914 0.000000145 31 6 -0.000000117 -0.000001854 0.000000716 32 1 0.000000599 0.000001884 -0.000000391 33 1 -0.000001334 0.000002851 -0.000000357 34 1 0.000000498 -0.000000784 0.000000084 35 1 -0.000002127 -0.000001632 0.000000492 36 1 -0.000000560 0.000001045 -0.000000143 37 1 0.000002178 -0.000001361 0.000000016 38 1 0.000001922 -0.000001661 0.000000087 39 1 0.000001516 -0.000002226 0.000000250 40 1 -0.000001108 -0.000001051 0.000000334 41 1 -0.000000724 -0.000000544 0.000000186 42 1 -0.000000616 0.000002262 -0.000000319 43 1 0.000000558 0.000002405 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002851 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 0.000000335 RMS 0.000000045 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 63 DE= 4.09D-12 DEPred=-3.91D-11 R=-1.05D-01 Trust test=-1.05D-01 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00225 0.00231 0.00361 0.01060 0.01107 Eigenvalues --- 0.01301 0.01566 0.01601 0.01700 0.01799 Eigenvalues --- 0.01848 0.01888 0.01953 0.02046 0.02091 Eigenvalues --- 0.02110 0.02146 0.02155 0.02189 0.02198 Eigenvalues --- 0.02207 0.02218 0.02265 0.02392 0.02415 Eigenvalues --- 0.02509 0.02543 0.02557 0.02608 0.02671 Eigenvalues --- 0.03208 0.03348 0.04771 0.05338 0.05744 Eigenvalues --- 0.05920 0.05961 0.06547 0.07311 0.07496 Eigenvalues --- 0.08269 0.09087 0.09317 0.10290 0.12385 Eigenvalues --- 0.13139 0.13952 0.15794 0.15886 0.15993 Eigenvalues --- 0.15999 0.16005 0.16009 0.16057 0.16125 Eigenvalues --- 0.16590 0.16996 0.17807 0.20682 0.21359 Eigenvalues --- 0.21990 0.22189 0.22864 0.23005 0.23737 Eigenvalues --- 0.23798 0.24221 0.24362 0.24597 0.24982 Eigenvalues --- 0.25007 0.25463 0.26033 0.26692 0.28462 Eigenvalues --- 0.29416 0.29929 0.30795 0.31427 0.33006 Eigenvalues --- 0.33225 0.33557 0.34353 0.34667 0.34983 Eigenvalues --- 0.35107 0.35219 0.35272 0.35372 0.35403 Eigenvalues --- 0.35439 0.35549 0.35583 0.35703 0.35913 Eigenvalues --- 0.36041 0.36244 0.37059 0.39934 0.42166 Eigenvalues --- 0.42508 0.43753 0.45784 0.46131 0.46314 Eigenvalues --- 0.46941 0.47833 0.48269 0.48967 0.49487 Eigenvalues --- 0.50835 0.51145 0.52018 0.52862 0.53866 Eigenvalues --- 0.54904 0.55519 0.57021 0.58940 0.60916 Eigenvalues --- 0.64820 0.67641 1.29918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.77328916D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25302870D-03 Skip linear search -- no minimum in search direction. 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 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 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R35 2.04095 -0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 -0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 -0.00000 0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 -0.00000 0.00000 0.00000 0.00000 1.79382 A5 1.91075 -0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27655 -0.00000 0.00000 -0.00000 -0.00000 2.27655 A8 1.95004 0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 -0.00000 -0.00000 2.00036 A10 2.15819 -0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 -0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 -0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97810 -0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.003635D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584676 5.330240 7.265225 2 9 0 -1.125430 7.963612 3.821251 3 9 0 3.877677 9.621055 3.833763 4 8 0 3.100415 5.639142 4.899516 5 1 0 3.273695 5.388921 3.970151 6 7 0 5.295556 7.402849 0.961010 7 7 0 4.412869 6.002119 2.487226 8 7 0 4.967167 7.072516 3.096483 9 7 0 2.037924 7.548858 8.475190 10 7 0 -0.336824 9.378636 15.477724 11 6 0 4.632023 6.248152 1.207800 12 6 0 5.484379 7.896160 2.171176 13 6 0 4.926710 7.188477 4.545406 14 6 0 3.519871 6.944324 5.056011 15 6 0 2.407636 8.020036 4.911260 16 6 0 1.048159 7.531953 4.566395 17 6 0 0.103967 8.391307 4.140007 18 6 0 0.340246 9.823126 4.264360 19 6 0 1.629352 10.190984 4.202200 20 6 0 2.656439 9.360455 4.347687 21 6 0 3.044781 7.597286 6.287411 22 6 0 2.261866 6.935260 7.351269 23 6 0 0.958211 5.544095 8.847048 24 6 0 1.299546 6.773121 9.341388 25 6 0 0.947526 7.316333 10.666803 26 6 0 0.338298 6.517542 11.643062 27 6 0 0.004268 7.043602 12.880711 28 6 0 0.282813 8.386633 13.160054 29 6 0 0.896444 9.193132 12.195993 30 6 0 1.225067 8.657203 10.959815 31 6 0 -0.060428 8.936596 14.444076 32 1 0 4.301018 5.570814 0.434172 33 1 0 5.970554 8.826999 2.424539 34 1 0 0.817733 6.479320 4.673717 35 1 0 -0.478071 10.458529 4.597225 36 1 0 3.667901 8.390618 6.688346 37 1 0 0.377356 4.763354 9.315557 38 1 0 0.129497 5.472189 11.442371 39 1 0 -0.466268 6.422556 13.634533 40 1 0 1.110452 10.232196 12.420040 41 1 0 1.700349 9.271524 10.204383 42 1 0 5.298530 8.173810 4.816151 43 1 0 5.571052 6.420366 4.982495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112757 0.000000 3 F 5.953476 5.270517 0.000000 4 O 2.826564 4.942022 4.194711 0.000000 5 H 3.703207 5.099363 4.277190 0.977934 0.000000 6 N 7.603254 7.051560 3.896605 4.841605 4.147138 7 N 5.592797 6.024934 3.898242 2.770097 1.967943 8 N 5.644040 6.199926 2.868035 2.964837 2.542762 9 N 2.567434 5.642515 5.405695 4.190626 5.146633 10 N 9.355576 11.768499 12.385581 11.734433 12.703460 11 C 6.842608 6.551427 4.340644 4.042955 3.195922 12 C 6.909484 6.812993 2.884606 4.268637 3.796009 13 C 4.692511 6.144399 2.743053 2.420990 2.510335 14 C 3.351250 4.913492 2.964255 1.379832 1.912844 15 C 3.667890 3.697818 2.425960 2.479665 2.925493 16 C 3.524071 2.337960 3.592669 2.811665 3.146602 17 C 4.618400 1.340128 3.980823 4.138837 4.369250 18 C 5.544351 2.408805 3.569267 5.052493 5.324834 19 C 5.745516 3.563023 2.348516 4.834205 5.081094 20 C 5.089532 4.065813 1.350353 3.788114 4.036908 21 C 2.868366 4.858683 3.287818 2.400766 3.209201 22 C 1.744156 4.999231 4.711389 2.897271 3.853170 23 C 1.714746 5.954348 7.090692 4.492335 5.400895 24 C 2.544338 6.145705 6.715014 4.925369 5.887568 25 C 3.990144 7.181762 7.783827 6.380399 7.346504 26 C 4.704104 8.087913 9.118341 7.340046 8.292400 27 C 6.080048 9.175863 10.173192 8.675143 9.634584 28 C 6.766490 9.453853 10.071075 9.150086 10.118595 29 C 6.301433 8.702643 8.888068 8.409929 9.369515 30 C 4.984776 7.547516 7.664591 7.025158 7.983354 31 C 8.200491 10.720323 11.338249 10.581245 11.550128 32 H 7.355249 6.829650 5.304799 4.624437 3.686683 33 H 7.409149 7.283491 2.645104 4.952337 4.634905 34 H 2.936751 2.589537 4.465341 2.442851 2.777719 35 H 6.137793 2.691806 4.500753 6.010278 6.337973 36 H 3.746802 5.601659 3.115546 3.330552 4.068681 37 H 2.445985 6.533561 8.117855 5.261508 6.111749 38 H 4.425634 8.115633 9.442079 7.187710 8.107218 39 H 6.779941 9.955393 11.187285 9.467602 10.414221 40 H 7.129247 9.169777 9.041857 9.034067 9.976850 41 H 4.917901 7.102115 6.741493 6.579970 7.511037 42 H 5.279826 6.503943 2.253537 3.356070 3.545600 43 H 4.721274 6.969431 3.798883 2.592537 2.714143 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191238 6.624839 6.143115 0.000000 10 N 15.695936 14.237749 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431141 12 C 1.320421 2.198957 1.342420 7.193001 14.599602 13 C 3.609695 2.430553 1.454119 4.890620 12.329524 14 C 4.486907 2.878168 2.439436 3.775237 11.375943 15 C 4.932086 3.737497 3.277561 3.613903 11.001274 16 C 5.572778 4.240827 4.210742 4.032195 11.152825 17 C 6.167306 5.196782 5.145763 4.821175 11.389160 18 C 6.428449 5.860423 5.508012 5.077942 11.242577 19 C 5.632056 5.313726 4.699836 5.040457 11.474459 20 C 4.718765 4.221941 3.484199 4.549805 11.525523 21 C 5.785701 4.342537 3.762044 2.408835 9.953407 22 C 7.089240 5.399674 5.043877 1.299943 8.874827 23 C 9.190055 7.252020 7.174733 2.307192 7.768314 24 C 9.305664 7.567481 7.248442 1.377414 6.864477 25 C 10.635566 8.980047 8.574771 2.458902 5.389584 26 C 11.809504 10.034796 9.735422 3.740020 4.831800 27 C 13.046305 11.337769 10.970977 4.878489 3.509018 28 C 13.225433 11.689847 11.177904 5.072497 2.596077 29 C 12.197628 10.807773 10.191608 4.225042 3.510715 30 C 10.868228 9.433786 8.851358 2.839458 4.834405 31 C 14.588762 13.099153 12.550672 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584418 16.196221 33 H 2.150754 3.226493 2.129907 7.328684 14.507687 34 H 5.889651 4.234792 4.478543 4.133277 11.245693 35 H 7.476230 6.944997 6.585434 5.462146 10.934871 36 H 6.035506 4.889716 4.040665 2.560897 9.709128 37 H 10.047590 8.027827 8.066937 3.350035 7.731959 38 H 11.843755 9.940962 9.778443 4.093753 5.635766 39 H 13.956281 12.175599 11.874139 5.844515 3.486047 40 H 12.523165 11.289832 10.572915 4.860282 3.488926 41 H 10.092443 8.809160 8.125884 2.464070 5.654173 42 H 3.931475 3.305227 2.068794 4.940717 12.119322 43 H 4.148917 2.782569 2.084951 5.094645 12.401782 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617673 1.516418 0.000000 15 C 4.669377 4.121863 2.677886 1.554084 0.000000 16 C 5.076651 5.054679 3.893787 2.587353 1.485037 17 C 5.804674 5.750679 4.986983 3.821156 2.457553 18 C 6.367287 5.878497 5.296793 4.361678 2.818460 19 C 5.790370 4.924684 4.472740 3.852773 2.412780 20 C 4.842340 3.857280 3.148128 2.661753 1.475209 21 C 5.490168 4.794200 2.596798 1.472554 1.574313 22 C 6.620572 6.175863 3.877935 2.617416 2.674253 23 C 8.505921 8.401528 6.079235 4.784841 4.870477 24 C 8.805467 8.377707 6.027460 4.829452 4.733782 25 C 10.207314 9.648571 7.302174 6.183554 5.979414 26 C 11.287308 10.867353 8.478231 7.327605 7.201167 27 C 12.581960 12.060374 9.681361 8.578768 8.381036 28 C 12.897484 12.167674 9.859691 8.845016 8.525953 29 C 11.973631 11.100822 8.876551 7.932140 7.531745 30 C 10.607199 9.795974 7.550096 6.561629 6.195923 31 C 14.298455 13.507459 11.221012 10.243215 9.889691 32 H 1.080210 3.134448 4.462127 4.884477 5.443152 33 H 3.150011 1.080287 2.876185 4.058935 4.419203 34 H 5.158956 5.481581 4.171697 2.768380 2.226662 35 H 7.438316 6.928367 6.317245 5.342628 3.791066 36 H 5.962892 4.893763 2.760785 2.185909 2.209894 37 H 9.275912 9.324073 7.023687 5.725012 5.841733 38 H 11.208091 10.977498 8.574790 7.378849 7.371354 39 H 13.433044 12.999626 10.596371 9.473784 9.322380 40 H 12.409206 11.385408 9.264875 8.416907 7.934615 41 H 9.933479 8.985707 6.839043 5.935677 5.484855 42 H 4.143981 2.665994 1.087397 2.175499 2.896542 43 H 3.893553 3.176318 1.093718 2.118320 3.545591 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746064 2.359980 1.342005 0.000000 20 C 2.444958 2.738155 2.363421 1.328853 0.000000 21 C 2.636791 3.726957 4.044949 3.616464 2.649925 22 C 3.095909 4.133861 4.643426 4.573450 3.880562 23 C 4.720557 5.567099 6.300240 6.604440 6.139449 24 C 4.841443 5.576943 5.999916 6.180761 5.785542 25 C 6.105046 6.668300 6.902469 7.107714 6.857845 26 C 7.184159 7.737037 8.085303 8.398060 8.165686 27 C 8.393810 8.844556 9.059809 9.373552 9.231160 28 C 8.669902 9.021821 9.011114 9.236449 9.178248 29 C 7.809820 8.134485 7.976030 8.089103 8.044966 30 C 6.494097 6.916455 6.853568 6.941274 6.801736 31 C 10.038454 10.319797 10.226098 10.455853 10.464133 32 H 5.612702 6.269261 6.959900 6.533131 5.690485 33 H 5.522198 6.127766 6.006462 4.885343 3.868648 34 H 1.082889 2.109502 3.402441 3.828511 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381285 4.359022 3.684823 2.728062 37 H 5.538019 6.326381 7.149633 7.561288 7.141939 38 H 7.236408 7.864250 8.396363 8.771355 8.475765 39 H 9.260420 9.713247 10.000724 10.371190 10.228786 40 H 8.305114 8.541711 8.202175 8.234309 8.265161 41 H 5.936191 6.332447 6.118662 6.072615 5.934889 42 H 4.305812 5.242897 5.254455 4.231878 2.933979 43 H 4.676038 5.872259 6.281388 5.510301 4.188326 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097040 4.721661 3.024828 2.507393 1.400824 27 C 7.281682 5.973543 4.407831 3.778587 2.421881 28 C 7.448809 6.305959 5.209434 4.268416 2.793508 29 C 6.486402 5.516676 4.953253 3.764002 2.421447 30 C 5.125050 4.130574 3.771795 2.484878 1.400292 31 C 8.829907 7.726985 6.623701 5.706801 4.231904 32 H 6.320216 7.339352 9.052710 9.475910 10.908688 33 H 4.999412 6.450249 8.783488 8.595320 9.769741 34 H 2.968771 3.076149 4.279144 4.701661 6.052646 35 H 4.842926 5.244564 6.653990 6.264921 6.981798 36 H 1.085542 2.129428 4.483872 3.906920 4.937878 37 H 4.931125 3.482382 1.080023 2.211395 2.944259 38 H 6.291942 4.839906 2.725370 2.734149 2.161376 39 H 8.227251 6.869133 5.071573 4.655329 3.406622 40 H 6.949354 6.155321 5.896418 4.634550 3.406265 41 H 4.466905 3.730106 4.035698 2.673466 2.145541 42 H 2.752521 4.145136 6.480887 6.199320 7.341432 43 H 3.077335 4.102063 6.081194 6.113113 7.381809 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407872 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789964 2.408755 1.386849 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724330 32 H 11.926385 13.249435 13.639021 12.769211 11.391946 33 H 11.047039 12.169989 12.157122 11.016441 9.767262 34 H 6.985921 8.266493 8.714465 7.997225 6.665142 35 H 8.114287 8.972766 8.842723 7.825075 6.828471 36 H 6.256506 7.319975 7.303549 6.217650 4.927874 37 H 2.914786 4.248418 5.283677 5.309359 4.310946 38 H 1.084729 2.133974 3.386432 3.873185 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599642 9.713070 9.737732 8.653291 7.387244 43 H 8.470792 9.682940 9.934996 9.031874 7.721359 31 32 33 34 35 31 C 0.000000 32 H 15.054172 0.000000 33 H 13.448198 4.165531 0.000000 34 H 10.112828 5.561690 6.092779 0.000000 35 H 9.972521 8.003778 6.997659 4.185578 0.000000 36 H 8.622636 6.889618 4.865460 3.979352 5.083122 37 H 6.626410 9.743004 9.761312 4.968416 7.445095 38 H 4.587855 11.772500 11.255843 6.877693 8.490510 39 H 2.672165 14.060655 13.148308 9.052520 9.897584 40 H 2.673249 13.250254 11.202911 8.612507 7.985679 41 H 4.602988 10.766418 8.885845 6.258090 6.131454 42 H 11.045235 5.193492 2.568673 4.792611 6.215866 43 H 11.294533 4.798122 3.534773 4.763703 7.283344 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605927 2.255486 0.000000 39 H 8.319503 4.703000 2.462459 0.000000 40 H 6.540968 6.331151 4.957396 4.298185 0.000000 41 H 4.124290 4.781623 4.293615 4.957497 2.485961 42 H 2.492203 7.489581 8.827483 10.680059 8.921663 43 H 3.227043 6.963878 8.499386 10.550213 9.473335 41 42 43 41 H 0.000000 42 H 6.571524 0.000000 43 H 7.097856 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256897 0.0636732 0.0617328 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7055117606 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000035 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2856 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 223. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2688 1788. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001528 -0.000000355 -0.000000147 2 9 -0.000000746 -0.000002031 0.000000353 3 9 -0.000001808 0.000001301 0.000000030 4 8 0.000000990 0.000000753 -0.000000139 5 1 0.000001161 0.000000910 -0.000000362 6 7 -0.000000585 0.000002515 -0.000000418 7 7 0.000000653 0.000001826 -0.000000342 8 7 -0.000000106 0.000002154 -0.000000370 9 7 0.000000210 -0.000000254 0.000000096 10 7 -0.000000219 -0.000002255 0.000000417 11 6 0.000000209 0.000002002 -0.000000352 12 6 -0.000000804 0.000002539 -0.000000267 13 6 -0.000000024 0.000001995 -0.000000391 14 6 0.000000345 0.000001281 -0.000000223 15 6 -0.000000668 0.000000289 -0.000000183 16 6 -0.000000110 -0.000000624 0.000000211 17 6 -0.000000811 -0.000001192 0.000000350 18 6 -0.000001782 -0.000001168 0.000000304 19 6 -0.000001769 -0.000000100 0.000000195 20 6 -0.000001527 0.000000487 0.000000080 21 6 -0.000000086 0.000000555 0.000000025 22 6 0.000000530 0.000000034 -0.000000146 23 6 0.000001593 -0.000000872 0.000000045 24 6 0.000000791 -0.000000743 0.000000089 25 6 0.000000599 -0.000001088 0.000000152 26 6 0.000001337 -0.000001485 0.000000084 27 6 0.000001110 -0.000001832 0.000000225 28 6 0.000000178 -0.000001707 0.000000238 29 6 -0.000000509 -0.000001213 0.000000238 30 6 -0.000000310 -0.000000963 0.000000174 31 6 0.000000008 -0.000002032 0.000000312 32 1 0.000000626 0.000001885 -0.000000411 33 1 -0.000001364 0.000002865 -0.000000382 34 1 0.000000486 -0.000000715 0.000000077 35 1 -0.000002273 -0.000001524 0.000000545 36 1 -0.000000565 0.000001040 -0.000000156 37 1 0.000002161 -0.000001371 0.000000020 38 1 0.000001985 -0.000001697 0.000000117 39 1 0.000001595 -0.000002241 0.000000248 40 1 -0.000001169 -0.000001067 0.000000293 41 1 -0.000000789 -0.000000511 0.000000169 42 1 -0.000000621 0.000002206 -0.000000330 43 1 0.000000549 0.000002401 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002865 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 0.000000297 RMS 0.000000066 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 64 DE= 2.82D-11 DEPred=-1.00D-11 R=-2.81D+00 Trust test=-2.81D+00 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00116 0.00237 0.00377 0.01051 0.01144 Eigenvalues --- 0.01323 0.01562 0.01600 0.01722 0.01800 Eigenvalues --- 0.01847 0.01889 0.01957 0.02056 0.02092 Eigenvalues --- 0.02112 0.02146 0.02155 0.02188 0.02198 Eigenvalues --- 0.02208 0.02219 0.02266 0.02389 0.02410 Eigenvalues --- 0.02509 0.02555 0.02558 0.02615 0.02683 Eigenvalues --- 0.03212 0.03428 0.04720 0.05380 0.05788 Eigenvalues --- 0.05920 0.06063 0.06576 0.07313 0.07556 Eigenvalues --- 0.08296 0.09124 0.09337 0.10661 0.12486 Eigenvalues --- 0.13181 0.14323 0.15808 0.15893 0.15998 Eigenvalues --- 0.16000 0.16006 0.16009 0.16057 0.16137 Eigenvalues --- 0.16580 0.17100 0.17826 0.20680 0.21538 Eigenvalues --- 0.21997 0.22212 0.22869 0.23007 0.23742 Eigenvalues --- 0.23816 0.24210 0.24363 0.24599 0.24985 Eigenvalues --- 0.25048 0.25536 0.26085 0.26789 0.28568 Eigenvalues --- 0.29556 0.29932 0.31011 0.31681 0.33045 Eigenvalues --- 0.33234 0.33594 0.34355 0.34662 0.35011 Eigenvalues --- 0.35111 0.35220 0.35273 0.35374 0.35403 Eigenvalues --- 0.35439 0.35546 0.35583 0.35700 0.35913 Eigenvalues --- 0.36040 0.36249 0.37137 0.39980 0.42161 Eigenvalues --- 0.42508 0.43856 0.45787 0.46143 0.46332 Eigenvalues --- 0.46962 0.47836 0.48310 0.49062 0.49470 Eigenvalues --- 0.50853 0.51498 0.52037 0.52893 0.53959 Eigenvalues --- 0.54962 0.55548 0.57102 0.58933 0.61003 Eigenvalues --- 0.64810 0.67709 1.29920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.02221628D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30679 0.69321 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 -0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 2.45654 0.00000 0.00000 -0.00000 0.00000 2.45654 R14 2.60293 0.00000 -0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R18 2.86561 -0.00000 0.00000 -0.00000 0.00000 2.86561 R19 2.05488 -0.00000 -0.00000 0.00000 -0.00000 2.05488 R20 2.06683 0.00000 -0.00000 0.00000 -0.00000 2.06683 R21 2.93679 -0.00000 0.00000 -0.00000 0.00000 2.93679 R22 2.78272 0.00000 -0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 -0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 -0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 0.00000 0.00000 0.00000 0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 -0.00000 0.00000 -0.00000 2.04636 R28 2.75239 0.00000 -0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 0.00000 0.00000 0.00000 0.00000 2.53602 R30 2.05640 0.00000 0.00000 -0.00000 0.00000 2.05640 R31 2.51117 -0.00000 0.00000 0.00000 0.00000 2.51117 R32 2.79208 -0.00000 -0.00000 -0.00000 -0.00000 2.79208 R33 2.05138 -0.00000 0.00000 0.00000 0.00000 2.05138 R34 2.58512 -0.00000 -0.00000 -0.00000 -0.00000 2.58512 R35 2.04095 0.00000 0.00000 -0.00000 0.00000 2.04095 R36 2.78741 -0.00000 -0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 -0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R41 2.64518 -0.00000 -0.00000 0.00000 -0.00000 2.64518 R42 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R43 2.64318 -0.00000 -0.00000 0.00000 0.00000 2.64318 R44 2.71818 -0.00000 -0.00000 0.00000 0.00000 2.71818 R45 2.62076 -0.00000 -0.00000 0.00000 -0.00000 2.62076 R46 2.04898 0.00000 -0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 0.00000 2.04751 A1 1.55237 0.00000 0.00000 -0.00000 0.00000 1.55237 A2 1.87124 0.00000 0.00000 -0.00000 0.00000 1.87124 A3 1.79422 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0.01828 D91 0.00746 -0.00000 0.00000 0.00000 0.00000 0.00746 D92 -3.12403 0.00000 0.00000 0.00000 0.00000 -3.12402 D93 3.13493 -0.00000 -0.00000 -0.00000 -0.00000 3.13493 D94 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D99 3.12778 -0.00000 -0.00000 -0.00000 -0.00000 3.12778 D100 -0.00892 -0.00000 -0.00000 -0.00000 -0.00000 -0.00892 D101 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14009 -0.00000 0.00000 -0.00000 0.00000 -3.14009 D103 3.13538 -0.00000 -0.00000 -0.00000 -0.00000 3.13538 D104 -0.00335 -0.00000 -0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D109 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.718975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584663 5.330245 7.265222 2 9 0 -1.125425 7.963623 3.821236 3 9 0 3.877687 9.621055 3.833773 4 8 0 3.100408 5.639143 4.899516 5 1 0 3.273692 5.388920 3.970152 6 7 0 5.295553 7.402846 0.961013 7 7 0 4.412872 6.002113 2.487229 8 7 0 4.967167 7.072512 3.096486 9 7 0 2.037922 7.548859 8.475191 10 7 0 -0.336817 9.378630 15.477730 11 6 0 4.632025 6.248147 1.207803 12 6 0 5.484375 7.896158 2.171179 13 6 0 4.926709 7.188472 4.545409 14 6 0 3.519869 6.944323 5.056012 15 6 0 2.407637 8.020038 4.911259 16 6 0 1.048159 7.531959 4.566390 17 6 0 0.103971 8.391315 4.139997 18 6 0 0.340253 9.823133 4.264349 19 6 0 1.629361 10.190989 4.202195 20 6 0 2.656444 9.360458 4.347688 21 6 0 3.044778 7.597286 6.287411 22 6 0 2.261861 6.935262 7.351268 23 6 0 0.958200 5.544099 8.847045 24 6 0 1.299542 6.773123 9.341387 25 6 0 0.947525 7.316333 10.666804 26 6 0 0.338319 6.517534 11.643071 27 6 0 0.004291 7.043593 12.880722 28 6 0 0.282816 8.386629 13.160057 29 6 0 0.896424 9.193136 12.195988 30 6 0 1.225045 8.657209 10.959809 31 6 0 -0.060423 8.936591 14.444080 32 1 0 4.301022 5.570808 0.434174 33 1 0 5.970547 8.826998 2.424541 34 1 0 0.817731 6.479327 4.673712 35 1 0 -0.478064 10.458539 4.597209 36 1 0 3.667899 8.390617 6.688347 37 1 0 0.377340 4.763361 9.315552 38 1 0 0.129538 5.472177 11.442386 39 1 0 -0.466226 6.422541 13.634550 40 1 0 1.110417 10.232204 12.420030 41 1 0 1.700311 9.271535 10.204371 42 1 0 5.298533 8.173803 4.816155 43 1 0 5.571048 6.420358 4.982498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112757 0.000000 3 F 5.953473 5.270519 0.000000 4 O 2.826564 4.942020 4.194711 0.000000 5 H 3.703207 5.099363 4.277192 0.977934 0.000000 6 N 7.603251 7.051547 3.896607 4.841603 4.147136 7 N 5.592798 6.024935 3.898250 2.770098 1.967943 8 N 5.644040 6.199921 2.868037 2.964836 2.542761 9 N 2.567434 5.642525 5.405691 4.190626 5.146633 10 N 9.355576 11.768517 12.385578 11.734432 12.703460 11 C 6.842607 6.551421 4.340652 4.042955 3.195921 12 C 6.909482 6.812981 2.884604 4.268635 3.796007 13 C 4.692511 6.144397 2.743052 2.420989 2.510334 14 C 3.351250 4.913492 2.964253 1.379832 1.912844 15 C 3.667889 3.697818 2.425959 2.479664 2.925494 16 C 3.524070 2.337960 3.592670 2.811664 3.146602 17 C 4.618400 1.340128 3.980825 4.138835 4.369250 18 C 5.544351 2.408805 3.569267 5.052491 5.324834 19 C 5.745516 3.563023 2.348516 4.834206 5.081095 20 C 5.089531 4.065813 1.350353 3.788113 4.036909 21 C 2.868366 4.858685 3.287813 2.400766 3.209201 22 C 1.744156 4.999236 4.711385 2.897271 3.853170 23 C 1.714746 5.954355 7.090689 4.492335 5.400895 24 C 2.544338 6.145715 6.715010 4.925368 5.887567 25 C 3.990144 7.181775 7.783823 6.380398 7.346503 26 C 4.704103 8.087942 9.118338 7.340043 8.292397 27 C 6.080047 9.175892 10.173189 8.675140 9.634582 28 C 6.766489 9.453870 10.071071 9.150085 10.118594 29 C 6.301432 8.702646 8.888064 8.409929 9.369516 30 C 4.984775 7.547515 7.664587 7.025159 7.983355 31 C 8.200491 10.720341 11.338246 10.581244 11.550128 32 H 7.355248 6.829647 5.304808 4.624437 3.686683 33 H 7.409146 7.283474 2.645094 4.952335 4.634902 34 H 2.936749 2.589537 4.465343 2.442850 2.777720 35 H 6.137795 2.691805 4.500753 6.010278 6.337973 36 H 3.746803 5.601661 3.115539 3.330552 4.068681 37 H 2.445985 6.533566 8.117852 5.261508 6.111749 38 H 4.425634 8.115673 9.442076 7.187704 8.107214 39 H 6.779941 9.955431 11.187283 9.467598 10.414218 40 H 7.129247 9.169771 9.041852 9.034069 9.976853 41 H 4.917900 7.102100 6.741487 6.579972 7.511039 42 H 5.279827 6.503943 2.253534 3.356070 3.545599 43 H 4.721275 6.969430 3.798882 2.592536 2.714140 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191236 6.624840 6.143114 0.000000 10 N 15.695935 14.237751 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431141 12 C 1.320421 2.198957 1.342420 7.192999 14.599600 13 C 3.609695 2.430552 1.454119 4.890619 12.329523 14 C 4.486905 2.878170 2.439436 3.775237 11.375943 15 C 4.932082 3.737502 3.277561 3.613905 11.001277 16 C 5.572770 4.240830 4.210740 4.032200 11.152833 17 C 6.167295 5.196783 5.145759 4.821183 11.389174 18 C 6.428438 5.860425 5.508008 5.077951 11.242593 19 C 5.632048 5.313730 4.699834 5.040463 11.474471 20 C 4.718761 4.221946 3.484199 4.549806 11.525527 21 C 5.785699 4.342539 3.762044 2.408835 9.953408 22 C 7.089237 5.399676 5.043877 1.299943 8.874827 23 C 9.190053 7.252020 7.174733 2.307192 7.768312 24 C 9.305661 7.567482 7.248442 1.377413 6.864476 25 C 10.635563 8.980048 8.574771 2.458902 5.389584 26 C 11.809500 10.034794 9.735417 3.740019 4.831800 27 C 13.046301 11.337767 10.970973 4.878488 3.509018 28 C 13.225432 11.689848 11.177903 5.072497 2.596077 29 C 12.197628 10.807777 10.191611 4.225044 3.510715 30 C 10.868228 9.433790 8.851361 2.839460 4.834405 31 C 14.588761 13.099154 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584419 16.196222 33 H 2.150754 3.226493 2.129907 7.328679 14.507683 34 H 5.889645 4.234795 4.478542 4.133280 11.245699 35 H 7.476218 6.944999 6.585430 5.462157 10.934893 36 H 6.035504 4.889718 4.040665 2.560897 9.709128 37 H 10.047588 8.027829 8.066937 3.350035 7.731957 38 H 11.843749 9.940957 9.778435 4.093750 5.635767 39 H 13.956276 12.175596 11.874132 5.844513 3.486047 40 H 12.523167 11.289837 10.572921 4.860284 3.488926 41 H 10.092445 8.809166 8.125890 2.464074 5.654173 42 H 3.931476 3.305228 2.068794 4.940717 12.119322 43 H 4.148918 2.782565 2.084950 5.094644 12.401780 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617670 1.516418 0.000000 15 C 4.669378 4.121857 2.677886 1.554084 0.000000 16 C 5.076650 5.054670 3.893786 2.587353 1.485037 17 C 5.804670 5.750667 4.986982 3.821155 2.457553 18 C 6.367284 5.878485 5.296792 4.361678 2.818460 19 C 5.790369 4.924674 4.472741 3.852773 2.412781 20 C 4.842342 3.857274 3.148129 2.661753 1.475209 21 C 5.490168 4.794198 2.596799 1.472554 1.574314 22 C 6.620572 6.175860 3.877935 2.617416 2.674254 23 C 8.505921 8.401526 6.079235 4.784841 4.870478 24 C 8.805466 8.377705 6.027460 4.829452 4.733784 25 C 10.207314 9.648568 7.302173 6.183553 5.979417 26 C 11.287306 10.867347 8.478224 7.327602 7.201172 27 C 12.581959 12.060369 9.681355 8.578766 8.381041 28 C 12.897484 12.167672 9.859690 8.845016 8.525956 29 C 11.973633 11.100822 8.876555 7.932142 7.531746 30 C 10.607201 9.795974 7.550101 6.561631 6.195923 31 C 14.298455 13.507457 11.221011 10.243214 9.889695 32 H 1.080210 3.134448 4.462126 4.884478 5.443154 33 H 3.150011 1.080287 2.876186 4.058932 4.419194 34 H 5.158954 5.481574 4.171697 2.768380 2.226662 35 H 7.438312 6.928355 6.317246 5.342629 3.791066 36 H 5.962892 4.893760 2.760786 2.185909 2.209894 37 H 9.275911 9.324071 7.023688 5.725012 5.841733 38 H 11.208087 10.977489 8.574778 7.378844 7.371360 39 H 13.433042 12.999619 10.596362 9.473781 9.322386 40 H 12.409209 11.385411 9.264883 8.416910 7.934614 41 H 9.933482 8.985711 6.839054 5.935681 5.484851 42 H 4.143982 2.665994 1.087397 2.175499 2.896544 43 H 3.893551 3.176321 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746065 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726958 4.044951 3.616466 2.649925 22 C 3.095911 4.133865 4.643430 4.573454 3.880562 23 C 4.720560 5.567104 6.300245 6.604444 6.139449 24 C 4.841448 5.576952 5.999926 6.180768 5.785544 25 C 6.105052 6.668311 6.902481 7.107722 6.857848 26 C 7.184172 7.737060 8.085327 8.398077 8.165692 27 C 8.393823 8.844578 9.059834 9.373568 9.231167 28 C 8.669909 9.021834 9.011130 9.236460 9.178252 29 C 7.809820 8.134488 7.976034 8.089106 8.044966 30 C 6.494095 6.916455 6.853569 6.941275 6.801735 31 C 10.038461 10.319810 10.226114 10.455865 10.464137 32 H 5.612703 6.269259 6.959899 6.533133 5.690490 33 H 5.522187 6.127750 6.006445 4.885327 3.868636 34 H 1.082889 2.109503 3.402440 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381287 4.359024 3.684824 2.728061 37 H 5.538020 6.326385 7.149638 7.561291 7.141939 38 H 7.236428 7.864281 8.396394 8.771376 8.475773 39 H 9.260437 9.713276 10.000755 10.371211 10.228794 40 H 8.305110 8.541707 8.202171 8.234307 8.265158 41 H 5.936182 6.332435 6.118650 6.072607 5.934883 42 H 4.305812 5.242897 5.254457 4.231880 2.933980 43 H 4.676037 5.872257 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097038 4.721660 3.024829 2.507393 1.400824 27 C 7.281681 5.973543 4.407831 3.778586 2.421881 28 C 7.448809 6.305959 5.209433 4.268416 2.793508 29 C 6.486404 5.516676 4.953252 3.764002 2.421447 30 C 5.125052 4.130575 3.771794 2.484878 1.400292 31 C 8.829907 7.726985 6.623700 5.706800 4.231904 32 H 6.320217 7.339353 9.052710 9.475911 10.908689 33 H 4.999408 6.450245 8.783484 8.595316 9.769737 34 H 2.968771 3.076150 4.279146 4.701664 6.052650 35 H 4.842930 5.244569 6.653997 6.264934 6.981815 36 H 1.085542 2.129428 4.483872 3.906920 4.937878 37 H 4.931125 3.482382 1.080023 2.211394 2.944258 38 H 6.291938 4.839903 2.725371 2.734148 2.161375 39 H 8.227249 6.869132 5.071573 4.655329 3.406622 40 H 6.949357 6.155322 5.896416 4.634550 3.406265 41 H 4.466909 3.730108 4.035696 2.673466 2.145541 42 H 2.752522 4.145137 6.480888 6.199320 7.341432 43 H 3.077336 4.102063 6.081194 6.113111 7.381807 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724329 32 H 11.926385 13.249435 13.639022 12.769213 11.391948 33 H 11.047031 12.169981 12.157118 11.016440 9.767262 34 H 6.985933 8.266504 8.714470 7.997224 6.665140 35 H 8.114318 8.972798 8.842744 7.825082 6.828473 36 H 6.256502 7.319972 7.303549 6.217653 4.927878 37 H 2.914788 4.248418 5.283675 5.309356 4.310943 38 H 1.084729 2.133974 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599635 9.713064 9.737732 8.653297 7.387250 43 H 8.470781 9.682931 9.934994 9.031879 7.721366 31 32 33 34 35 31 C 0.000000 32 H 15.054174 0.000000 33 H 13.448194 4.165531 0.000000 34 H 10.112833 5.561691 6.092770 0.000000 35 H 9.972543 8.003776 6.997642 4.185578 0.000000 36 H 8.622637 6.889619 4.865456 3.979352 5.083126 37 H 6.626408 9.743004 9.761308 4.968417 7.445101 38 H 4.587856 11.772499 11.255831 6.877711 8.490550 39 H 2.672165 14.060655 13.148299 9.052535 9.897623 40 H 2.673249 13.250257 11.202913 8.612502 7.985676 41 H 4.602988 10.766421 8.885847 6.258080 6.131441 42 H 11.045234 5.193492 2.568673 4.792612 6.215869 43 H 11.294531 4.798119 3.534778 4.763702 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605920 2.255492 0.000000 39 H 8.319498 4.703001 2.462460 0.000000 40 H 6.540974 6.331147 4.957396 4.298186 0.000000 41 H 4.124299 4.781619 4.293615 4.957497 2.485961 42 H 2.492204 7.489581 8.827471 10.680050 8.921673 43 H 3.227045 6.963878 8.499367 10.550199 9.473346 41 42 43 41 H 0.000000 42 H 6.571537 0.000000 43 H 7.097872 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256895 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7054026413 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000023 0.000017 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1231 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1794 1303. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001561 -0.000000373 -0.000000083 2 9 -0.000000628 -0.000001998 0.000000400 3 9 -0.000001726 0.000001349 -0.000000047 4 8 0.000001047 0.000000756 -0.000000217 5 1 0.000001135 0.000000941 -0.000000294 6 7 -0.000000562 0.000002512 -0.000000393 7 7 0.000000556 0.000001826 -0.000000357 8 7 -0.000000089 0.000002136 -0.000000380 9 7 0.000000229 -0.000000177 -0.000000025 10 7 -0.000000213 -0.000002257 0.000000415 11 6 0.000000235 0.000002029 -0.000000365 12 6 -0.000000758 0.000002539 -0.000000329 13 6 -0.000000021 0.000001999 -0.000000354 14 6 0.000000268 0.000001134 -0.000000195 15 6 -0.000000568 0.000000237 -0.000000058 16 6 -0.000000227 -0.000000580 0.000000123 17 6 -0.000000840 -0.000001163 0.000000309 18 6 -0.000001820 -0.000001101 0.000000362 19 6 -0.000002025 -0.000000112 0.000000223 20 6 -0.000001459 0.000000480 0.000000092 21 6 -0.000000094 0.000000608 -0.000000038 22 6 0.000000507 0.000000025 -0.000000088 23 6 0.000001587 -0.000000968 -0.000000013 24 6 0.000000814 -0.000000764 0.000000047 25 6 0.000000615 -0.000001064 0.000000132 26 6 0.000001227 -0.000001547 0.000000203 27 6 0.000001076 -0.000001681 0.000000257 28 6 0.000000169 -0.000001668 0.000000329 29 6 -0.000000534 -0.000001300 0.000000398 30 6 -0.000000241 -0.000000854 0.000000230 31 6 0.000000041 -0.000002112 0.000000104 32 1 0.000000605 0.000001880 -0.000000393 33 1 -0.000001343 0.000002851 -0.000000364 34 1 0.000000492 -0.000000736 0.000000076 35 1 -0.000002188 -0.000001594 0.000000514 36 1 -0.000000567 0.000001027 -0.000000138 37 1 0.000002165 -0.000001368 0.000000021 38 1 0.000001932 -0.000001686 0.000000075 39 1 0.000001563 -0.000002213 0.000000182 40 1 -0.000001122 -0.000001119 0.000000283 41 1 -0.000000729 -0.000000536 0.000000159 42 1 -0.000000627 0.000002233 -0.000000324 43 1 0.000000556 0.000002413 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002851 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 0.000000271 RMS 0.000000029 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 65 DE= -1.55D-11 DEPred=-2.72D-11 R= 5.69D-01 Trust test= 5.69D-01 RLast= 5.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00225 0.00227 0.00360 0.01057 0.01112 Eigenvalues --- 0.01304 0.01568 0.01600 0.01703 0.01799 Eigenvalues --- 0.01847 0.01888 0.01954 0.02047 0.02091 Eigenvalues --- 0.02111 0.02146 0.02155 0.02189 0.02198 Eigenvalues --- 0.02207 0.02218 0.02266 0.02390 0.02416 Eigenvalues --- 0.02509 0.02546 0.02557 0.02609 0.02674 Eigenvalues --- 0.03219 0.03353 0.04760 0.05335 0.05747 Eigenvalues --- 0.05912 0.05972 0.06559 0.07309 0.07505 Eigenvalues --- 0.08271 0.09088 0.09308 0.10329 0.12396 Eigenvalues --- 0.13142 0.13988 0.15796 0.15888 0.15993 Eigenvalues --- 0.16000 0.16005 0.16009 0.16056 0.16125 Eigenvalues --- 0.16579 0.17009 0.17813 0.20677 0.21375 Eigenvalues --- 0.21991 0.22193 0.22864 0.23011 0.23739 Eigenvalues --- 0.23803 0.24231 0.24364 0.24597 0.24984 Eigenvalues --- 0.25020 0.25488 0.26047 0.26699 0.28448 Eigenvalues --- 0.29405 0.29933 0.30858 0.31416 0.33009 Eigenvalues --- 0.33217 0.33542 0.34350 0.34667 0.34987 Eigenvalues --- 0.35109 0.35221 0.35273 0.35373 0.35402 Eigenvalues --- 0.35439 0.35546 0.35578 0.35704 0.35913 Eigenvalues --- 0.36036 0.36238 0.37098 0.40067 0.42209 Eigenvalues --- 0.42508 0.43731 0.45778 0.46046 0.46307 Eigenvalues --- 0.46945 0.47836 0.48297 0.48988 0.49478 Eigenvalues --- 0.50836 0.51178 0.52013 0.52878 0.53876 Eigenvalues --- 0.54932 0.55522 0.57016 0.58937 0.60922 Eigenvalues --- 0.64806 0.67698 1.29905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-7.48676621D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24560786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 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0.00000 0.00000 -0.00597 D96 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12778 0.00000 0.00000 0.00000 0.00000 3.12778 D100 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14009 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D103 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.822255D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584669 5.330244 7.265223 2 9 0 -1.125428 7.963616 3.821243 3 9 0 3.877680 9.621056 3.833767 4 8 0 3.100412 5.639143 4.899517 5 1 0 3.273695 5.388920 3.970153 6 7 0 5.295554 7.402847 0.961012 7 7 0 4.412873 6.002115 2.487228 8 7 0 4.967168 7.072514 3.096485 9 7 0 2.037923 7.548859 8.475191 10 7 0 -0.336819 9.378632 15.477728 11 6 0 4.632026 6.248148 1.207803 12 6 0 5.484376 7.896160 2.171177 13 6 0 4.926710 7.188476 4.545408 14 6 0 3.519870 6.944324 5.056012 15 6 0 2.407636 8.020037 4.911259 16 6 0 1.048159 7.531955 4.566392 17 6 0 0.103968 8.391310 4.140001 18 6 0 0.340248 9.823129 4.264354 19 6 0 1.629355 10.190986 4.202196 20 6 0 2.656440 9.360457 4.347687 21 6 0 3.044779 7.597287 6.287411 22 6 0 2.261863 6.935262 7.351269 23 6 0 0.958205 5.544097 8.847046 24 6 0 1.299544 6.773123 9.341387 25 6 0 0.947526 7.316333 10.666803 26 6 0 0.338305 6.517539 11.643065 27 6 0 0.004277 7.043598 12.880716 28 6 0 0.282815 8.386630 13.160056 29 6 0 0.896438 9.193132 12.195992 30 6 0 1.225060 8.657205 10.959814 31 6 0 -0.060424 8.936592 14.444078 32 1 0 4.301023 5.570808 0.434175 33 1 0 5.970548 8.827000 2.424539 34 1 0 0.817732 6.479323 4.673714 35 1 0 -0.478069 10.458533 4.597216 36 1 0 3.667898 8.390619 6.688346 37 1 0 0.377348 4.763358 9.315554 38 1 0 0.129511 5.472185 11.442376 39 1 0 -0.466253 6.422550 13.634539 40 1 0 1.110441 10.232198 12.420038 41 1 0 1.700336 9.271528 10.204380 42 1 0 5.298531 8.173808 4.816153 43 1 0 5.571050 6.420364 4.982497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112756 0.000000 3 F 5.953474 5.270518 0.000000 4 O 2.826564 4.942022 4.194711 0.000000 5 H 3.703207 5.099364 4.277191 0.977934 0.000000 6 N 7.603252 7.051553 3.896606 4.841603 4.147137 7 N 5.592798 6.024937 3.898247 2.770097 1.967943 8 N 5.644040 6.199924 2.868036 2.964836 2.542761 9 N 2.567434 5.642521 5.405693 4.190626 5.146633 10 N 9.355576 11.768509 12.385580 11.734432 12.703460 11 C 6.842607 6.551426 4.340649 4.042955 3.195921 12 C 6.909482 6.812986 2.884604 4.268635 3.796007 13 C 4.692511 6.144398 2.743053 2.420990 2.510334 14 C 3.351250 4.913492 2.964254 1.379832 1.912844 15 C 3.667889 3.697818 2.425960 2.479664 2.925494 16 C 3.524069 2.337960 3.592669 2.811664 3.146603 17 C 4.618399 1.340128 3.980824 4.138836 4.369252 18 C 5.544350 2.408805 3.569267 5.052492 5.324835 19 C 5.745515 3.563023 2.348516 4.834206 5.081096 20 C 5.089531 4.065813 1.350353 3.788114 4.036909 21 C 2.868366 4.858684 3.287815 2.400766 3.209201 22 C 1.744156 4.999234 4.711387 2.897271 3.853170 23 C 1.714746 5.954351 7.090690 4.492335 5.400895 24 C 2.544338 6.145710 6.715012 4.925368 5.887568 25 C 3.990144 7.181769 7.783825 6.380399 7.346504 26 C 4.704104 8.087926 9.118340 7.340045 8.292399 27 C 6.080048 9.175876 10.173191 8.675142 9.634583 28 C 6.766489 9.453863 10.071074 9.150085 10.118594 29 C 6.301433 8.702648 8.888067 8.409929 9.369515 30 C 4.984776 7.547519 7.664590 7.025158 7.983354 31 C 8.200491 10.720333 11.338248 10.581244 11.550127 32 H 7.355248 6.829651 5.304805 4.624437 3.686682 33 H 7.409147 7.283481 2.645098 4.952336 4.634903 34 H 2.936749 2.589537 4.465342 2.442851 2.777720 35 H 6.137793 2.691806 4.500753 6.010278 6.337974 36 H 3.746803 5.601660 3.115543 3.330552 4.068681 37 H 2.445985 6.533562 8.117853 5.261508 6.111749 38 H 4.425634 8.115650 9.442078 7.187707 8.107216 39 H 6.779941 9.955410 11.187284 9.467600 10.414219 40 H 7.129247 9.169779 9.041856 9.034068 9.976851 41 H 4.917900 7.102114 6.741492 6.579971 7.511038 42 H 5.279827 6.503943 2.253535 3.356070 3.545599 43 H 4.721275 6.969431 3.798883 2.592537 2.714141 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191237 6.624840 6.143115 0.000000 10 N 15.695935 14.237750 13.665490 7.617282 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431141 12 C 1.320421 2.198957 1.342420 7.193000 14.599600 13 C 3.609695 2.430552 1.454119 4.890619 12.329523 14 C 4.486905 2.878170 2.439436 3.775237 11.375942 15 C 4.932084 3.737501 3.277561 3.613904 11.001276 16 C 5.572774 4.240830 4.210742 4.032198 11.152830 17 C 6.167301 5.196785 5.145761 4.821179 11.389168 18 C 6.428444 5.860426 5.508011 5.077947 11.242586 19 C 5.632052 5.313730 4.699836 5.040460 11.474466 20 C 4.718763 4.221945 3.484200 4.549806 11.525525 21 C 5.785700 4.342539 3.762044 2.408835 9.953407 22 C 7.089238 5.399675 5.043877 1.299943 8.874826 23 C 9.190053 7.252020 7.174733 2.307192 7.768313 24 C 9.305662 7.567481 7.248442 1.377414 6.864476 25 C 10.635564 8.980048 8.574771 2.458903 5.389583 26 C 11.809502 10.034795 9.735420 3.740020 4.831799 27 C 13.046303 11.337768 10.970975 4.878489 3.509017 28 C 13.225432 11.689848 11.177903 5.072497 2.596077 29 C 12.197628 10.807775 10.191609 4.225043 3.510715 30 C 10.868228 9.433788 8.851359 2.839459 4.834405 31 C 14.588761 13.099153 12.550671 6.477382 1.157680 32 H 2.150120 2.100849 3.128381 8.584419 16.196221 33 H 2.150754 3.226493 2.129907 7.328681 14.507684 34 H 5.889647 4.234795 4.478543 4.133279 11.245697 35 H 7.476224 6.945000 6.585433 5.462152 10.934883 36 H 6.035505 4.889717 4.040665 2.560897 9.709127 37 H 10.047589 8.027828 8.066937 3.350035 7.731958 38 H 11.843752 9.940960 9.778439 4.093752 5.635766 39 H 13.956278 12.175597 11.874136 5.844514 3.486047 40 H 12.523166 11.289835 10.572918 4.860283 3.488925 41 H 10.092444 8.809163 8.125886 2.464072 5.654172 42 H 3.931476 3.305227 2.068794 4.940717 12.119321 43 H 4.148918 2.782566 2.084950 5.094644 12.401779 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617671 1.516418 0.000000 15 C 4.669378 4.121859 2.677886 1.554084 0.000000 16 C 5.076652 5.054674 3.893787 2.587353 1.485037 17 C 5.804674 5.750672 4.986983 3.821155 2.457553 18 C 6.367287 5.878490 5.296793 4.361678 2.818460 19 C 5.790371 4.924678 4.472740 3.852773 2.412780 20 C 4.842342 3.857276 3.148129 2.661753 1.475209 21 C 5.490168 4.794198 2.596799 1.472554 1.574314 22 C 6.620572 6.175861 3.877935 2.617416 2.674254 23 C 8.505921 8.401526 6.079235 4.784841 4.870477 24 C 8.805466 8.377706 6.027460 4.829452 4.733783 25 C 10.207314 9.648569 7.302173 6.183553 5.979416 26 C 11.287307 10.867350 8.478228 7.327603 7.201169 27 C 12.581959 12.060372 9.681358 8.578767 8.381038 28 C 12.897484 12.167673 9.859690 8.845016 8.525955 29 C 11.973632 11.100822 8.876552 7.932141 7.531747 30 C 10.607200 9.795974 7.550098 6.561630 6.195925 31 C 14.298455 13.507458 11.221011 10.243214 9.889693 32 H 1.080210 3.134448 4.462126 4.884478 5.443154 33 H 3.150011 1.080287 2.876185 4.058933 4.419197 34 H 5.158956 5.481577 4.171697 2.768380 2.226662 35 H 7.438316 6.928360 6.317246 5.342628 3.791066 36 H 5.962892 4.893761 2.760786 2.185909 2.209894 37 H 9.275911 9.324072 7.023688 5.725012 5.841733 38 H 11.208089 10.977494 8.574785 7.378847 7.371356 39 H 13.433043 12.999622 10.596367 9.473783 9.322383 40 H 12.409208 11.385409 9.264877 8.416908 7.934616 41 H 9.933481 8.985708 6.839047 5.935679 5.484855 42 H 4.143982 2.665994 1.087397 2.175499 2.896543 43 H 3.893552 3.176320 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746065 2.359981 1.342005 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726957 4.044950 3.616465 2.649925 22 C 3.095910 4.133863 4.643428 4.573452 3.880562 23 C 4.720558 5.567101 6.300242 6.604441 6.139449 24 C 4.841446 5.576948 5.999921 6.180765 5.785543 25 C 6.105050 6.668307 6.902476 7.107719 6.857847 26 C 7.184165 7.737047 8.085314 8.398068 8.165689 27 C 8.393816 8.844566 9.059821 9.373560 9.231164 28 C 8.669906 9.021829 9.011123 9.236456 9.178250 29 C 7.809822 8.134490 7.976035 8.089107 8.044968 30 C 6.494099 6.916458 6.853572 6.941277 6.801737 31 C 10.038458 10.319804 10.226108 10.455860 10.464135 32 H 5.612704 6.269262 6.959902 6.533134 5.690489 33 H 5.522191 6.127756 6.006452 4.885333 3.868641 34 H 1.082889 2.109502 3.402441 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381286 4.359023 3.684823 2.728061 37 H 5.538019 6.326383 7.149635 7.561289 7.141938 38 H 7.236416 7.864262 8.396376 8.771364 8.475768 39 H 9.260427 9.713260 10.000738 10.371199 10.228789 40 H 8.305115 8.541713 8.202178 8.234312 8.265162 41 H 5.936190 6.332446 6.118661 6.072615 5.934888 42 H 4.305812 5.242897 5.254456 4.231879 2.933979 43 H 4.676038 5.872258 6.281388 5.510301 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097039 4.721661 3.024828 2.507393 1.400824 27 C 7.281682 5.973543 4.407831 3.778587 2.421881 28 C 7.448809 6.305959 5.209434 4.268416 2.793508 29 C 6.486403 5.516676 4.953253 3.764002 2.421447 30 C 5.125051 4.130575 3.771795 2.484878 1.400292 31 C 8.829906 7.726985 6.623700 5.706800 4.231904 32 H 6.320217 7.339353 9.052710 9.475910 10.908689 33 H 4.999409 6.450246 8.783486 8.595317 9.769738 34 H 2.968771 3.076149 4.279145 4.701663 6.052649 35 H 4.842928 5.244566 6.653993 6.264928 6.981808 36 H 1.085542 2.129428 4.483872 3.906920 4.937878 37 H 4.931125 3.482382 1.080023 2.211395 2.944259 38 H 6.291940 4.839905 2.725370 2.734149 2.161375 39 H 8.227250 6.869132 5.071573 4.655329 3.406622 40 H 6.949355 6.155322 5.896417 4.634550 3.406265 41 H 4.466907 3.730107 4.035697 2.673466 2.145541 42 H 2.752521 4.145137 6.480888 6.199320 7.341432 43 H 3.077335 4.102062 6.081194 6.113111 7.381807 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789964 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438396 2.456682 3.724329 32 H 11.926385 13.249435 13.639022 12.769213 11.391948 33 H 11.047035 12.169985 12.157119 11.016440 9.767261 34 H 6.985926 8.266498 8.714468 7.997226 6.665143 35 H 8.114302 8.972781 8.842735 7.825083 6.828476 36 H 6.256505 7.319974 7.303549 6.217651 4.927876 37 H 2.914787 4.248418 5.283676 5.309358 4.310945 38 H 1.084729 2.133974 3.386432 3.873185 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599639 9.713067 9.737732 8.653293 7.387246 43 H 8.470786 9.682935 9.934994 9.031874 7.721360 31 32 33 34 35 31 C 0.000000 32 H 15.054173 0.000000 33 H 13.448195 4.165531 0.000000 34 H 10.112831 5.561691 6.092773 0.000000 35 H 9.972534 8.003780 6.997649 4.185578 0.000000 36 H 8.622636 6.889619 4.865457 3.979352 5.083124 37 H 6.626408 9.743003 9.761309 4.968416 7.445097 38 H 4.587855 11.772499 11.255837 6.877700 8.490527 39 H 2.672164 14.060655 13.148303 9.052526 9.897602 40 H 2.673248 13.250256 11.202911 8.612507 7.985684 41 H 4.602988 10.766421 8.885845 6.258088 6.131454 42 H 11.045234 5.193492 2.568673 4.792611 6.215868 43 H 11.294531 4.798120 3.534777 4.763702 7.283344 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605925 2.255489 0.000000 39 H 8.319501 4.703000 2.462460 0.000000 40 H 6.540970 6.331149 4.957396 4.298185 0.000000 41 H 4.124293 4.781621 4.293615 4.957497 2.485961 42 H 2.492203 7.489581 8.827478 10.680055 8.921667 43 H 3.227044 6.963878 8.499378 10.550207 9.473337 41 42 43 41 H 0.000000 42 H 6.571529 0.000000 43 H 7.097860 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256895 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7054617874 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2412 1998. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3294 2688. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001522 -0.000000381 -0.000000108 2 9 -0.000000667 -0.000002016 0.000000376 3 9 -0.000001726 0.000001334 0.000000002 4 8 0.000001025 0.000000756 -0.000000177 5 1 0.000001146 0.000000929 -0.000000336 6 7 -0.000000592 0.000002517 -0.000000400 7 7 0.000000626 0.000001807 -0.000000364 8 7 -0.000000119 0.000002143 -0.000000390 9 7 0.000000227 -0.000000238 0.000000045 10 7 -0.000000207 -0.000002271 0.000000386 11 6 0.000000217 0.000002000 -0.000000364 12 6 -0.000000758 0.000002554 -0.000000286 13 6 -0.000000026 0.000002007 -0.000000353 14 6 0.000000306 0.000001186 -0.000000195 15 6 -0.000000601 0.000000252 -0.000000095 16 6 -0.000000194 -0.000000601 0.000000166 17 6 -0.000000821 -0.000001103 0.000000296 18 6 -0.000001801 -0.000001179 0.000000356 19 6 -0.000002004 -0.000000078 0.000000202 20 6 -0.000001469 0.000000470 0.000000088 21 6 -0.000000064 0.000000584 -0.000000015 22 6 0.000000500 0.000000061 -0.000000083 23 6 0.000001582 -0.000000909 0.000000031 24 6 0.000000820 -0.000000745 0.000000042 25 6 0.000000602 -0.000001084 0.000000145 26 6 0.000001341 -0.000001550 0.000000088 27 6 0.000001106 -0.000001973 0.000000195 28 6 0.000000189 -0.000001721 0.000000207 29 6 -0.000000470 -0.000001136 0.000000136 30 6 -0.000000298 -0.000000933 0.000000119 31 6 -0.000000067 -0.000001918 0.000000567 32 1 0.000000615 0.000001881 -0.000000408 33 1 -0.000001362 0.000002868 -0.000000374 34 1 0.000000484 -0.000000743 0.000000084 35 1 -0.000002203 -0.000001572 0.000000503 36 1 -0.000000567 0.000001031 -0.000000148 37 1 0.000002163 -0.000001365 0.000000013 38 1 0.000001999 -0.000001688 0.000000120 39 1 0.000001602 -0.000002258 0.000000276 40 1 -0.000001183 -0.000001032 0.000000294 41 1 -0.000000808 -0.000000515 0.000000158 42 1 -0.000000621 0.000002227 -0.000000329 43 1 0.000000555 0.000002402 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002868 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 0.000000414 RMS 0.000000078 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 66 DE= 3.18D-12 DEPred=-1.82D-12 R=-1.75D+00 Trust test=-1.75D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00085 0.00250 0.00378 0.01047 0.01157 Eigenvalues --- 0.01326 0.01567 0.01602 0.01730 0.01800 Eigenvalues --- 0.01848 0.01889 0.01956 0.02057 0.02092 Eigenvalues --- 0.02113 0.02146 0.02155 0.02187 0.02198 Eigenvalues --- 0.02208 0.02219 0.02269 0.02387 0.02411 Eigenvalues --- 0.02509 0.02556 0.02572 0.02616 0.02692 Eigenvalues --- 0.03223 0.03484 0.04704 0.05404 0.05790 Eigenvalues --- 0.05917 0.06130 0.06598 0.07300 0.07607 Eigenvalues --- 0.08322 0.09137 0.09361 0.10722 0.12529 Eigenvalues --- 0.13203 0.14376 0.15811 0.15899 0.15999 Eigenvalues --- 0.16000 0.16007 0.16009 0.16062 0.16137 Eigenvalues --- 0.16573 0.17172 0.17837 0.20676 0.21642 Eigenvalues --- 0.21998 0.22221 0.22888 0.23020 0.23749 Eigenvalues --- 0.23830 0.24228 0.24365 0.24611 0.24985 Eigenvalues --- 0.25054 0.25555 0.26113 0.26826 0.28540 Eigenvalues --- 0.29626 0.29948 0.31077 0.31729 0.33078 Eigenvalues --- 0.33250 0.33652 0.34361 0.34665 0.34998 Eigenvalues --- 0.35116 0.35220 0.35274 0.35373 0.35404 Eigenvalues --- 0.35439 0.35544 0.35597 0.35702 0.35915 Eigenvalues --- 0.36037 0.36243 0.37183 0.40070 0.42219 Eigenvalues --- 0.42507 0.44052 0.45790 0.46233 0.46360 Eigenvalues --- 0.46972 0.47838 0.48344 0.49223 0.49518 Eigenvalues --- 0.50876 0.51537 0.52105 0.52918 0.53982 Eigenvalues --- 0.54976 0.55555 0.57087 0.58958 0.61017 Eigenvalues --- 0.64800 0.67817 1.29923 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.80353853D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11380 0.88620 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 -0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 0.00000 2.53681 R12 2.74789 0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 -0.00000 0.00000 -0.00000 2.60293 R15 2.18770 -0.00000 -0.00000 0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 -0.00000 -0.00000 -0.00000 -0.00000 2.86561 R19 2.05488 -0.00000 -0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 0.00000 0.00000 -0.00000 0.00000 2.06683 R21 2.93679 -0.00000 0.00000 -0.00000 0.00000 2.93679 R22 2.78272 0.00000 -0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 -0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 -0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 0.00000 0.00000 0.00000 0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 -0.00000 -0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 0.00000 0.00000 0.00000 0.00000 2.53602 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51117 -0.00000 0.00000 0.00000 0.00000 2.51117 R32 2.79208 0.00000 -0.00000 -0.00000 -0.00000 2.79208 R33 2.05138 -0.00000 0.00000 -0.00000 0.00000 2.05138 R34 2.58512 -0.00000 -0.00000 0.00000 -0.00000 2.58512 R35 2.04095 0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 -0.00000 -0.00000 0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 -0.00000 0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 -0.00000 0.00000 -0.00000 2.64617 R39 2.61854 0.00000 0.00000 -0.00000 0.00000 2.61854 R40 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 -0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 -0.00000 0.00000 2.71818 R45 2.62076 0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 0.00000 0.00000 -0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 0.00000 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-0.00131 D109 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.992766D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584663 5.330245 7.265222 2 9 0 -1.125425 7.963622 3.821237 3 9 0 3.877686 9.621055 3.833773 4 8 0 3.100409 5.639143 4.899517 5 1 0 3.273692 5.388920 3.970153 6 7 0 5.295553 7.402846 0.961013 7 7 0 4.412873 6.002113 2.487229 8 7 0 4.967167 7.072512 3.096486 9 7 0 2.037922 7.548859 8.475191 10 7 0 -0.336817 9.378630 15.477729 11 6 0 4.632025 6.248147 1.207803 12 6 0 5.484375 7.896158 2.171178 13 6 0 4.926709 7.188473 4.545409 14 6 0 3.519869 6.944324 5.056012 15 6 0 2.407637 8.020038 4.911259 16 6 0 1.048159 7.531958 4.566390 17 6 0 0.103971 8.391314 4.139997 18 6 0 0.340253 9.823132 4.264350 19 6 0 1.629360 10.190989 4.202195 20 6 0 2.656444 9.360457 4.347688 21 6 0 3.044779 7.597287 6.287411 22 6 0 2.261861 6.935262 7.351268 23 6 0 0.958201 5.544099 8.847045 24 6 0 1.299542 6.773123 9.341387 25 6 0 0.947525 7.316333 10.666804 26 6 0 0.338317 6.517535 11.643070 27 6 0 0.004289 7.043594 12.880721 28 6 0 0.282816 8.386629 13.160057 29 6 0 0.896426 9.193135 12.195989 30 6 0 1.225048 8.657208 10.959810 31 6 0 -0.060423 8.936591 14.444080 32 1 0 4.301022 5.570808 0.434175 33 1 0 5.970546 8.826999 2.424541 34 1 0 0.817731 6.479327 4.673712 35 1 0 -0.478065 10.458538 4.597209 36 1 0 3.667899 8.390618 6.688347 37 1 0 0.377341 4.763361 9.315553 38 1 0 0.129534 5.472178 11.442385 39 1 0 -0.466230 6.422542 13.634548 40 1 0 1.110420 10.232203 12.420031 41 1 0 1.700315 9.271534 10.204373 42 1 0 5.298533 8.173804 4.816155 43 1 0 5.571048 6.420359 4.982498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112757 0.000000 3 F 5.953473 5.270519 0.000000 4 O 2.826564 4.942021 4.194711 0.000000 5 H 3.703207 5.099363 4.277193 0.977934 0.000000 6 N 7.603251 7.051547 3.896607 4.841603 4.147136 7 N 5.592798 6.024935 3.898250 2.770098 1.967943 8 N 5.644040 6.199921 2.868037 2.964836 2.542761 9 N 2.567434 5.642525 5.405690 4.190626 5.146633 10 N 9.355575 11.768516 12.385577 11.734431 12.703460 11 C 6.842607 6.551421 4.340652 4.042955 3.195921 12 C 6.909482 6.812981 2.884604 4.268635 3.796007 13 C 4.692511 6.144397 2.743052 2.420989 2.510334 14 C 3.351250 4.913492 2.964253 1.379832 1.912844 15 C 3.667889 3.697818 2.425959 2.479664 2.925494 16 C 3.524069 2.337960 3.592670 2.811664 3.146603 17 C 4.618400 1.340128 3.980825 4.138835 4.369250 18 C 5.544351 2.408805 3.569267 5.052491 5.324834 19 C 5.745516 3.563023 2.348516 4.834206 5.081095 20 C 5.089531 4.065813 1.350353 3.788113 4.036909 21 C 2.868366 4.858685 3.287813 2.400765 3.209201 22 C 1.744156 4.999236 4.711385 2.897270 3.853170 23 C 1.714746 5.954355 7.090689 4.492335 5.400895 24 C 2.544338 6.145715 6.715010 4.925368 5.887567 25 C 3.990144 7.181775 7.783823 6.380398 7.346503 26 C 4.704104 8.087941 9.118338 7.340043 8.292398 27 C 6.080048 9.175890 10.173189 8.675141 9.634582 28 C 6.766489 9.453869 10.071071 9.150084 10.118594 29 C 6.301433 8.702647 8.888064 8.409929 9.369516 30 C 4.984775 7.547517 7.664587 7.025159 7.983355 31 C 8.200490 10.720340 11.338245 10.581243 11.550127 32 H 7.355248 6.829647 5.304808 4.624437 3.686683 33 H 7.409146 7.283474 2.645094 4.952335 4.634902 34 H 2.936749 2.589537 4.465343 2.442850 2.777720 35 H 6.137794 2.691805 4.500753 6.010277 6.337973 36 H 3.746803 5.601661 3.115539 3.330552 4.068681 37 H 2.445985 6.533566 8.117852 5.261508 6.111749 38 H 4.425634 8.115671 9.442076 7.187705 8.107214 39 H 6.779941 9.955428 11.187283 9.467598 10.414218 40 H 7.129247 9.169773 9.041852 9.034069 9.976852 41 H 4.917900 7.102103 6.741488 6.579972 7.511039 42 H 5.279827 6.503943 2.253534 3.356070 3.545599 43 H 4.721275 6.969430 3.798882 2.592536 2.714139 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191236 6.624840 6.143114 0.000000 10 N 15.695935 14.237750 13.665490 7.617282 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431141 12 C 1.320421 2.198957 1.342420 7.192999 14.599599 13 C 3.609695 2.430552 1.454119 4.890619 12.329523 14 C 4.486905 2.878170 2.439436 3.775237 11.375942 15 C 4.932082 3.737501 3.277561 3.613905 11.001277 16 C 5.572770 4.240830 4.210740 4.032200 11.152833 17 C 6.167295 5.196784 5.145759 4.821183 11.389173 18 C 6.428438 5.860425 5.508008 5.077951 11.242593 19 C 5.632048 5.313730 4.699834 5.040463 11.474470 20 C 4.718761 4.221946 3.484199 4.549806 11.525526 21 C 5.785699 4.342539 3.762044 2.408835 9.953407 22 C 7.089237 5.399676 5.043877 1.299943 8.874826 23 C 9.190053 7.252020 7.174733 2.307192 7.768312 24 C 9.305661 7.567481 7.248442 1.377414 6.864476 25 C 10.635563 8.980048 8.574771 2.458903 5.389583 26 C 11.809500 10.034794 9.735417 3.740019 4.831799 27 C 13.046301 11.337767 10.970973 4.878488 3.509017 28 C 13.225432 11.689848 11.177903 5.072497 2.596077 29 C 12.197628 10.807777 10.191611 4.225044 3.510715 30 C 10.868228 9.433790 8.851361 2.839460 4.834405 31 C 14.588761 13.099153 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584419 16.196222 33 H 2.150754 3.226493 2.129907 7.328679 14.507683 34 H 5.889645 4.234795 4.478541 4.133280 11.245698 35 H 7.476218 6.944999 6.585430 5.462157 10.934892 36 H 6.035504 4.889718 4.040665 2.560897 9.709127 37 H 10.047588 8.027828 8.066937 3.350035 7.731957 38 H 11.843749 9.940958 9.778435 4.093750 5.635766 39 H 13.956276 12.175596 11.874133 5.844513 3.486047 40 H 12.523166 11.289837 10.572920 4.860284 3.488925 41 H 10.092444 8.809166 8.125890 2.464073 5.654172 42 H 3.931476 3.305228 2.068794 4.940717 12.119321 43 H 4.148918 2.782565 2.084950 5.094644 12.401779 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617670 1.516418 0.000000 15 C 4.669378 4.121857 2.677886 1.554084 0.000000 16 C 5.076650 5.054670 3.893786 2.587353 1.485037 17 C 5.804670 5.750667 4.986982 3.821155 2.457553 18 C 6.367284 5.878485 5.296792 4.361678 2.818460 19 C 5.790369 4.924674 4.472741 3.852773 2.412781 20 C 4.842342 3.857274 3.148129 2.661753 1.475209 21 C 5.490168 4.794197 2.596799 1.472554 1.574314 22 C 6.620572 6.175860 3.877935 2.617416 2.674254 23 C 8.505921 8.401526 6.079235 4.784841 4.870478 24 C 8.805466 8.377705 6.027460 4.829452 4.733784 25 C 10.207314 9.648568 7.302173 6.183553 5.979417 26 C 11.287306 10.867347 8.478225 7.327602 7.201172 27 C 12.581959 12.060369 9.681355 8.578766 8.381041 28 C 12.897484 12.167672 9.859690 8.845016 8.525956 29 C 11.973633 11.100822 8.876555 7.932142 7.531746 30 C 10.607200 9.795974 7.550101 6.561631 6.195923 31 C 14.298455 13.507457 11.221011 10.243214 9.889694 32 H 1.080210 3.134448 4.462126 4.884478 5.443154 33 H 3.150011 1.080287 2.876186 4.058931 4.419194 34 H 5.158954 5.481574 4.171697 2.768380 2.226661 35 H 7.438312 6.928355 6.317246 5.342628 3.791066 36 H 5.962892 4.893760 2.760786 2.185909 2.209894 37 H 9.275911 9.324071 7.023688 5.725012 5.841733 38 H 11.208087 10.977489 8.574779 7.378844 7.371360 39 H 13.433042 12.999619 10.596363 9.473781 9.322386 40 H 12.409209 11.385410 9.264882 8.416910 7.934614 41 H 9.933482 8.985710 6.839053 5.935681 5.484852 42 H 4.143982 2.665994 1.087397 2.175499 2.896544 43 H 3.893551 3.176321 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746065 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726958 4.044951 3.616466 2.649925 22 C 3.095911 4.133865 4.643430 4.573453 3.880562 23 C 4.720559 5.567104 6.300245 6.604443 6.139449 24 C 4.841448 5.576952 5.999925 6.180767 5.785544 25 C 6.105053 6.668311 6.902481 7.107722 6.857848 26 C 7.184172 7.737058 8.085326 8.398076 8.165691 27 C 8.393823 8.844577 9.059832 9.373567 9.231166 28 C 8.669909 9.021834 9.011129 9.236460 9.178251 29 C 7.809821 8.134489 7.976035 8.089107 8.044966 30 C 6.494096 6.916456 6.853570 6.941276 6.801736 31 C 10.038461 10.319810 10.226114 10.455864 10.464136 32 H 5.612703 6.269259 6.959899 6.533133 5.690490 33 H 5.522186 6.127750 6.006445 4.885327 3.868636 34 H 1.082889 2.109503 3.402440 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381286 4.359024 3.684824 2.728061 37 H 5.538020 6.326385 7.149637 7.561291 7.141938 38 H 7.236426 7.864278 8.396392 8.771374 8.475772 39 H 9.260436 9.713274 10.000753 10.371209 10.228793 40 H 8.305111 8.541708 8.202173 8.234308 8.265159 41 H 5.936184 6.332437 6.118652 6.072609 5.934884 42 H 4.305813 5.242897 5.254457 4.231880 2.933981 43 H 4.676037 5.872257 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097038 4.721660 3.024829 2.507393 1.400824 27 C 7.281681 5.973543 4.407831 3.778586 2.421881 28 C 7.448809 6.305959 5.209433 4.268416 2.793507 29 C 6.486404 5.516676 4.953252 3.764002 2.421447 30 C 5.125052 4.130575 3.771794 2.484878 1.400292 31 C 8.829907 7.726985 6.623699 5.706800 4.231903 32 H 6.320217 7.339353 9.052710 9.475911 10.908689 33 H 4.999408 6.450245 8.783484 8.595316 9.769737 34 H 2.968771 3.076150 4.279146 4.701665 6.052650 35 H 4.842929 5.244569 6.653997 6.264934 6.981815 36 H 1.085542 2.129428 4.483872 3.906920 4.937878 37 H 4.931125 3.482382 1.080023 2.211394 2.944258 38 H 6.291938 4.839904 2.725371 2.734148 2.161375 39 H 8.227249 6.869132 5.071573 4.655329 3.406622 40 H 6.949356 6.155322 5.896416 4.634550 3.406265 41 H 4.466909 3.730108 4.035696 2.673466 2.145541 42 H 2.752522 4.145137 6.480888 6.199320 7.341432 43 H 3.077336 4.102063 6.081194 6.113111 7.381807 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789964 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249435 13.639022 12.769213 11.391948 33 H 11.047031 12.169982 12.157118 11.016440 9.767262 34 H 6.985932 8.266503 8.714470 7.997224 6.665141 35 H 8.114317 8.972796 8.842743 7.825083 6.828475 36 H 6.256503 7.319973 7.303549 6.217653 4.927878 37 H 2.914788 4.248418 5.283675 5.309356 4.310943 38 H 1.084729 2.133974 3.386432 3.873185 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599636 9.713064 9.737732 8.653296 7.387250 43 H 8.470781 9.682931 9.934994 9.031879 7.721365 31 32 33 34 35 31 C 0.000000 32 H 15.054173 0.000000 33 H 13.448194 4.165531 0.000000 34 H 10.112833 5.561691 6.092770 0.000000 35 H 9.972542 8.003776 6.997642 4.185578 0.000000 36 H 8.622636 6.889619 4.865456 3.979352 5.083125 37 H 6.626407 9.743004 9.761308 4.968417 7.445101 38 H 4.587855 11.772499 11.255832 6.877710 8.490547 39 H 2.672164 14.060655 13.148299 9.052534 9.897621 40 H 2.673248 13.250257 11.202913 8.612503 7.985678 41 H 4.602988 10.766421 8.885847 6.258082 6.131443 42 H 11.045234 5.193492 2.568673 4.792612 6.215869 43 H 11.294531 4.798119 3.534778 4.763702 7.283344 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605921 2.255492 0.000000 39 H 8.319498 4.703001 2.462460 0.000000 40 H 6.540973 6.331147 4.957396 4.298185 0.000000 41 H 4.124298 4.781620 4.293615 4.957497 2.485961 42 H 2.492204 7.489581 8.827472 10.680050 8.921672 43 H 3.227045 6.963878 8.499369 10.550200 9.473345 41 42 43 41 H 0.000000 42 H 6.571536 0.000000 43 H 7.097870 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256895 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7054409053 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000011 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1771. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2152 427. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 2480 2422. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001539 -0.000000413 -0.000000099 2 9 -0.000000662 -0.000002005 0.000000389 3 9 -0.000001751 0.000001342 -0.000000034 4 8 0.000001054 0.000000750 -0.000000232 5 1 0.000001137 0.000000938 -0.000000287 6 7 -0.000000573 0.000002519 -0.000000395 7 7 0.000000589 0.000001813 -0.000000357 8 7 -0.000000103 0.000002139 -0.000000380 9 7 0.000000203 -0.000000203 0.000000060 10 7 -0.000000212 -0.000002259 0.000000426 11 6 0.000000239 0.000002026 -0.000000366 12 6 -0.000000767 0.000002542 -0.000000325 13 6 -0.000000014 0.000002005 -0.000000355 14 6 0.000000249 0.000001129 -0.000000202 15 6 -0.000000568 0.000000291 -0.000000066 16 6 -0.000000184 -0.000000594 0.000000156 17 6 -0.000000829 -0.000001204 0.000000306 18 6 -0.000001781 -0.000001039 0.000000350 19 6 -0.000001978 -0.000000175 0.000000229 20 6 -0.000001492 0.000000505 0.000000071 21 6 -0.000000074 0.000000623 -0.000000064 22 6 0.000000497 0.000000028 -0.000000074 23 6 0.000001594 -0.000000910 0.000000014 24 6 0.000000822 -0.000000741 0.000000053 25 6 0.000000616 -0.000001076 0.000000116 26 6 0.000001285 -0.000001546 0.000000102 27 6 0.000001058 -0.000001888 0.000000204 28 6 0.000000180 -0.000001685 0.000000288 29 6 -0.000000453 -0.000001192 0.000000224 30 6 -0.000000253 -0.000000930 0.000000157 31 6 -0.000000033 -0.000001992 0.000000373 32 1 0.000000609 0.000001876 -0.000000393 33 1 -0.000001354 0.000002856 -0.000000364 34 1 0.000000481 -0.000000741 0.000000076 35 1 -0.000002215 -0.000001586 0.000000513 36 1 -0.000000569 0.000001023 -0.000000128 37 1 0.000002169 -0.000001360 0.000000009 38 1 0.000001947 -0.000001670 0.000000095 39 1 0.000001560 -0.000002233 0.000000234 40 1 -0.000001135 -0.000001070 0.000000301 41 1 -0.000000756 -0.000000535 0.000000173 42 1 -0.000000630 0.000002229 -0.000000324 43 1 0.000000555 0.000002410 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002856 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 0.000000058 RMS 0.000000017 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 67 DE= -3.50D-11 DEPred=-1.99D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00188 0.00233 0.00350 0.01057 0.01106 Eigenvalues --- 0.01307 0.01569 0.01599 0.01701 0.01799 Eigenvalues --- 0.01851 0.01888 0.01953 0.02048 0.02092 Eigenvalues --- 0.02111 0.02146 0.02155 0.02188 0.02197 Eigenvalues --- 0.02207 0.02218 0.02267 0.02391 0.02417 Eigenvalues --- 0.02509 0.02556 0.02558 0.02608 0.02674 Eigenvalues --- 0.03237 0.03342 0.04752 0.05358 0.05745 Eigenvalues --- 0.05911 0.06029 0.06588 0.07321 0.07534 Eigenvalues --- 0.08276 0.09099 0.09318 0.10332 0.12368 Eigenvalues --- 0.13140 0.13975 0.15799 0.15889 0.15993 Eigenvalues --- 0.16000 0.16005 0.16010 0.16064 0.16136 Eigenvalues --- 0.16595 0.17029 0.17818 0.20677 0.21377 Eigenvalues --- 0.21993 0.22197 0.22878 0.23071 0.23755 Eigenvalues --- 0.23802 0.24238 0.24368 0.24602 0.24986 Eigenvalues --- 0.25029 0.25495 0.26060 0.26763 0.28398 Eigenvalues --- 0.29323 0.29942 0.30910 0.31305 0.32994 Eigenvalues --- 0.33213 0.33505 0.34360 0.34665 0.34989 Eigenvalues --- 0.35111 0.35225 0.35277 0.35374 0.35405 Eigenvalues --- 0.35439 0.35546 0.35579 0.35711 0.35913 Eigenvalues --- 0.36035 0.36241 0.37146 0.40077 0.42198 Eigenvalues --- 0.42507 0.43694 0.45789 0.46297 0.46309 Eigenvalues --- 0.46971 0.47838 0.48324 0.49025 0.49608 Eigenvalues --- 0.50852 0.51249 0.52019 0.52906 0.53909 Eigenvalues --- 0.54933 0.55511 0.57007 0.58943 0.60910 Eigenvalues --- 0.64792 0.67764 1.29897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.72575869D-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= 1.87612971D-03 Skip linear search -- no minimum in search direction. 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 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 0.00000 0.00000 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2.04095 -0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 -0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 -0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 -0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A7 2.27655 -0.00000 0.00000 0.00000 0.00000 2.27656 A8 1.95004 -0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 -0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 -0.00000 0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 -0.00000 0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A18 1.95982 -0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87436 0.00000 0.00000 -0.00000 -0.00000 1.87436 A20 1.91286 0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97810 0.00000 0.00000 -0.00000 -0.00000 1.97810 A22 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A23 2.00006 -0.00000 0.00000 -0.00000 -0.00000 2.00006 A24 2.11901 -0.00000 0.00000 0.00000 0.00000 2.11901 A25 2.10540 0.00000 0.00000 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-0.00000 -0.00597 D96 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D99 3.12778 -0.00000 0.00000 -0.00000 -0.00000 3.12778 D100 -0.00892 -0.00000 0.00000 -0.00000 -0.00000 -0.00892 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13538 D104 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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 0.000013 0.000004 NO Predicted change in Energy=-2.888812D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584646 5.330253 7.265216 2 9 0 -1.125423 7.963630 3.821221 3 9 0 3.877692 9.621057 3.833779 4 8 0 3.100403 5.639145 4.899517 5 1 0 3.273692 5.388919 3.970155 6 7 0 5.295553 7.402841 0.961017 7 7 0 4.412884 6.002103 2.487235 8 7 0 4.967169 7.072508 3.096490 9 7 0 2.037919 7.548861 8.475191 10 7 0 -0.336804 9.378621 15.477738 11 6 0 4.632035 6.248137 1.207809 12 6 0 5.484371 7.896157 2.171181 13 6 0 4.926708 7.188471 4.545413 14 6 0 3.519866 6.944325 5.056013 15 6 0 2.407635 8.020041 4.911256 16 6 0 1.048158 7.531963 4.566383 17 6 0 0.103973 8.391321 4.139986 18 6 0 0.340257 9.823139 4.264338 19 6 0 1.629365 10.190994 4.202188 20 6 0 2.656447 9.360460 4.347687 21 6 0 3.044773 7.597289 6.287411 22 6 0 2.261853 6.935266 7.351266 23 6 0 0.958187 5.544105 8.847040 24 6 0 1.299536 6.773126 9.341386 25 6 0 0.947523 7.316333 10.666805 26 6 0 0.338335 6.517529 11.643077 27 6 0 0.004310 7.043585 12.880730 28 6 0 0.282822 8.386625 13.160062 29 6 0 0.896414 9.193137 12.195988 30 6 0 1.225032 8.657212 10.959806 31 6 0 -0.060413 8.936583 14.444087 32 1 0 4.301038 5.570793 0.434181 33 1 0 5.970534 8.827002 2.424543 34 1 0 0.817727 6.479332 4.673705 35 1 0 -0.478061 10.458546 4.597194 36 1 0 3.667893 8.390620 6.688347 37 1 0 0.377322 4.763370 9.315546 38 1 0 0.129565 5.472168 11.442396 39 1 0 -0.466194 6.422528 13.634563 40 1 0 1.110397 10.232208 12.420027 41 1 0 1.700285 9.271543 10.204365 42 1 0 5.298533 8.173801 4.816159 43 1 0 5.571044 6.420355 4.982504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112754 0.000000 3 F 5.953471 5.270520 0.000000 4 O 2.826564 4.942020 4.194711 0.000000 5 H 3.703207 5.099366 4.277196 0.977934 0.000000 6 N 7.603248 7.051538 3.896610 4.841600 4.147133 7 N 5.592800 6.024944 3.898261 2.770099 1.967944 8 N 5.644040 6.199920 2.868040 2.964836 2.542759 9 N 2.567434 5.642535 5.405689 4.190625 5.146633 10 N 9.355575 11.768539 12.385578 11.734430 12.703459 11 C 6.842607 6.551424 4.340661 4.042954 3.195920 12 C 6.909479 6.812969 2.884601 4.268632 3.796004 13 C 4.692513 6.144397 2.743051 2.420989 2.510332 14 C 3.351250 4.913492 2.964252 1.379832 1.912845 15 C 3.667887 3.697818 2.425959 2.479664 2.925497 16 C 3.524066 2.337960 3.592671 2.811663 3.146606 17 C 4.618397 1.340128 3.980825 4.138835 4.369254 18 C 5.544348 2.408805 3.569267 5.052491 5.324837 19 C 5.745514 3.563024 2.348516 4.834206 5.081099 20 C 5.089528 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858686 3.287811 2.400765 3.209202 22 C 1.744156 4.999239 4.711383 2.897270 3.853170 23 C 1.714746 5.954359 7.090687 4.492334 5.400895 24 C 2.544338 6.145726 6.715008 4.925367 5.887567 25 C 3.990144 7.181791 7.783822 6.380397 7.346503 26 C 4.704103 8.087968 9.118337 7.340040 8.292395 27 C 6.080047 9.175919 10.173189 8.675138 9.634580 28 C 6.766489 9.453890 10.071071 9.150083 10.118594 29 C 6.301432 8.702656 8.888063 8.409929 9.369517 30 C 4.984775 7.547522 7.664585 7.025159 7.983356 31 C 8.200490 10.720362 11.338245 10.581242 11.550127 32 H 7.355248 6.829655 5.304820 4.624437 3.686683 33 H 7.409142 7.283456 2.645082 4.952331 4.634898 34 H 2.936746 2.589537 4.465343 2.442850 2.777723 35 H 6.137792 2.691805 4.500753 6.010277 6.337976 36 H 3.746804 5.601661 3.115534 3.330551 4.068681 37 H 2.445985 6.533568 8.117850 5.261508 6.111749 38 H 4.425634 8.115706 9.442075 7.187699 8.107210 39 H 6.779941 9.955463 11.187283 9.467594 10.414215 40 H 7.129246 9.169776 9.041852 9.034070 9.976854 41 H 4.917900 7.102097 6.741485 6.579974 7.511042 42 H 5.279829 6.503943 2.253532 3.356070 3.545598 43 H 4.721278 6.969429 3.798881 2.592536 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624843 6.143114 0.000000 10 N 15.695934 14.237752 13.665489 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431143 12 C 1.320421 2.198957 1.342420 7.192995 14.599597 13 C 3.609695 2.430552 1.454119 4.890618 12.329520 14 C 4.486903 2.878174 2.439436 3.775236 11.375942 15 C 4.932079 3.737510 3.277562 3.613908 11.001283 16 C 5.572765 4.240838 4.210740 4.032206 11.152844 17 C 6.167288 5.196793 5.145758 4.821192 11.389191 18 C 6.428432 5.860435 5.508008 5.077960 11.242613 19 C 5.632044 5.313741 4.699836 5.040470 11.474485 20 C 4.718760 4.221956 3.484201 4.549809 11.525533 21 C 5.785697 4.342543 3.762044 2.408835 9.953408 22 C 7.089235 5.399679 5.043877 1.299943 8.874827 23 C 9.190050 7.252022 7.174732 2.307192 7.768311 24 C 9.305659 7.567483 7.248441 1.377413 6.864476 25 C 10.635562 8.980050 8.574769 2.458903 5.389583 26 C 11.809497 10.034793 9.735413 3.740018 4.831799 27 C 13.046298 11.337767 10.970969 4.878488 3.509017 28 C 13.225430 11.689850 11.177902 5.072497 2.596077 29 C 12.197629 10.807781 10.191613 4.225045 3.510715 30 C 10.868228 9.433794 8.851363 2.839461 4.834405 31 C 14.588760 13.099155 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196226 33 H 2.150754 3.226493 2.129907 7.328673 14.507678 34 H 5.889639 4.234802 4.478541 4.133286 11.245708 35 H 7.476212 6.945009 6.585430 5.462169 10.934918 36 H 6.035503 4.889721 4.040665 2.560895 9.709127 37 H 10.047585 8.027830 8.066937 3.350035 7.731955 38 H 11.843742 9.940954 9.778427 4.093748 5.635766 39 H 13.956272 12.175594 11.874127 5.844512 3.486047 40 H 12.523169 11.289843 10.572924 4.860286 3.488925 41 H 10.092447 8.809173 8.125895 2.464076 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119319 43 H 4.148919 2.782560 2.084950 5.094640 12.401772 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617667 1.516418 0.000000 15 C 4.669381 4.121851 2.677887 1.554084 0.000000 16 C 5.076653 5.054662 3.893786 2.587353 1.485037 17 C 5.804674 5.750657 4.986982 3.821155 2.457553 18 C 6.367289 5.878475 5.296792 4.361677 2.818460 19 C 5.790376 4.924666 4.472741 3.852774 2.412782 20 C 4.842349 3.857268 3.148130 2.661753 1.475209 21 C 5.490170 4.794194 2.596799 1.472554 1.574314 22 C 6.620572 6.175857 3.877935 2.617416 2.674255 23 C 8.505920 8.401522 6.079235 4.784841 4.870478 24 C 8.805467 8.377701 6.027458 4.829451 4.733786 25 C 10.207315 9.648564 7.302171 6.183553 5.979420 26 C 11.287305 10.867341 8.478217 7.327599 7.201178 27 C 12.581958 12.060364 9.681348 8.578764 8.381047 28 C 12.897486 12.167669 9.859687 8.845015 8.525961 29 C 11.973636 11.100822 8.876556 7.932143 7.531750 30 C 10.607204 9.795974 7.550103 6.561633 6.195926 31 C 14.298457 13.507454 11.221008 10.243214 9.889700 32 H 1.080210 3.134448 4.462126 4.884480 5.443160 33 H 3.150011 1.080287 2.876186 4.058926 4.419183 34 H 5.158956 5.481567 4.171697 2.768380 2.226661 35 H 7.438317 6.928345 6.317246 5.342629 3.791066 36 H 5.962894 4.893758 2.760787 2.185908 2.209894 37 H 9.275911 9.324068 7.023688 5.725013 5.841733 38 H 11.208083 10.977480 8.574768 7.378839 7.371366 39 H 13.433040 12.999612 10.596353 9.473778 9.322393 40 H 12.409214 11.385412 9.264886 8.416912 7.934617 41 H 9.933487 8.985712 6.839059 5.935684 5.484852 42 H 4.143982 2.665994 1.087397 2.175499 2.896545 43 H 3.893549 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726959 4.044952 3.616467 2.649924 22 C 3.095913 4.133868 4.643433 4.573456 3.880562 23 C 4.720561 5.567107 6.300248 6.604446 6.139449 24 C 4.841454 5.576961 5.999934 6.180774 5.785546 25 C 6.105061 6.668324 6.902494 7.107732 6.857851 26 C 7.184186 7.737080 8.085348 8.398091 8.165698 27 C 8.393837 8.844600 9.059856 9.373584 9.231174 28 C 8.669919 9.021851 9.011147 9.236473 9.178257 29 C 7.809826 8.134497 7.976044 8.089114 8.044970 30 C 6.494099 6.916461 6.853576 6.941281 6.801737 31 C 10.038472 10.319827 10.226133 10.455878 10.464143 32 H 5.612710 6.269268 6.959909 6.533143 5.690499 33 H 5.522172 6.127732 6.006426 4.885309 3.868622 34 H 1.082889 2.109503 3.402440 3.828513 3.433376 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381287 4.359024 3.684824 2.728059 37 H 5.538021 6.326387 7.149639 7.561292 7.141937 38 H 7.236444 7.864305 8.396419 8.771392 8.475779 39 H 9.260453 9.713302 10.000781 10.371229 10.228802 40 H 8.305113 8.541712 8.202177 8.234312 8.265161 41 H 5.936181 6.332432 6.118648 6.072606 5.934882 42 H 4.305813 5.242898 5.254457 4.231881 2.933981 43 H 4.676037 5.872257 6.281387 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097037 4.721659 3.024829 2.507393 1.400824 27 C 7.281680 5.973542 4.407831 3.778586 2.421881 28 C 7.448809 6.305959 5.209433 4.268415 2.793507 29 C 6.486406 5.516677 4.953251 3.764002 2.421447 30 C 5.125054 4.130576 3.771793 2.484878 1.400292 31 C 8.829907 7.726985 6.623698 5.706800 4.231903 32 H 6.320220 7.339355 9.052711 9.475913 10.908692 33 H 4.999402 6.450239 8.783480 8.595310 9.769731 34 H 2.968772 3.076152 4.279148 4.701670 6.052658 35 H 4.842931 5.244573 6.654001 6.264945 6.981831 36 H 1.085542 2.129428 4.483872 3.906919 4.937877 37 H 4.931125 3.482382 1.080023 2.211394 2.944257 38 H 6.291935 4.839901 2.725373 2.734148 2.161375 39 H 8.227247 6.869131 5.071573 4.655329 3.406622 40 H 6.949359 6.155324 5.896414 4.634550 3.406265 41 H 4.466912 3.730110 4.035694 2.673466 2.145541 42 H 2.752523 4.145137 6.480888 6.199319 7.341430 43 H 3.077336 4.102062 6.081193 6.113108 7.381802 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249437 13.639025 12.769218 11.391953 33 H 11.047023 12.169974 12.157112 11.016437 9.767259 34 H 6.985945 8.266517 8.714479 7.997229 6.665143 35 H 8.114345 8.972826 8.842766 7.825095 6.828482 36 H 6.256499 7.319969 7.303548 6.217655 4.927880 37 H 2.914789 4.248418 5.283674 5.309353 4.310941 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599629 9.713058 9.737729 8.653298 7.387253 43 H 8.470769 9.682919 9.934987 9.031879 7.721366 31 32 33 34 35 31 C 0.000000 32 H 15.054177 0.000000 33 H 13.448188 4.165531 0.000000 34 H 10.112842 5.561695 6.092758 0.000000 35 H 9.972568 8.003786 6.997623 4.185578 0.000000 36 H 8.622635 6.889622 4.865451 3.979353 5.083127 37 H 6.626406 9.743004 9.761304 4.968418 7.445103 38 H 4.587855 11.772498 11.255821 6.877727 8.490581 39 H 2.672164 14.060655 13.148289 9.052550 9.897657 40 H 2.673248 13.250263 11.202912 8.612505 7.985684 41 H 4.602988 10.766427 8.885847 6.258079 6.131438 42 H 11.045232 5.193493 2.568674 4.792612 6.215870 43 H 11.294524 4.798115 3.534785 4.763701 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605914 2.255497 0.000000 39 H 8.319493 4.703002 2.462460 0.000000 40 H 6.540977 6.331144 4.957396 4.298185 0.000000 41 H 4.124304 4.781616 4.293615 4.957497 2.485961 42 H 2.492205 7.489582 8.827461 10.680041 8.921678 43 H 3.227046 6.963879 8.499350 10.550184 9.473349 41 42 43 41 H 0.000000 42 H 6.571544 0.000000 43 H 7.097878 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7051609010 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000025 0.000017 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1998. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2121 1807. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1998. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2303 1638. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001571 -0.000000407 -0.000000069 2 9 -0.000000600 -0.000001980 0.000000406 3 9 -0.000001708 0.000001358 -0.000000070 4 8 0.000001083 0.000000752 -0.000000220 5 1 0.000001126 0.000000960 -0.000000306 6 7 -0.000000557 0.000002452 -0.000000328 7 7 0.000000484 0.000001842 -0.000000363 8 7 -0.000000092 0.000002088 -0.000000386 9 7 0.000000164 -0.000000193 0.000000002 10 7 -0.000000203 -0.000002256 0.000000387 11 6 0.000000228 0.000002058 -0.000000435 12 6 -0.000000710 0.000002596 -0.000000345 13 6 0.000000025 0.000002018 -0.000000331 14 6 0.000000205 0.000001009 -0.000000213 15 6 -0.000000523 0.000000305 0.000000025 16 6 -0.000000216 -0.000000598 0.000000117 17 6 -0.000000853 -0.000001187 0.000000292 18 6 -0.000001796 -0.000000982 0.000000374 19 6 -0.000002109 -0.000000271 0.000000273 20 6 -0.000001447 0.000000560 0.000000026 21 6 -0.000000077 0.000000667 -0.000000123 22 6 0.000000498 0.000000028 -0.000000065 23 6 0.000001594 -0.000000941 0.000000051 24 6 0.000000825 -0.000000743 0.000000043 25 6 0.000000619 -0.000001084 0.000000120 26 6 0.000001279 -0.000001528 0.000000111 27 6 0.000001026 -0.000002054 0.000000129 28 6 0.000000215 -0.000001685 0.000000203 29 6 -0.000000381 -0.000001140 0.000000115 30 6 -0.000000234 -0.000000933 0.000000163 31 6 -0.000000105 -0.000001922 0.000000595 32 1 0.000000586 0.000001878 -0.000000378 33 1 -0.000001330 0.000002849 -0.000000359 34 1 0.000000477 -0.000000751 0.000000084 35 1 -0.000002183 -0.000001617 0.000000494 36 1 -0.000000557 0.000001013 -0.000000111 37 1 0.000002177 -0.000001365 0.000000002 38 1 0.000001924 -0.000001656 0.000000101 39 1 0.000001536 -0.000002223 0.000000260 40 1 -0.000001134 -0.000001050 0.000000329 41 1 -0.000000751 -0.000000536 0.000000194 42 1 -0.000000630 0.000002249 -0.000000328 43 1 0.000000554 0.000002421 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002849 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 0.000000247 RMS 0.000000033 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 68 DE= 5.00D-12 DEPred=-2.89D-12 R=-1.73D+00 Trust test=-1.73D+00 RLast= 5.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00202 0.00232 0.00373 0.01051 0.01128 Eigenvalues --- 0.01311 0.01564 0.01601 0.01715 0.01799 Eigenvalues --- 0.01844 0.01888 0.01955 0.02049 0.02092 Eigenvalues --- 0.02111 0.02146 0.02155 0.02189 0.02198 Eigenvalues --- 0.02207 0.02218 0.02268 0.02386 0.02418 Eigenvalues --- 0.02508 0.02549 0.02559 0.02613 0.02670 Eigenvalues --- 0.03223 0.03360 0.04739 0.05324 0.05749 Eigenvalues --- 0.05888 0.05964 0.06566 0.07299 0.07509 Eigenvalues --- 0.08248 0.09114 0.09312 0.10475 0.12474 Eigenvalues --- 0.13155 0.14103 0.15803 0.15883 0.15997 Eigenvalues --- 0.15999 0.16006 0.16009 0.16058 0.16119 Eigenvalues --- 0.16568 0.17001 0.17821 0.20670 0.21460 Eigenvalues --- 0.21997 0.22227 0.22841 0.22995 0.23731 Eigenvalues --- 0.23808 0.24240 0.24366 0.24589 0.24983 Eigenvalues --- 0.25054 0.25526 0.26059 0.26618 0.28415 Eigenvalues --- 0.29353 0.29928 0.30763 0.31420 0.33061 Eigenvalues --- 0.33218 0.33579 0.34341 0.34662 0.34997 Eigenvalues --- 0.35115 0.35220 0.35271 0.35372 0.35404 Eigenvalues --- 0.35439 0.35538 0.35576 0.35702 0.35914 Eigenvalues --- 0.36032 0.36230 0.37225 0.39911 0.42192 Eigenvalues --- 0.42507 0.43770 0.45782 0.45974 0.46375 Eigenvalues --- 0.46898 0.47824 0.48287 0.48834 0.49486 Eigenvalues --- 0.50854 0.51144 0.52000 0.52918 0.53907 Eigenvalues --- 0.54929 0.55562 0.56988 0.58924 0.61036 Eigenvalues --- 0.64782 0.67833 1.29899 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.44359337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.02467211D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 -0.00000 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2.04095 -0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 -0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 0.00000 0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 -0.00000 0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 0.00000 0.00000 0.00000 0.00000 1.79382 A5 1.91075 0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27656 -0.00000 0.00000 -0.00000 -0.00000 2.27655 A8 1.95004 0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 -0.00000 0.00000 -0.00000 -0.00000 2.00036 A10 2.15819 0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A12 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 0.00000 0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 -0.00000 0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87436 -0.00000 0.00000 -0.00000 -0.00000 1.87436 A20 1.91286 -0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97810 -0.00000 0.00000 -0.00000 -0.00000 1.97810 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00006 0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 0.00000 0.00000 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0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12778 0.00000 0.00000 0.00000 0.00000 3.12778 D100 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D103 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000073 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.102784D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584674 5.330240 7.265226 2 9 0 -1.125423 7.963622 3.821245 3 9 0 3.877691 9.621054 3.833779 4 8 0 3.100411 5.639140 4.899516 5 1 0 3.273688 5.388920 3.970151 6 7 0 5.295547 7.402853 0.961010 7 7 0 4.412859 6.002121 2.487222 8 7 0 4.967164 7.072513 3.096482 9 7 0 2.037926 7.548856 8.475192 10 7 0 -0.336834 9.378638 15.477721 11 6 0 4.632010 6.248158 1.207797 12 6 0 5.484376 7.896158 2.171176 13 6 0 4.926712 7.188468 4.545406 14 6 0 3.519873 6.944321 5.056013 15 6 0 2.407640 8.020036 4.911263 16 6 0 1.048163 7.531957 4.566396 17 6 0 0.103974 8.391314 4.140004 18 6 0 0.340258 9.823132 4.264356 19 6 0 1.629365 10.190988 4.202199 20 6 0 2.656448 9.360456 4.347693 21 6 0 3.044785 7.597283 6.287413 22 6 0 2.261868 6.935258 7.351271 23 6 0 0.958210 5.544095 8.847049 24 6 0 1.299547 6.773120 9.341389 25 6 0 0.947526 7.316332 10.666804 26 6 0 0.338320 6.517535 11.643071 27 6 0 0.004288 7.043596 12.880720 28 6 0 0.282809 8.386633 13.160053 29 6 0 0.896418 9.193138 12.195984 30 6 0 1.225044 8.657209 10.959806 31 6 0 -0.060435 8.936597 14.444074 32 1 0 4.300999 5.570824 0.434166 33 1 0 5.970555 8.826994 2.424541 34 1 0 0.817733 6.479326 4.673719 35 1 0 -0.478059 10.458538 4.597216 36 1 0 3.667906 8.390613 6.688349 37 1 0 0.377351 4.763356 9.315557 38 1 0 0.129541 5.472176 11.442388 39 1 0 -0.466231 6.422544 13.634548 40 1 0 1.110408 10.232208 12.420024 41 1 0 1.700310 9.271535 10.204369 42 1 0 5.298539 8.173797 4.816154 43 1 0 5.571050 6.420351 4.982489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112762 0.000000 3 F 5.953473 5.270520 0.000000 4 O 2.826563 4.942019 4.194711 0.000000 5 H 3.703206 5.099356 4.277192 0.977934 0.000000 6 N 7.603252 7.051543 3.896606 4.841605 4.147140 7 N 5.592797 6.024921 3.898243 2.770097 1.967944 8 N 5.644039 6.199917 2.868034 2.964837 2.542763 9 N 2.567434 5.642520 5.405687 4.190626 5.146633 10 N 9.355576 11.768499 12.385571 11.734433 12.703460 11 C 6.842608 6.551409 4.340646 4.042956 3.195923 12 C 6.909483 6.812982 2.884606 4.268637 3.796010 13 C 4.692510 6.144396 2.743051 2.420989 2.510334 14 C 3.351250 4.913491 2.964252 1.379832 1.912844 15 C 3.667891 3.697818 2.425959 2.479664 2.925491 16 C 3.524073 2.337960 3.592671 2.811663 3.146598 17 C 4.618405 1.340128 3.980826 4.138834 4.369244 18 C 5.544355 2.408805 3.569267 5.052491 5.324828 19 C 5.745520 3.563024 2.348516 4.834206 5.081092 20 C 5.089533 4.065813 1.350353 3.788113 4.036907 21 C 2.868366 4.858685 3.287811 2.400765 3.209200 22 C 1.744156 4.999236 4.711383 2.897271 3.853169 23 C 1.714746 5.954355 7.090687 4.492335 5.400894 24 C 2.544338 6.145711 6.715007 4.925368 5.887567 25 C 3.990144 7.181767 7.783818 6.380399 7.346503 26 C 4.704104 8.087933 9.118334 7.340044 8.292397 27 C 6.080048 9.175880 10.173184 8.675142 9.634582 28 C 6.766489 9.453856 10.071065 9.150085 10.118594 29 C 6.301432 8.702631 8.888057 8.409930 9.369515 30 C 4.984775 7.547504 7.664581 7.025159 7.983354 31 C 8.200491 10.720325 11.338239 10.581245 11.550128 32 H 7.355248 6.829630 5.304801 4.624438 3.686684 33 H 7.409148 7.283481 2.645102 4.952337 4.634906 34 H 2.936751 2.589537 4.465344 2.442850 2.777716 35 H 6.137800 2.691805 4.500753 6.010277 6.337968 36 H 3.746803 5.601661 3.115535 3.330552 4.068681 37 H 2.445985 6.533567 8.117850 5.261508 6.111748 38 H 4.425634 8.115667 9.442073 7.187706 8.107214 39 H 6.779941 9.955419 11.187278 9.467599 10.414218 40 H 7.129247 9.169755 9.041845 9.034070 9.976852 41 H 4.917900 7.102089 6.741481 6.579972 7.511038 42 H 5.279826 6.503945 2.253535 3.356069 3.545600 43 H 4.721273 6.969428 3.798881 2.592534 2.714139 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191236 6.624838 6.143115 0.000000 10 N 15.695934 14.237750 13.665493 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825351 15.431139 12 C 1.320421 2.198957 1.342420 7.193000 14.599601 13 C 3.609695 2.430552 1.454119 4.890622 12.329529 14 C 4.486906 2.878168 2.439436 3.775237 11.375944 15 C 4.932080 3.737493 3.277558 3.613903 11.001272 16 C 5.572769 4.240819 4.210737 4.032196 11.152823 17 C 6.167291 5.196770 5.145754 4.821179 11.389160 18 C 6.428432 5.860411 5.508003 5.077948 11.242580 19 C 5.632042 5.313718 4.699830 5.040461 11.474460 20 C 4.718758 4.221936 3.484196 4.549803 11.525520 21 C 5.785699 4.342536 3.762043 2.408835 9.953408 22 C 7.089238 5.399674 5.043877 1.299943 8.874827 23 C 9.190054 7.252019 7.174733 2.307192 7.768312 24 C 9.305662 7.567480 7.248442 1.377413 6.864476 25 C 10.635563 8.980047 8.574772 2.458902 5.389584 26 C 11.809501 10.034794 9.735419 3.740019 4.831800 27 C 13.046301 11.337767 10.970975 4.878488 3.509018 28 C 13.225431 11.689847 11.177905 5.072497 2.596077 29 C 12.197627 10.807775 10.191612 4.225044 3.510715 30 C 10.868226 9.433788 8.851361 2.839460 4.834405 31 C 14.588760 13.099153 12.550673 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584416 16.196218 33 H 2.150754 3.226493 2.129907 7.328682 14.507687 34 H 5.889646 4.234787 4.478540 4.133275 11.245688 35 H 7.476212 6.944985 6.585425 5.462154 10.934876 36 H 6.035503 4.889715 4.040664 2.560898 9.709130 37 H 10.047590 8.027828 8.066938 3.350035 7.731957 38 H 11.843750 9.940958 9.778436 4.093750 5.635767 39 H 13.956277 12.175596 11.874135 5.844513 3.486047 40 H 12.523164 11.289835 10.572922 4.860284 3.488926 41 H 10.092442 8.809163 8.125890 2.464073 5.654173 42 H 3.931476 3.305227 2.068794 4.940719 12.119327 43 H 4.148917 2.782567 2.084950 5.094650 12.401792 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065742 3.617672 1.516418 0.000000 15 C 4.669371 4.121859 2.677887 1.554084 0.000000 16 C 5.076642 5.054672 3.893786 2.587352 1.485037 17 C 5.804658 5.750668 4.986981 3.821155 2.457553 18 C 6.367270 5.878485 5.296792 4.361677 2.818460 19 C 5.790357 4.924673 4.472741 3.852774 2.412782 20 C 4.842333 3.857275 3.148129 2.661753 1.475209 21 C 5.490166 4.794198 2.596800 1.472554 1.574314 22 C 6.620570 6.175861 3.877936 2.617416 2.674254 23 C 8.505920 8.401527 6.079236 4.784841 4.870477 24 C 8.805465 8.377706 6.027462 4.829452 4.733782 25 C 10.207312 9.648569 7.302176 6.183554 5.979414 26 C 11.287306 10.867349 8.478227 7.327602 7.201169 27 C 12.581958 12.060371 9.681359 8.578767 8.381037 28 C 12.897482 12.167673 9.859695 8.845017 8.525951 29 C 11.973630 11.100823 8.876560 7.932142 7.531741 30 C 10.607197 9.795975 7.550105 6.561632 6.195919 31 C 14.298453 13.507459 11.221017 10.243215 9.889690 32 H 1.080210 3.134448 4.462127 4.884477 5.443146 33 H 3.150011 1.080287 2.876185 4.058934 4.419200 34 H 5.158950 5.481577 4.171696 2.768380 2.226661 35 H 7.438298 6.928354 6.317245 5.342628 3.791066 36 H 5.962890 4.893761 2.760788 2.185909 2.209894 37 H 9.275911 9.324072 7.023688 5.725012 5.841733 38 H 11.208088 10.977491 8.574781 7.378845 7.371358 39 H 13.433042 12.999621 10.596366 9.473782 9.322383 40 H 12.409205 11.385412 9.264887 8.416910 7.934608 41 H 9.933478 8.985711 6.839057 5.935681 5.484846 42 H 4.143982 2.665994 1.087397 2.175499 2.896546 43 H 3.893552 3.176319 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636791 3.726959 4.044952 3.616468 2.649925 22 C 3.095910 4.133865 4.643431 4.573455 3.880562 23 C 4.720559 5.567104 6.300246 6.604445 6.139449 24 C 4.841444 5.576949 5.999923 6.180766 5.785541 25 C 6.105047 6.668305 6.902475 7.107718 6.857843 26 C 7.184167 7.737053 8.085321 8.398073 8.165688 27 C 8.393816 8.844569 9.059825 9.373562 9.231162 28 C 8.669900 9.021823 9.011119 9.236452 9.178245 29 C 7.809811 8.134476 7.976022 8.089098 8.044959 30 C 6.494088 6.916445 6.853560 6.941268 6.801729 31 C 10.038452 10.319798 10.226102 10.455855 10.464130 32 H 5.612692 6.269243 6.959881 6.533117 5.690478 33 H 5.522193 6.127757 6.006451 4.885333 3.868643 34 H 1.082889 2.109503 3.402440 3.828513 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381287 4.359025 3.684825 2.728060 37 H 5.538020 6.326386 7.149639 7.561293 7.141938 38 H 7.236424 7.864276 8.396390 8.771373 8.475770 39 H 9.260430 9.713267 10.000746 10.371205 10.228789 40 H 8.305100 8.541694 8.202158 8.234297 8.265151 41 H 5.936174 6.332425 6.118640 6.072599 5.934877 42 H 4.305814 5.242899 5.254459 4.231883 2.933983 43 H 4.676036 5.872256 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097038 4.721660 3.024828 2.507393 1.400824 27 C 7.281681 5.973543 4.407831 3.778586 2.421881 28 C 7.448809 6.305959 5.209433 4.268416 2.793508 29 C 6.486404 5.516676 4.953252 3.764002 2.421447 30 C 5.125052 4.130575 3.771794 2.484877 1.400292 31 C 8.829907 7.726985 6.623700 5.706800 4.231904 32 H 6.320214 7.339351 9.052709 9.475909 10.908687 33 H 4.999410 6.450247 8.783487 8.595318 9.769739 34 H 2.968770 3.076148 4.279144 4.701660 6.052643 35 H 4.842931 5.244571 6.653999 6.264931 6.981808 36 H 1.085542 2.129429 4.483872 3.906921 4.937879 37 H 4.931125 3.482382 1.080023 2.211394 2.944258 38 H 6.291938 4.839904 2.725371 2.734148 2.161375 39 H 8.227249 6.869132 5.071573 4.655329 3.406622 40 H 6.949356 6.155322 5.896416 4.634550 3.406265 41 H 4.466909 3.730108 4.035696 2.673466 2.145541 42 H 2.752522 4.145137 6.480888 6.199321 7.341434 43 H 3.077338 4.102065 6.081195 6.113116 7.381814 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724330 32 H 11.926383 13.249433 13.639018 12.769208 11.391943 33 H 11.047034 12.169985 12.157121 11.016443 9.767265 34 H 6.985926 8.266496 8.714461 7.997214 6.665131 35 H 8.114311 8.972788 8.842731 7.825068 6.828463 36 H 6.256504 7.319974 7.303551 6.217655 4.927880 37 H 2.914787 4.248418 5.283675 5.309356 4.310943 38 H 1.084729 2.133974 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599638 9.713067 9.737736 8.653301 7.387254 43 H 8.470788 9.682940 9.935004 9.031890 7.721375 31 32 33 34 35 31 C 0.000000 32 H 15.054170 0.000000 33 H 13.448197 4.165531 0.000000 34 H 10.112823 5.561683 6.092776 0.000000 35 H 9.972528 8.003757 6.997648 4.185578 0.000000 36 H 8.622639 6.889616 4.865457 3.979352 5.083127 37 H 6.626408 9.743004 9.761311 4.968415 7.445103 38 H 4.587856 11.772499 11.255834 6.877706 8.490545 39 H 2.672165 14.060654 13.148302 9.052527 9.897614 40 H 2.673249 13.250251 11.202916 8.612492 7.985660 41 H 4.602988 10.766415 8.885850 6.258072 6.131430 42 H 11.045239 5.193492 2.568673 4.792613 6.215872 43 H 11.294543 4.798121 3.534775 4.763700 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605921 2.255492 0.000000 39 H 8.319500 4.703001 2.462460 0.000000 40 H 6.540976 6.331147 4.957396 4.298185 0.000000 41 H 4.124301 4.781619 4.293615 4.957497 2.485961 42 H 2.492205 7.489581 8.827473 10.680053 8.921678 43 H 3.227049 6.963879 8.499373 10.550208 9.473357 41 42 43 41 H 0.000000 42 H 6.571540 0.000000 43 H 7.097880 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256900 0.0636732 0.0617328 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7057830912 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000035 -0.000022 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1791. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3271 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1791. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2417 1994. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001546 -0.000000371 -0.000000104 2 9 -0.000000641 -0.000001983 0.000000385 3 9 -0.000001734 0.000001333 -0.000000036 4 8 0.000001019 0.000000769 -0.000000166 5 1 0.000001159 0.000000941 -0.000000335 6 7 -0.000000602 0.000002476 -0.000000358 7 7 0.000000607 0.000001780 -0.000000366 8 7 -0.000000054 0.000002118 -0.000000353 9 7 0.000000232 -0.000000196 0.000000048 10 7 -0.000000180 -0.000002263 0.000000439 11 6 0.000000249 0.000002057 -0.000000418 12 6 -0.000000823 0.000002621 -0.000000370 13 6 -0.000000016 0.000002017 -0.000000349 14 6 0.000000271 0.000001067 -0.000000227 15 6 -0.000000580 0.000000305 0.000000020 16 6 -0.000000192 -0.000000610 0.000000156 17 6 -0.000000819 -0.000001216 0.000000309 18 6 -0.000001831 -0.000000974 0.000000337 19 6 -0.000002027 -0.000000259 0.000000280 20 6 -0.000001430 0.000000529 0.000000040 21 6 -0.000000075 0.000000633 -0.000000117 22 6 0.000000471 0.000000028 -0.000000109 23 6 0.000001528 -0.000000957 0.000000016 24 6 0.000000863 -0.000000736 0.000000034 25 6 0.000000605 -0.000001100 0.000000122 26 6 0.000001255 -0.000001545 0.000000199 27 6 0.000001107 -0.000001841 0.000000220 28 6 0.000000203 -0.000001641 0.000000314 29 6 -0.000000517 -0.000001246 0.000000263 30 6 -0.000000272 -0.000000831 0.000000225 31 6 -0.000000035 -0.000002071 0.000000180 32 1 0.000000627 0.000001868 -0.000000366 33 1 -0.000001345 0.000002854 -0.000000361 34 1 0.000000484 -0.000000719 0.000000080 35 1 -0.000002203 -0.000001600 0.000000490 36 1 -0.000000567 0.000001005 -0.000000125 37 1 0.000002172 -0.000001365 0.000000009 38 1 0.000001972 -0.000001681 0.000000106 39 1 0.000001601 -0.000002230 0.000000226 40 1 -0.000001159 -0.000001089 0.000000283 41 1 -0.000000784 -0.000000526 0.000000166 42 1 -0.000000638 0.000002226 -0.000000331 43 1 0.000000552 0.000002423 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002854 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 0.000000234 RMS 0.000000047 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 69 DE= -2.27D-12 DEPred=-6.10D-12 R= 3.73D-01 Trust test= 3.73D-01 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00133 0.00235 0.00365 0.01052 0.01144 Eigenvalues --- 0.01317 0.01561 0.01600 0.01722 0.01799 Eigenvalues --- 0.01848 0.01889 0.01958 0.02056 0.02092 Eigenvalues --- 0.02113 0.02146 0.02155 0.02188 0.02198 Eigenvalues --- 0.02208 0.02219 0.02267 0.02390 0.02413 Eigenvalues --- 0.02509 0.02556 0.02564 0.02617 0.02689 Eigenvalues --- 0.03224 0.03428 0.04708 0.05355 0.05776 Eigenvalues --- 0.05886 0.06044 0.06577 0.07301 0.07553 Eigenvalues --- 0.08286 0.09133 0.09339 0.10577 0.12476 Eigenvalues --- 0.13168 0.14257 0.15811 0.15894 0.15998 Eigenvalues --- 0.15999 0.16006 0.16009 0.16059 0.16124 Eigenvalues --- 0.16579 0.17115 0.17829 0.20674 0.21548 Eigenvalues --- 0.21995 0.22220 0.22881 0.23005 0.23744 Eigenvalues --- 0.23824 0.24236 0.24364 0.24603 0.24983 Eigenvalues --- 0.25048 0.25571 0.26109 0.26731 0.28478 Eigenvalues --- 0.29535 0.29927 0.30999 0.31546 0.33035 Eigenvalues --- 0.33218 0.33549 0.34350 0.34663 0.34998 Eigenvalues --- 0.35116 0.35218 0.35273 0.35373 0.35404 Eigenvalues --- 0.35438 0.35535 0.35580 0.35701 0.35913 Eigenvalues --- 0.36034 0.36234 0.37180 0.40023 0.42192 Eigenvalues --- 0.42507 0.43969 0.45787 0.46036 0.46365 Eigenvalues --- 0.46941 0.47842 0.48333 0.49026 0.49423 Eigenvalues --- 0.50873 0.51283 0.52031 0.52934 0.53961 Eigenvalues --- 0.54953 0.55546 0.57041 0.58935 0.61012 Eigenvalues --- 0.64783 0.67820 1.29904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-5.80945225D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24884 0.75116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 0.00000 -0.00000 3.29598 R2 3.24040 0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 -0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 0.00000 -0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 0.00000 2.53681 R12 2.74789 0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 2.45654 0.00000 0.00000 -0.00000 0.00000 2.45654 R14 2.60293 0.00000 -0.00000 0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 -0.00000 -0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R18 2.86561 -0.00000 0.00000 -0.00000 -0.00000 2.86561 R19 2.05488 -0.00000 -0.00000 0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 -0.00000 0.00000 -0.00000 2.06683 R21 2.93679 -0.00000 0.00000 -0.00000 0.00000 2.93679 R22 2.78272 -0.00000 0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 -0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 -0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 0.00000 0.00000 0.00000 0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 -0.00000 0.00000 -0.00000 2.04636 R28 2.75239 0.00000 0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 -0.00000 0.00000 0.00000 0.00000 2.53602 R30 2.05640 0.00000 -0.00000 0.00000 0.00000 2.05640 R31 2.51117 -0.00000 -0.00000 0.00000 0.00000 2.51117 R32 2.79208 0.00000 -0.00000 -0.00000 -0.00000 2.79208 R33 2.05138 -0.00000 -0.00000 0.00000 -0.00000 2.05138 R34 2.58512 0.00000 0.00000 -0.00000 -0.00000 2.58512 R35 2.04095 0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 0.00000 0.00000 -0.00000 0.00000 2.64617 R39 2.61854 -0.00000 -0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 -0.00000 -0.00000 0.00000 -0.00000 2.64518 R42 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 R43 2.64318 -0.00000 -0.00000 0.00000 0.00000 2.64318 R44 2.71818 -0.00000 -0.00000 0.00000 -0.00000 2.71818 R45 2.62076 -0.00000 -0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 -0.00000 -0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 0.00000 2.04751 A1 1.55237 0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 -0.00000 0.00000 -0.00000 0.00000 1.87124 A3 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0.00000 0.00000 0.01828 D91 0.00746 -0.00000 0.00000 0.00000 0.00000 0.00746 D92 -3.12402 0.00000 0.00000 0.00000 0.00000 -3.12402 D93 3.13493 0.00000 0.00000 -0.00000 -0.00000 3.13493 D94 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D99 3.12778 -0.00000 -0.00000 -0.00000 -0.00000 3.12778 D100 -0.00892 -0.00000 -0.00000 -0.00000 -0.00000 -0.00892 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14009 -0.00000 0.00000 -0.00000 0.00000 -3.14009 D103 3.13538 -0.00000 -0.00000 -0.00000 -0.00000 3.13538 D104 -0.00335 -0.00000 -0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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=-1.692501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584661 5.330245 7.265222 2 9 0 -1.125420 7.963632 3.821233 3 9 0 3.877697 9.621054 3.833784 4 8 0 3.100405 5.639141 4.899517 5 1 0 3.273686 5.388920 3.970152 6 7 0 5.295548 7.402848 0.961013 7 7 0 4.412864 6.002114 2.487226 8 7 0 4.967165 7.072509 3.096485 9 7 0 2.037923 7.548858 8.475192 10 7 0 -0.336824 9.378631 15.477728 11 6 0 4.632015 6.248151 1.207801 12 6 0 5.484375 7.896155 2.171179 13 6 0 4.926710 7.188465 4.545409 14 6 0 3.519870 6.944321 5.056013 15 6 0 2.407640 8.020039 4.911261 16 6 0 1.048162 7.531962 4.566391 17 6 0 0.103977 8.391321 4.139995 18 6 0 0.340263 9.823138 4.264348 19 6 0 1.629371 10.190992 4.202195 20 6 0 2.656452 9.360458 4.347692 21 6 0 3.044781 7.597284 6.287413 22 6 0 2.261862 6.935261 7.351269 23 6 0 0.958199 5.544099 8.847045 24 6 0 1.299542 6.773122 9.341388 25 6 0 0.947525 7.316332 10.666804 26 6 0 0.338338 6.517528 11.643078 27 6 0 0.004308 7.043587 12.880729 28 6 0 0.282813 8.386629 13.160056 29 6 0 0.896403 9.193141 12.195980 30 6 0 1.225026 8.657214 10.959802 31 6 0 -0.060428 8.936591 14.444079 32 1 0 4.301008 5.570816 0.434170 33 1 0 5.970550 8.826993 2.424543 34 1 0 0.817730 6.479331 4.673713 35 1 0 -0.478054 10.458546 4.597205 36 1 0 3.667903 8.390614 6.688349 37 1 0 0.377336 4.763363 9.315552 38 1 0 0.129574 5.472166 11.442400 39 1 0 -0.466195 6.422530 13.634562 40 1 0 1.110380 10.232214 12.420017 41 1 0 1.700278 9.271544 10.204359 42 1 0 5.298539 8.173793 4.816157 43 1 0 5.571046 6.420346 4.982494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112761 0.000000 3 F 5.953471 5.270521 0.000000 4 O 2.826563 4.942019 4.194711 0.000000 5 H 3.703206 5.099358 4.277193 0.977934 0.000000 6 N 7.603250 7.051537 3.896608 4.841604 4.147138 7 N 5.592798 6.024925 3.898249 2.770098 1.967944 8 N 5.644039 6.199915 2.868036 2.964837 2.542761 9 N 2.567434 5.642527 5.405685 4.190625 5.146633 10 N 9.355575 11.768516 12.385572 11.734431 12.703459 11 C 6.842607 6.551410 4.340652 4.042955 3.195923 12 C 6.909481 6.812974 2.884604 4.268635 3.796008 13 C 4.692511 6.144396 2.743050 2.420989 2.510333 14 C 3.351250 4.913491 2.964251 1.379832 1.912844 15 C 3.667890 3.697818 2.425959 2.479664 2.925492 16 C 3.524071 2.337960 3.592671 2.811662 3.146599 17 C 4.618403 1.340128 3.980826 4.138834 4.369246 18 C 5.544354 2.408805 3.569267 5.052490 5.324830 19 C 5.745519 3.563024 2.348516 4.834206 5.081094 20 C 5.089531 4.065813 1.350353 3.788113 4.036908 21 C 2.868366 4.858686 3.287809 2.400765 3.209201 22 C 1.744156 4.999238 4.711381 2.897270 3.853169 23 C 1.714746 5.954359 7.090686 4.492334 5.400894 24 C 2.544338 6.145719 6.715006 4.925367 5.887567 25 C 3.990144 7.181779 7.783818 6.380398 7.346503 26 C 4.704103 8.087958 9.118334 7.340041 8.292395 27 C 6.080047 9.175905 10.173185 8.675139 9.634580 28 C 6.766489 9.453870 10.071065 9.150084 10.118593 29 C 6.301432 8.702635 8.888057 8.409930 9.369516 30 C 4.984775 7.547504 7.664580 7.025160 7.983355 31 C 8.200490 10.720341 11.338240 10.581243 11.550127 32 H 7.355248 6.829633 5.304809 4.624438 3.686684 33 H 7.409146 7.283470 2.645094 4.952335 4.634904 34 H 2.936750 2.589537 4.465344 2.442849 2.777717 35 H 6.137799 2.691805 4.500753 6.010277 6.337969 36 H 3.746803 5.601662 3.115532 3.330552 4.068681 37 H 2.445985 6.533570 8.117849 5.261508 6.111749 38 H 4.425634 8.115700 9.442073 7.187701 8.107210 39 H 6.779941 9.955451 11.187279 9.467595 10.414216 40 H 7.129246 9.169752 9.041844 9.034071 9.976853 41 H 4.917899 7.102077 6.741479 6.579974 7.511040 42 H 5.279827 6.503945 2.253533 3.356069 3.545599 43 H 4.721274 6.969427 3.798880 2.592534 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624840 6.143114 0.000000 10 N 15.695934 14.237751 13.665492 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825352 15.431140 12 C 1.320421 2.198957 1.342420 7.192998 14.599600 13 C 3.609695 2.430552 1.454119 4.890621 12.329526 14 C 4.486904 2.878170 2.439435 3.775237 11.375943 15 C 4.932078 3.737498 3.277559 3.613905 11.001276 16 C 5.572765 4.240823 4.210736 4.032201 11.152831 17 C 6.167286 5.196775 5.145753 4.821185 11.389173 18 C 6.428428 5.860416 5.508002 5.077954 11.242594 19 C 5.632039 5.313723 4.699830 5.040465 11.474471 20 C 4.718757 4.221942 3.484196 4.549805 11.525525 21 C 5.785698 4.342539 3.762043 2.408835 9.953408 22 C 7.089236 5.399676 5.043877 1.299943 8.874827 23 C 9.190052 7.252020 7.174733 2.307192 7.768312 24 C 9.305660 7.567481 7.248441 1.377413 6.864476 25 C 10.635562 8.980048 8.574771 2.458903 5.389583 26 C 11.809498 10.034792 9.735414 3.740018 4.831800 27 C 13.046299 11.337766 10.970971 4.878488 3.509018 28 C 13.225431 11.689848 11.177904 5.072497 2.596077 29 C 12.197628 10.807778 10.191614 4.225045 3.510715 30 C 10.868228 9.433791 8.851364 2.839461 4.834405 31 C 14.588760 13.099154 12.550672 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584418 16.196220 33 H 2.150754 3.226493 2.129907 7.328679 14.507684 34 H 5.889641 4.234791 4.478539 4.133280 11.245696 35 H 7.476207 6.944990 6.585425 5.462162 10.934895 36 H 6.035503 4.889717 4.040664 2.560897 9.709129 37 H 10.047588 8.027829 8.066937 3.350035 7.731955 38 H 11.843745 9.940954 9.778429 4.093747 5.635767 39 H 13.956273 12.175594 11.874129 5.844512 3.486047 40 H 12.523167 11.289840 10.572926 4.860286 3.488925 41 H 10.092445 8.809168 8.125896 2.464076 5.654172 42 H 3.931476 3.305228 2.068794 4.940719 12.119326 43 H 4.148918 2.782564 2.084950 5.094648 12.401787 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065742 3.617670 1.516418 0.000000 15 C 4.669373 4.121855 2.677887 1.554084 0.000000 16 C 5.076643 5.054667 3.893786 2.587352 1.485037 17 C 5.804660 5.750661 4.986981 3.821155 2.457553 18 C 6.367272 5.878478 5.296791 4.361677 2.818459 19 C 5.790360 4.924668 4.472741 3.852774 2.412782 20 C 4.842337 3.857271 3.148129 2.661753 1.475209 21 C 5.490167 4.794197 2.596800 1.472554 1.574314 22 C 6.620571 6.175860 3.877936 2.617416 2.674254 23 C 8.505920 8.401525 6.079235 4.784841 4.870478 24 C 8.805465 8.377704 6.027461 4.829452 4.733784 25 C 10.207313 9.648567 7.302175 6.183553 5.979417 26 C 11.287305 10.867344 8.478221 7.327600 7.201175 27 C 12.581957 12.060367 9.681353 8.578764 8.381043 28 C 12.897483 12.167672 9.859693 8.845016 8.525955 29 C 11.973632 11.100824 8.876562 7.932144 7.531743 30 C 10.607200 9.795976 7.550108 6.561633 6.195920 31 C 14.298454 13.507458 11.221015 10.243215 9.889694 32 H 1.080210 3.134448 4.462127 4.884478 5.443149 33 H 3.150011 1.080287 2.876186 4.058931 4.419193 34 H 5.158950 5.481572 4.171696 2.768380 2.226661 35 H 7.438300 6.928348 6.317245 5.342628 3.791066 36 H 5.962891 4.893759 2.760788 2.185908 2.209894 37 H 9.275911 9.324071 7.023688 5.725013 5.841734 38 H 11.208084 10.977484 8.574771 7.378840 7.371365 39 H 13.433040 12.999615 10.596358 9.473779 9.322390 40 H 12.409209 11.385415 9.264893 8.416913 7.934609 41 H 9.933482 8.985714 6.839065 5.935684 5.484845 42 H 4.143982 2.665994 1.087397 2.175499 2.896547 43 H 3.893551 3.176321 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726960 4.044952 3.616468 2.649924 22 C 3.095912 4.133868 4.643432 4.573456 3.880561 23 C 4.720561 5.567108 6.300249 6.604447 6.139449 24 C 4.841449 5.576955 5.999929 6.180770 5.785543 25 C 6.105053 6.668314 6.902485 7.107725 6.857847 26 C 7.184179 7.737072 8.085340 8.398086 8.165694 27 C 8.393829 8.844588 9.059845 9.373576 9.231168 28 C 8.669908 9.021835 9.011132 9.236461 9.178250 29 C 7.809813 8.134479 7.976026 8.089101 8.044961 30 C 6.494088 6.916445 6.853561 6.941269 6.801730 31 C 10.038460 10.319811 10.226116 10.455865 10.464135 32 H 5.612695 6.269247 6.959886 6.533122 5.690484 33 H 5.522184 6.127746 6.006440 4.885323 3.868635 34 H 1.082889 2.109503 3.402440 3.828513 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381287 4.359025 3.684825 2.728059 37 H 5.538022 6.326389 7.149641 7.561294 7.141938 38 H 7.236440 7.864301 8.396415 8.771389 8.475777 39 H 9.260446 9.713292 10.000771 10.371222 10.228797 40 H 8.305099 8.541691 8.202156 8.234296 8.265151 41 H 5.936168 6.332415 6.118630 6.072593 5.934873 42 H 4.305814 5.242899 5.254459 4.231884 2.933984 43 H 4.676036 5.872256 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097037 4.721659 3.024829 2.507393 1.400824 27 C 7.281680 5.973542 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209432 4.268415 2.793507 29 C 6.486406 5.516677 4.953251 3.764002 2.421447 30 C 5.125054 4.130576 3.771793 2.484877 1.400292 31 C 8.829907 7.726985 6.623699 5.706800 4.231904 32 H 6.320216 7.339352 9.052710 9.475910 10.908688 33 H 4.999407 6.450244 8.783484 8.595315 9.769736 34 H 2.968771 3.076150 4.279147 4.701664 6.052649 35 H 4.842932 5.244573 6.654003 6.264939 6.981820 36 H 1.085542 2.129429 4.483872 3.906920 4.937879 37 H 4.931125 3.482382 1.080023 2.211394 2.944257 38 H 6.291935 4.839901 2.725373 2.734148 2.161375 39 H 8.227247 6.869131 5.071573 4.655329 3.406622 40 H 6.949359 6.155324 5.896414 4.634550 3.406265 41 H 4.466912 3.730110 4.035694 2.673466 2.145541 42 H 2.752523 4.145138 6.480888 6.199321 7.341433 43 H 3.077338 4.102065 6.081195 6.113114 7.381811 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724329 32 H 11.926384 13.249434 13.639020 12.769211 11.391946 33 H 11.047028 12.169979 12.157118 11.016443 9.767265 34 H 6.985938 8.266508 8.714468 7.997216 6.665131 35 H 8.114336 8.972813 8.842747 7.825073 6.828463 36 H 6.256500 7.319971 7.303551 6.217658 4.927883 37 H 2.914789 4.248418 5.283673 5.309353 4.310941 38 H 1.084729 2.133974 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599632 9.713062 9.737735 8.653304 7.387258 43 H 8.470777 9.682929 9.934999 9.031892 7.721378 31 32 33 34 35 31 C 0.000000 32 H 15.054172 0.000000 33 H 13.448195 4.165531 0.000000 34 H 10.112830 5.561685 6.092769 0.000000 35 H 9.972546 8.003762 6.997637 4.185578 0.000000 36 H 8.622638 6.889618 4.865455 3.979352 5.083127 37 H 6.626406 9.743004 9.761308 4.968417 7.445106 38 H 4.587856 11.772498 11.255825 6.877722 8.490576 39 H 2.672165 14.060654 13.148295 9.052542 9.897645 40 H 2.673249 13.250255 11.202918 8.612491 7.985657 41 H 4.602988 10.766419 8.885853 6.258066 6.131417 42 H 11.045238 5.193493 2.568673 4.792613 6.215872 43 H 11.294538 4.798119 3.534779 4.763700 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605915 2.255497 0.000000 39 H 8.319495 4.703002 2.462460 0.000000 40 H 6.540981 6.331144 4.957396 4.298186 0.000000 41 H 4.124308 4.781616 4.293615 4.957497 2.485961 42 H 2.492206 7.489582 8.827462 10.680045 8.921685 43 H 3.227050 6.963879 8.499356 10.550193 9.473364 41 42 43 41 H 0.000000 42 H 6.571550 0.000000 43 H 7.097891 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256898 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7056036329 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000022 0.000015 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2334 23. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2767 1241. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001553 -0.000000417 -0.000000056 2 9 -0.000000496 -0.000001953 0.000000436 3 9 -0.000001593 0.000001390 -0.000000123 4 8 0.000001082 0.000000765 -0.000000267 5 1 0.000001127 0.000000968 -0.000000252 6 7 -0.000000547 0.000002528 -0.000000306 7 7 0.000000536 0.000001769 -0.000000324 8 7 -0.000000016 0.000002151 -0.000000384 9 7 0.000000235 -0.000000123 0.000000002 10 7 -0.000000193 -0.000002263 0.000000440 11 6 0.000000255 0.000002082 -0.000000427 12 6 -0.000000820 0.000002564 -0.000000423 13 6 0.000000012 0.000002011 -0.000000371 14 6 0.000000203 0.000000868 -0.000000191 15 6 -0.000000449 0.000000343 0.000000121 16 6 -0.000000282 -0.000000607 0.000000096 17 6 -0.000000971 -0.000001162 0.000000242 18 6 -0.000001730 -0.000000907 0.000000369 19 6 -0.000002157 -0.000000358 0.000000303 20 6 -0.000001629 0.000000627 0.000000055 21 6 -0.000000074 0.000000671 -0.000000174 22 6 0.000000450 -0.000000014 -0.000000046 23 6 0.000001558 -0.000000988 -0.000000048 24 6 0.000000863 -0.000000772 0.000000007 25 6 0.000000618 -0.000001071 0.000000114 26 6 0.000001217 -0.000001574 0.000000229 27 6 0.000001074 -0.000001774 0.000000242 28 6 0.000000186 -0.000001655 0.000000371 29 6 -0.000000516 -0.000001264 0.000000339 30 6 -0.000000236 -0.000000826 0.000000216 31 6 -0.000000016 -0.000002083 0.000000126 32 1 0.000000595 0.000001851 -0.000000372 33 1 -0.000001338 0.000002832 -0.000000347 34 1 0.000000480 -0.000000783 0.000000087 35 1 -0.000002161 -0.000001656 0.000000475 36 1 -0.000000560 0.000001019 -0.000000102 37 1 0.000002181 -0.000001344 -0.000000000 38 1 0.000001945 -0.000001667 0.000000081 39 1 0.000001582 -0.000002204 0.000000196 40 1 -0.000001137 -0.000001107 0.000000288 41 1 -0.000000745 -0.000000541 0.000000152 42 1 -0.000000642 0.000002256 -0.000000310 43 1 0.000000556 0.000002419 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002832 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 0.000000212 RMS 0.000000032 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 70 DE= -9.09D-12 DEPred=-1.69D-11 R= 5.37D-01 Trust test= 5.37D-01 RLast= 4.51D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00187 0.00232 0.00354 0.01052 0.01122 Eigenvalues --- 0.01307 0.01570 0.01598 0.01711 0.01800 Eigenvalues --- 0.01846 0.01889 0.01956 0.02050 0.02092 Eigenvalues --- 0.02111 0.02146 0.02155 0.02189 0.02198 Eigenvalues --- 0.02207 0.02218 0.02268 0.02390 0.02417 Eigenvalues --- 0.02509 0.02555 0.02558 0.02611 0.02682 Eigenvalues --- 0.03233 0.03388 0.04717 0.05339 0.05756 Eigenvalues --- 0.05889 0.06001 0.06579 0.07316 0.07526 Eigenvalues --- 0.08283 0.09096 0.09327 0.10414 0.12455 Eigenvalues --- 0.13138 0.13990 0.15806 0.15890 0.15995 Eigenvalues --- 0.16000 0.16005 0.16009 0.16066 0.16125 Eigenvalues --- 0.16584 0.17080 0.17822 0.20671 0.21469 Eigenvalues --- 0.21994 0.22201 0.22878 0.23045 0.23748 Eigenvalues --- 0.23816 0.24250 0.24371 0.24609 0.24983 Eigenvalues --- 0.25039 0.25519 0.26085 0.26714 0.28421 Eigenvalues --- 0.29493 0.29946 0.30883 0.31452 0.33017 Eigenvalues --- 0.33206 0.33520 0.34353 0.34664 0.34992 Eigenvalues --- 0.35116 0.35222 0.35274 0.35373 0.35405 Eigenvalues --- 0.35439 0.35539 0.35580 0.35706 0.35916 Eigenvalues --- 0.36030 0.36234 0.37173 0.40101 0.42230 Eigenvalues --- 0.42507 0.43901 0.45786 0.46109 0.46339 Eigenvalues --- 0.46952 0.47841 0.48359 0.49023 0.49532 Eigenvalues --- 0.50830 0.51158 0.52028 0.52937 0.53950 Eigenvalues --- 0.54933 0.55524 0.57003 0.58937 0.60956 Eigenvalues --- 0.64778 0.67783 1.29907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-6.97447655D-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= 1.87188792D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 0.00000 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2.04095 -0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 -0.00000 -0.00000 2.64318 R44 2.71818 -0.00000 0.00000 -0.00000 -0.00000 2.71818 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 -0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 -0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 0.00000 0.00000 0.00000 0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D99 3.12778 0.00000 0.00000 -0.00000 -0.00000 3.12778 D100 -0.00892 -0.00000 0.00000 -0.00000 -0.00000 -0.00892 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14009 -0.00000 0.00000 0.00000 0.00000 -3.14009 D103 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13538 D104 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.689699D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584653 5.330248 7.265219 2 9 0 -1.125420 7.963634 3.821227 3 9 0 3.877697 9.621055 3.833784 4 8 0 3.100403 5.639142 4.899516 5 1 0 3.273687 5.388920 3.970152 6 7 0 5.295550 7.402846 0.961015 7 7 0 4.412872 6.002109 2.487229 8 7 0 4.967167 7.072507 3.096487 9 7 0 2.037921 7.548858 8.475192 10 7 0 -0.336816 9.378628 15.477731 11 6 0 4.632023 6.248146 1.207803 12 6 0 5.484373 7.896156 2.171181 13 6 0 4.926709 7.188465 4.545410 14 6 0 3.519868 6.944321 5.056013 15 6 0 2.407638 8.020040 4.911259 16 6 0 1.048161 7.531964 4.566387 17 6 0 0.103976 8.391323 4.139991 18 6 0 0.340262 9.823140 4.264345 19 6 0 1.629371 10.190994 4.202195 20 6 0 2.656451 9.360459 4.347692 21 6 0 3.044778 7.597285 6.287412 22 6 0 2.261857 6.935262 7.351268 23 6 0 0.958192 5.544102 8.847043 24 6 0 1.299539 6.773123 9.341387 25 6 0 0.947524 7.316333 10.666805 26 6 0 0.338342 6.517527 11.643080 27 6 0 0.004315 7.043585 12.880732 28 6 0 0.282816 8.386628 13.160058 29 6 0 0.896401 9.193141 12.195981 30 6 0 1.225023 8.657215 10.959801 31 6 0 -0.060422 8.936589 14.444081 32 1 0 4.301019 5.570808 0.434174 33 1 0 5.970544 8.826996 2.424544 34 1 0 0.817729 6.479333 4.673707 35 1 0 -0.478055 10.458548 4.597203 36 1 0 3.667899 8.390614 6.688349 37 1 0 0.377327 4.763366 9.315549 38 1 0 0.129581 5.472164 11.442403 39 1 0 -0.466184 6.422527 13.634567 40 1 0 1.110377 10.232215 12.420016 41 1 0 1.700271 9.271546 10.204357 42 1 0 5.298537 8.173794 4.816158 43 1 0 5.571044 6.420347 4.982498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112759 0.000000 3 F 5.953472 5.270521 0.000000 4 O 2.826564 4.942019 4.194711 0.000000 5 H 3.703207 5.099361 4.277195 0.977934 0.000000 6 N 7.603250 7.051536 3.896609 4.841602 4.147136 7 N 5.592800 6.024933 3.898255 2.770099 1.967944 8 N 5.644040 6.199917 2.868039 2.964836 2.542761 9 N 2.567434 5.642531 5.405686 4.190625 5.146633 10 N 9.355575 11.768526 12.385572 11.734431 12.703460 11 C 6.842608 6.551415 4.340656 4.042955 3.195922 12 C 6.909481 6.812971 2.884603 4.268634 3.796006 13 C 4.692512 6.144396 2.743051 2.420989 2.510333 14 C 3.351251 4.913492 2.964252 1.379832 1.912845 15 C 3.667889 3.697818 2.425959 2.479664 2.925494 16 C 3.524070 2.337960 3.592671 2.811663 3.146602 17 C 4.618402 1.340128 3.980826 4.138834 4.369249 18 C 5.544351 2.408805 3.569267 5.052490 5.324833 19 C 5.745517 3.563024 2.348516 4.834206 5.081096 20 C 5.089530 4.065813 1.350353 3.788113 4.036910 21 C 2.868366 4.858686 3.287810 2.400765 3.209201 22 C 1.744156 4.999239 4.711382 2.897270 3.853170 23 C 1.714746 5.954361 7.090686 4.492335 5.400895 24 C 2.544338 6.145723 6.715006 4.925368 5.887567 25 C 3.990144 7.181785 7.783819 6.380398 7.346503 26 C 4.704104 8.087968 9.118335 7.340041 8.292396 27 C 6.080047 9.175915 10.173186 8.675139 9.634581 28 C 6.766488 9.453879 10.071066 9.150084 10.118594 29 C 6.301432 8.702640 8.888058 8.409931 9.369517 30 C 4.984775 7.547508 7.664580 7.025160 7.983356 31 C 8.200490 10.720350 11.338240 10.581243 11.550127 32 H 7.355249 6.829641 5.304814 4.624438 3.686684 33 H 7.409144 7.283463 2.645089 4.952333 4.634901 34 H 2.936750 2.589537 4.465344 2.442849 2.777719 35 H 6.137796 2.691805 4.500753 6.010277 6.337972 36 H 3.746803 5.601662 3.115532 3.330552 4.068681 37 H 2.445985 6.533571 8.117850 5.261509 6.111750 38 H 4.425634 8.115711 9.442074 7.187700 8.107211 39 H 6.779941 9.955463 11.187280 9.467595 10.414216 40 H 7.129246 9.169756 9.041845 9.034071 9.976854 41 H 4.917899 7.102078 6.741479 6.579975 7.511041 42 H 5.279828 6.503944 2.253533 3.356070 3.545599 43 H 4.721276 6.969428 3.798881 2.592535 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624841 6.143114 0.000000 10 N 15.695933 14.237752 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431141 12 C 1.320421 2.198957 1.342420 7.192996 14.599598 13 C 3.609695 2.430552 1.454119 4.890619 12.329523 14 C 4.486903 2.878172 2.439436 3.775237 11.375943 15 C 4.932078 3.737503 3.277560 3.613906 11.001278 16 C 5.572764 4.240830 4.210738 4.032204 11.152837 17 C 6.167286 5.196782 5.145755 4.821188 11.389180 18 C 6.428429 5.860424 5.508005 5.077956 11.242600 19 C 5.632041 5.313731 4.699833 5.040466 11.474474 20 C 4.718757 4.221949 3.484199 4.549806 11.525526 21 C 5.785697 4.342541 3.762044 2.408834 9.953408 22 C 7.089236 5.399677 5.043877 1.299943 8.874826 23 C 9.190052 7.252022 7.174733 2.307193 7.768311 24 C 9.305660 7.567483 7.248441 1.377413 6.864476 25 C 10.635562 8.980049 8.574770 2.458903 5.389583 26 C 11.809497 10.034793 9.735413 3.740018 4.831799 27 C 13.046298 11.337767 10.970970 4.878487 3.509017 28 C 13.225430 11.689850 11.177903 5.072497 2.596077 29 C 12.197628 10.807780 10.191614 4.225045 3.510715 30 C 10.868227 9.433793 8.851364 2.839462 4.834405 31 C 14.588759 13.099155 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584420 16.196223 33 H 2.150754 3.226493 2.129907 7.328676 14.507680 34 H 5.889639 4.234795 4.478539 4.133284 11.245702 35 H 7.476208 6.944998 6.585427 5.462163 10.934902 36 H 6.035502 4.889719 4.040665 2.560896 9.709128 37 H 10.047587 8.027831 8.066938 3.350035 7.731955 38 H 11.843744 9.940954 9.778427 4.093747 5.635767 39 H 13.956272 12.175594 11.874127 5.844512 3.486047 40 H 12.523167 11.289842 10.572926 4.860286 3.488925 41 H 10.092445 8.809171 8.125897 2.464077 5.654172 42 H 3.931476 3.305228 2.068794 4.940717 12.119322 43 H 4.148919 2.782563 2.084950 5.094645 12.401781 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617668 1.516418 0.000000 15 C 4.669377 4.121853 2.677887 1.554084 0.000000 16 C 5.076646 5.054664 3.893786 2.587353 1.485037 17 C 5.804665 5.750659 4.986982 3.821155 2.457553 18 C 6.367279 5.878476 5.296792 4.361677 2.818460 19 C 5.790367 4.924667 4.472741 3.852774 2.412782 20 C 4.842342 3.857269 3.148130 2.661753 1.475209 21 C 5.490168 4.794195 2.596800 1.472554 1.574314 22 C 6.620572 6.175858 3.877936 2.617416 2.674255 23 C 8.505921 8.401524 6.079236 4.784842 4.870478 24 C 8.805466 8.377702 6.027459 4.829452 4.733785 25 C 10.207314 9.648566 7.302173 6.183553 5.979418 26 C 11.287305 10.867342 8.478218 7.327600 7.201177 27 C 12.581958 12.060365 9.681350 8.578764 8.381045 28 C 12.897484 12.167670 9.859690 8.845016 8.525957 29 C 11.973634 11.100823 8.876561 7.932144 7.531744 30 C 10.607201 9.795975 7.550107 6.561633 6.195921 31 C 14.298455 13.507455 11.221012 10.243214 9.889696 32 H 1.080210 3.134448 4.462126 4.884479 5.443154 33 H 3.150011 1.080287 2.876186 4.058929 4.419188 34 H 5.158951 5.481569 4.171696 2.768380 2.226661 35 H 7.438307 6.928346 6.317246 5.342629 3.791066 36 H 5.962892 4.893759 2.760788 2.185908 2.209894 37 H 9.275912 9.324070 7.023689 5.725013 5.841734 38 H 11.208084 10.977481 8.574767 7.378839 7.371367 39 H 13.433040 12.999613 10.596354 9.473778 9.322392 40 H 12.409211 11.385413 9.264892 8.416913 7.934610 41 H 9.933484 8.985714 6.839065 5.935685 5.484845 42 H 4.143982 2.665994 1.087397 2.175499 2.896546 43 H 3.893550 3.176323 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726960 4.044952 3.616467 2.649924 22 C 3.095913 4.133868 4.643432 4.573455 3.880561 23 C 4.720562 5.567108 6.300248 6.604446 6.139449 24 C 4.841452 5.576958 5.999931 6.180771 5.785543 25 C 6.105057 6.668319 6.902488 7.107726 6.857848 26 C 7.184185 7.737079 8.085346 8.398089 8.165696 27 C 8.393835 8.844596 9.059851 9.373579 9.231170 28 C 8.669913 9.021842 9.011136 9.236464 9.178251 29 C 7.809817 8.134484 7.976028 8.089102 8.044962 30 C 6.494091 6.916448 6.853562 6.941269 6.801730 31 C 10.038465 10.319817 10.226121 10.455868 10.464137 32 H 5.612701 6.269255 6.959895 6.533132 5.690491 33 H 5.522178 6.127739 6.006434 4.885316 3.868629 34 H 1.082889 2.109503 3.402440 3.828513 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381287 4.359024 3.684824 2.728058 37 H 5.538023 6.326389 7.149640 7.561293 7.141938 38 H 7.236447 7.864309 8.396421 8.771393 8.475780 39 H 9.260452 9.713301 10.000779 10.371226 10.228800 40 H 8.305102 8.541694 8.202157 8.234297 8.265151 41 H 5.936169 6.332416 6.118629 6.072591 5.934873 42 H 4.305814 5.242899 5.254459 4.231883 2.933983 43 H 4.676036 5.872257 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097036 4.721659 3.024829 2.507393 1.400824 27 C 7.281680 5.973542 4.407831 3.778586 2.421881 28 C 7.448809 6.305958 5.209433 4.268415 2.793507 29 C 6.486406 5.516677 4.953250 3.764002 2.421447 30 C 5.125054 4.130576 3.771792 2.484878 1.400292 31 C 8.829907 7.726985 6.623698 5.706800 4.231903 32 H 6.320218 7.339354 9.052711 9.475912 10.908690 33 H 4.999405 6.450242 8.783482 8.595313 9.769733 34 H 2.968772 3.076152 4.279149 4.701669 6.052655 35 H 4.842931 5.244572 6.654001 6.264941 6.981823 36 H 1.085542 2.129428 4.483872 3.906920 4.937877 37 H 4.931125 3.482382 1.080023 2.211394 2.944257 38 H 6.291934 4.839901 2.725374 2.734148 2.161375 39 H 8.227247 6.869130 5.071574 4.655329 3.406622 40 H 6.949359 6.155324 5.896414 4.634550 3.406265 41 H 4.466913 3.730110 4.035694 2.673466 2.145541 42 H 2.752523 4.145138 6.480888 6.199320 7.341432 43 H 3.077338 4.102064 6.081194 6.113111 7.381807 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249436 13.639023 12.769214 11.391949 33 H 11.047024 12.169975 12.157114 11.016440 9.767262 34 H 6.985945 8.266515 8.714474 7.997221 6.665135 35 H 8.114342 8.972820 8.842753 7.825076 6.828465 36 H 6.256498 7.319969 7.303549 6.217657 4.927883 37 H 2.914790 4.248419 5.283673 5.309353 4.310940 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599629 9.713059 9.737732 8.653303 7.387257 43 H 8.470772 9.682923 9.934994 9.031888 7.721375 31 32 33 34 35 31 C 0.000000 32 H 15.054174 0.000000 33 H 13.448191 4.165531 0.000000 34 H 10.112836 5.561689 6.092763 0.000000 35 H 9.972552 8.003772 6.997630 4.185578 0.000000 36 H 8.622636 6.889619 4.865453 3.979353 5.083127 37 H 6.626406 9.743005 9.761307 4.968419 7.445103 38 H 4.587856 11.772499 11.255822 6.877730 8.490584 39 H 2.672164 14.060656 13.148291 9.052550 9.897654 40 H 2.673248 13.250258 11.202916 8.612494 7.985659 41 H 4.602988 10.766422 8.885851 6.258068 6.131415 42 H 11.045235 5.193493 2.568673 4.792613 6.215872 43 H 11.294532 4.798118 3.534782 4.763700 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605912 2.255499 0.000000 39 H 8.319493 4.703003 2.462460 0.000000 40 H 6.540980 6.331143 4.957396 4.298185 0.000000 41 H 4.124308 4.781615 4.293615 4.957497 2.485961 42 H 2.492206 7.489582 8.827459 10.680041 8.921684 43 H 3.227048 6.963880 8.499350 10.550187 9.473361 41 42 43 41 H 0.000000 42 H 6.571550 0.000000 43 H 7.097890 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256895 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7053801008 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 3310 2653. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1083. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2137 414. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001573 -0.000000404 -0.000000058 2 9 -0.000000411 -0.000001949 0.000000470 3 9 -0.000001485 0.000001383 -0.000000163 4 8 0.000001078 0.000000752 -0.000000243 5 1 0.000001116 0.000000971 -0.000000270 6 7 -0.000000534 0.000002480 -0.000000319 7 7 0.000000410 0.000001778 -0.000000347 8 7 -0.000000034 0.000002142 -0.000000283 9 7 0.000000225 -0.000000088 -0.000000003 10 7 -0.000000231 -0.000002253 0.000000397 11 6 0.000000225 0.000002134 -0.000000457 12 6 -0.000000714 0.000002529 -0.000000453 13 6 0.000000022 0.000002024 -0.000000380 14 6 0.000000232 0.000000852 -0.000000203 15 6 -0.000000348 0.000000253 0.000000154 16 6 -0.000000379 -0.000000623 0.000000056 17 6 -0.000001077 -0.000001009 0.000000207 18 6 -0.000001618 -0.000000991 0.000000400 19 6 -0.000002303 -0.000000376 0.000000288 20 6 -0.000001714 0.000000753 0.000000050 21 6 -0.000000076 0.000000648 -0.000000152 22 6 0.000000440 -0.000000035 -0.000000054 23 6 0.000001607 -0.000000980 -0.000000040 24 6 0.000000802 -0.000000828 -0.000000002 25 6 0.000000626 -0.000001075 0.000000116 26 6 0.000001200 -0.000001597 0.000000255 27 6 0.000001077 -0.000001675 0.000000251 28 6 0.000000167 -0.000001664 0.000000344 29 6 -0.000000545 -0.000001308 0.000000398 30 6 -0.000000216 -0.000000785 0.000000231 31 6 0.000000035 -0.000002103 0.000000152 32 1 0.000000576 0.000001877 -0.000000366 33 1 -0.000001321 0.000002843 -0.000000336 34 1 0.000000490 -0.000000831 0.000000103 35 1 -0.000002133 -0.000001677 0.000000473 36 1 -0.000000526 0.000001056 -0.000000101 37 1 0.000002179 -0.000001349 0.000000014 38 1 0.000001949 -0.000001683 0.000000064 39 1 0.000001577 -0.000002218 0.000000180 40 1 -0.000001133 -0.000001110 0.000000267 41 1 -0.000000735 -0.000000542 0.000000137 42 1 -0.000000631 0.000002276 -0.000000305 43 1 0.000000559 0.000002400 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002843 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 0.000000251 RMS 0.000000059 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 71 Trust test= 0.00D+00 RLast= 1.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00199 0.00244 0.00360 0.01040 0.01130 Eigenvalues --- 0.01308 0.01570 0.01597 0.01724 0.01801 Eigenvalues --- 0.01846 0.01889 0.01959 0.02048 0.02092 Eigenvalues --- 0.02110 0.02146 0.02155 0.02189 0.02199 Eigenvalues --- 0.02208 0.02219 0.02267 0.02380 0.02423 Eigenvalues --- 0.02509 0.02552 0.02556 0.02613 0.02682 Eigenvalues --- 0.03229 0.03400 0.04705 0.05310 0.05765 Eigenvalues --- 0.05885 0.05935 0.06556 0.07309 0.07501 Eigenvalues --- 0.08276 0.09103 0.09327 0.10551 0.12541 Eigenvalues --- 0.13177 0.13992 0.15808 0.15885 0.15995 Eigenvalues --- 0.16000 0.16005 0.16012 0.16064 0.16124 Eigenvalues --- 0.16586 0.17091 0.17820 0.20669 0.21529 Eigenvalues --- 0.21995 0.22206 0.22858 0.23008 0.23736 Eigenvalues --- 0.23824 0.24254 0.24372 0.24614 0.24979 Eigenvalues --- 0.25046 0.25536 0.26084 0.26695 0.28408 Eigenvalues --- 0.29497 0.29933 0.30694 0.31515 0.33029 Eigenvalues --- 0.33197 0.33525 0.34345 0.34667 0.34997 Eigenvalues --- 0.35117 0.35221 0.35268 0.35372 0.35405 Eigenvalues --- 0.35439 0.35533 0.35581 0.35699 0.35915 Eigenvalues --- 0.36031 0.36230 0.37164 0.40146 0.42277 Eigenvalues --- 0.42507 0.44003 0.45783 0.45976 0.46337 Eigenvalues --- 0.46927 0.47831 0.48392 0.48969 0.49516 Eigenvalues --- 0.50840 0.51129 0.52026 0.52975 0.54041 Eigenvalues --- 0.54921 0.55549 0.56981 0.58939 0.60989 Eigenvalues --- 0.64773 0.67720 1.29897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-4.67485211D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98661121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002713 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 -0.00000 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A7 2.27655 -0.00000 0.00000 -0.00000 -0.00000 2.27655 A8 1.95004 -0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 0.00000 0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 0.00000 0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 -0.00000 0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87436 -0.00000 0.00000 -0.00000 -0.00000 1.87436 A20 1.91286 -0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97810 -0.00000 0.00000 -0.00000 -0.00000 1.97809 A22 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A23 2.00006 0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12778 0.00000 0.00000 0.00000 0.00000 3.12778 D100 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D103 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.417242D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584689 5.330228 7.265233 2 9 0 -1.125416 7.963634 3.821264 3 9 0 3.877706 9.621050 3.833796 4 8 0 3.100411 5.639132 4.899514 5 1 0 3.273674 5.388919 3.970144 6 7 0 5.295533 7.402867 0.961002 7 7 0 4.412829 6.002135 2.487206 8 7 0 4.967157 7.072511 3.096473 9 7 0 2.037937 7.548848 8.475195 10 7 0 -0.336871 9.378657 15.477700 11 6 0 4.631977 6.248181 1.207782 12 6 0 5.484379 7.896156 2.171173 13 6 0 4.926717 7.188453 4.545399 14 6 0 3.519880 6.944311 5.056013 15 6 0 2.407651 8.020031 4.911271 16 6 0 1.048170 7.531958 4.566407 17 6 0 0.103984 8.391320 4.140020 18 6 0 0.340273 9.823136 4.264378 19 6 0 1.629381 10.190989 4.202219 20 6 0 2.656462 9.360452 4.347707 21 6 0 3.044799 7.597270 6.287418 22 6 0 2.261882 6.935247 7.351276 23 6 0 0.958221 5.544086 8.847054 24 6 0 1.299556 6.773114 9.341392 25 6 0 0.947529 7.316330 10.666803 26 6 0 0.338344 6.517529 11.643080 27 6 0 0.004302 7.043595 12.880724 28 6 0 0.282792 8.386641 13.160042 29 6 0 0.896381 9.193151 12.195964 30 6 0 1.225017 8.657216 10.959791 31 6 0 -0.060462 8.936611 14.444057 32 1 0 4.300949 5.570862 0.434147 33 1 0 5.970575 8.826981 2.424545 34 1 0 0.817737 6.479327 4.673727 35 1 0 -0.478040 10.458543 4.597243 36 1 0 3.667925 8.390598 6.688352 37 1 0 0.377359 4.763350 9.315562 38 1 0 0.129590 5.472163 11.442408 39 1 0 -0.466200 6.422540 13.634560 40 1 0 1.110348 10.232227 12.419992 41 1 0 1.700267 9.271545 10.204346 42 1 0 5.298553 8.173776 4.816153 43 1 0 5.571052 6.420326 4.982471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112770 0.000000 3 F 5.953473 5.270523 0.000000 4 O 2.826564 4.942018 4.194712 0.000000 5 H 3.703205 5.099344 4.277192 0.977934 0.000000 6 N 7.603257 7.051535 3.896602 4.841611 4.147147 7 N 5.592797 6.024894 3.898231 2.770098 1.967946 8 N 5.644041 6.199908 2.868030 2.964839 2.542767 9 N 2.567434 5.642509 5.405678 4.190628 5.146632 10 N 9.355575 11.768457 12.385553 11.734435 12.703460 11 C 6.842610 6.551385 4.340635 4.042959 3.195928 12 C 6.909487 6.812983 2.884609 4.268642 3.796017 13 C 4.692510 6.144394 2.743051 2.420988 2.510336 14 C 3.351250 4.913491 2.964252 1.379832 1.912844 15 C 3.667894 3.697818 2.425959 2.479664 2.925485 16 C 3.524079 2.337960 3.592673 2.811662 3.146587 17 C 4.618412 1.340128 3.980828 4.138834 4.369234 18 C 5.544360 2.408805 3.569268 5.052489 5.324818 19 C 5.745525 3.563025 2.348517 4.834207 5.081086 20 C 5.089535 4.065814 1.350353 3.788114 4.036902 21 C 2.868366 4.858686 3.287808 2.400766 3.209199 22 C 1.744156 4.999234 4.711379 2.897271 3.853168 23 C 1.714746 5.954352 7.090683 4.492336 5.400894 24 C 2.544338 6.145700 6.714999 4.925370 5.887567 25 C 3.990144 7.181747 7.783807 6.380401 7.346503 26 C 4.704105 8.087930 9.118325 7.340046 8.292398 27 C 6.080048 9.175867 10.173173 8.675144 9.634583 28 C 6.766489 9.453822 10.071050 9.150088 10.118594 29 C 6.301432 8.702584 8.888040 8.409933 9.369515 30 C 4.984774 7.547460 7.664564 7.025162 7.983354 31 C 8.200490 10.720286 11.338222 10.581247 11.550127 32 H 7.355251 6.829595 5.304787 4.624441 3.686689 33 H 7.409153 7.283494 2.645115 4.952343 4.634913 34 H 2.936758 2.589537 4.465346 2.442848 2.777705 35 H 6.137804 2.691804 4.500753 6.010275 6.337957 36 H 3.746802 5.601661 3.115528 3.330552 4.068681 37 H 2.445985 6.533564 8.117847 5.261510 6.111749 38 H 4.425636 8.115682 9.442067 7.187707 8.107215 39 H 6.779942 9.955415 11.187268 9.467601 10.414220 40 H 7.129245 9.169693 9.041824 9.034073 9.976851 41 H 4.917898 7.102031 6.741462 6.579975 7.511037 42 H 5.279825 6.503948 2.253538 3.356069 3.545602 43 H 4.721272 6.969425 3.798882 2.592531 2.714139 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624835 6.143115 0.000000 10 N 15.695930 14.237748 13.665496 7.617282 0.000000 11 C 1.354439 1.321170 2.087826 7.825347 15.431133 12 C 1.320421 2.198957 1.342420 7.193001 14.599603 13 C 3.609695 2.430553 1.454119 4.890627 12.329540 14 C 4.486907 2.878163 2.439435 3.775238 11.375945 15 C 4.932076 3.737477 3.277552 3.613898 11.001259 16 C 5.572764 4.240798 4.210730 4.032189 11.152800 17 C 6.167283 5.196744 5.145745 4.821169 11.389125 18 C 6.428420 5.860384 5.507993 5.077935 11.242539 19 C 5.632031 5.313695 4.699821 5.040451 11.474428 20 C 4.718750 4.221917 3.484189 4.549796 11.525499 21 C 5.785698 4.342531 3.762042 2.408834 9.953407 22 C 7.089238 5.399671 5.043877 1.299943 8.874826 23 C 9.190057 7.252020 7.174735 2.307192 7.768311 24 C 9.305662 7.567479 7.248444 1.377414 6.864476 25 C 10.635563 8.980046 8.574774 2.458902 5.389583 26 C 11.809501 10.034794 9.735420 3.740018 4.831799 27 C 13.046301 11.337767 10.970976 4.878488 3.509017 28 C 13.225428 11.689846 11.177908 5.072497 2.596077 29 C 12.197623 10.807773 10.191616 4.225045 3.510714 30 C 10.868223 9.433785 8.851365 2.839461 4.834405 31 C 14.588757 13.099151 12.550676 6.477382 1.157680 32 H 2.150120 2.100849 3.128381 8.584411 16.196209 33 H 2.150754 3.226493 2.129907 7.328686 14.507690 34 H 5.889644 4.234770 4.478535 4.133270 11.245668 35 H 7.476199 6.944958 6.585415 5.462140 10.934826 36 H 6.035500 4.889710 4.040662 2.560900 9.709134 37 H 10.047594 8.027830 8.066941 3.350035 7.731955 38 H 11.843752 9.940959 9.778435 4.093748 5.635766 39 H 13.956277 12.175597 11.874135 5.844512 3.486046 40 H 12.523159 11.289832 10.572927 4.860285 3.488925 41 H 10.092438 8.809159 8.125895 2.464076 5.654172 42 H 3.931475 3.305227 2.068794 4.940722 12.119337 43 H 4.148916 2.782572 2.084951 5.094663 12.401819 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539444 0.000000 14 C 4.065740 3.617674 1.516418 0.000000 15 C 4.669358 4.121860 2.677886 1.554084 0.000000 16 C 5.076624 5.054674 3.893785 2.587352 1.485037 17 C 5.804635 5.750669 4.986980 3.821155 2.457553 18 C 6.367244 5.878484 5.296790 4.361676 2.818459 19 C 5.790334 4.924673 4.472741 3.852775 2.412783 20 C 4.842315 3.857276 3.148130 2.661753 1.475209 21 C 5.490162 4.794200 2.596801 1.472554 1.574314 22 C 6.620568 6.175864 3.877938 2.617417 2.674253 23 C 8.505922 8.401531 6.079238 4.784842 4.870476 24 C 8.805463 8.377708 6.027466 4.829453 4.733778 25 C 10.207310 9.648571 7.302183 6.183555 5.979407 26 C 11.287306 10.867350 8.478230 7.327603 7.201167 27 C 12.581956 12.060372 9.681364 8.578767 8.381032 28 C 12.897478 12.167675 9.859704 8.845018 8.525940 29 C 11.973623 11.100826 8.876574 7.932145 7.531726 30 C 10.607191 9.795978 7.550118 6.561634 6.195904 31 C 14.298448 13.507460 11.221027 10.243216 9.889677 32 H 1.080210 3.134447 4.462127 4.884473 5.443128 33 H 3.150011 1.080287 2.876185 4.058939 4.419208 34 H 5.158937 5.481581 4.171695 2.768380 2.226661 35 H 7.438271 6.928354 6.317244 5.342627 3.791065 36 H 5.962885 4.893760 2.760790 2.185909 2.209894 37 H 9.275915 9.324077 7.023691 5.725014 5.841732 38 H 11.208089 10.977491 8.574778 7.378843 7.371360 39 H 13.433042 12.999622 10.596369 9.473782 9.322380 40 H 12.409196 11.385415 9.264905 8.416913 7.934590 41 H 9.933469 8.985714 6.839074 5.935684 5.484827 42 H 4.143981 2.665994 1.087397 2.175500 2.896550 43 H 3.893555 3.176315 1.093718 2.118319 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359982 1.342006 0.000000 20 C 2.444959 2.738155 2.363419 1.328854 0.000000 21 C 2.636792 3.726960 4.044951 3.616468 2.649924 22 C 3.095909 4.133864 4.643427 4.573453 3.880559 23 C 4.720558 5.567102 6.300242 6.604442 6.139446 24 C 4.841438 5.576939 5.999911 6.180757 5.785534 25 C 6.105035 6.668288 6.902455 7.107703 6.857832 26 C 7.184165 7.737049 8.085313 8.398066 8.165682 27 C 8.393809 8.844558 9.059809 9.373549 9.231152 28 C 8.669882 9.021796 9.011086 9.236427 9.178228 29 C 7.809785 8.134436 7.975976 8.089062 8.044937 30 C 6.494062 6.916408 6.853517 6.941236 6.801708 31 C 10.038431 10.319766 10.226064 10.455826 10.464111 32 H 5.612668 6.269210 6.959846 6.533087 5.690456 33 H 5.522203 6.127769 6.006464 4.885346 3.868655 34 H 1.082889 2.109503 3.402440 3.828515 3.433378 35 H 3.300783 2.195727 1.088200 2.160754 3.330642 36 H 3.478941 4.381287 4.359023 3.684824 2.728057 37 H 5.538019 6.326384 7.149634 7.561290 7.141936 38 H 7.236432 7.864287 8.396397 8.771377 8.475770 39 H 9.260428 9.713263 10.000738 10.371197 10.228782 40 H 8.305066 8.541642 8.202099 8.234252 8.265123 41 H 5.936140 6.332374 6.118583 6.072556 5.934849 42 H 4.305817 5.242903 5.254463 4.231889 2.933988 43 H 4.676034 5.872255 6.281387 5.510305 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097037 4.721660 3.024830 2.507393 1.400824 27 C 7.281680 5.973542 4.407832 3.778587 2.421881 28 C 7.448809 6.305958 5.209433 4.268416 2.793507 29 C 6.486405 5.516677 4.953251 3.764002 2.421447 30 C 5.125053 4.130575 3.771792 2.484878 1.400292 31 C 8.829906 7.726984 6.623699 5.706800 4.231903 32 H 6.320208 7.339347 9.052710 9.475906 10.908682 33 H 4.999414 6.450251 8.783491 8.595322 9.769743 34 H 2.968771 3.076147 4.279143 4.701654 6.052634 35 H 4.842930 5.244567 6.653993 6.264917 6.981783 36 H 1.085543 2.129429 4.483873 3.906922 4.937881 37 H 4.931125 3.482382 1.080023 2.211394 2.944258 38 H 6.291936 4.839902 2.725375 2.734148 2.161375 39 H 8.227247 6.869131 5.071575 4.655329 3.406622 40 H 6.949357 6.155323 5.896414 4.634549 3.406265 41 H 4.466910 3.730108 4.035694 2.673466 2.145541 42 H 2.752524 4.145139 6.480889 6.199324 7.341439 43 H 3.077343 4.102071 6.081202 6.113128 7.381831 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789964 2.408755 1.386849 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926383 13.249431 13.639011 12.769197 11.391933 33 H 11.047036 12.169986 12.157125 11.016449 9.767271 34 H 6.985925 8.266491 8.714445 7.997191 6.665109 35 H 8.114302 8.972768 8.842690 7.825011 6.828411 36 H 6.256502 7.319974 7.303554 6.217662 4.927887 37 H 2.914790 4.248419 5.283674 5.309353 4.310940 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084135 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599637 9.713069 9.737744 8.653314 7.387266 43 H 8.470797 9.682953 9.935027 9.031920 7.721403 31 32 33 34 35 31 C 0.000000 32 H 15.054161 0.000000 33 H 13.448201 4.165531 0.000000 34 H 10.112805 5.561665 6.092786 0.000000 35 H 9.972482 8.003721 6.997661 4.185577 0.000000 36 H 8.622642 6.889610 4.865459 3.979352 5.083125 37 H 6.626406 9.743007 9.761316 4.968414 7.445097 38 H 4.587855 11.772502 11.255833 6.877715 8.490553 39 H 2.672164 14.060654 13.148302 9.052527 9.897603 40 H 2.673248 13.250236 11.202924 8.612462 7.985587 41 H 4.602988 10.766401 8.885858 6.258042 6.131361 42 H 11.045248 5.193492 2.568673 4.792615 6.215876 43 H 11.294568 4.798125 3.534769 4.763697 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557606 0.000000 38 H 6.605916 2.255500 0.000000 39 H 8.319497 4.703004 2.462460 0.000000 40 H 6.540986 6.331143 4.957396 4.298185 0.000000 41 H 4.124313 4.781615 4.293615 4.957497 2.485961 42 H 2.492206 7.489582 8.827466 10.680052 8.921696 43 H 3.227057 6.963886 8.499372 10.550217 9.473394 41 42 43 41 H 0.000000 42 H 6.571559 0.000000 43 H 7.097916 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256912 0.0636733 0.0617328 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7066445928 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000038 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2778 156. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3036. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2828 128. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001593 -0.000000378 -0.000000180 2 9 -0.000000869 -0.000001988 0.000000297 3 9 -0.000001993 0.000001320 0.000000025 4 8 0.000001057 0.000000849 -0.000000170 5 1 0.000001173 0.000000924 -0.000000341 6 7 -0.000000584 0.000002373 -0.000000317 7 7 0.000000631 0.000001780 -0.000000401 8 7 0.000000056 0.000002013 -0.000000331 9 7 0.000000104 -0.000000238 0.000000181 10 7 -0.000000130 -0.000002225 0.000000583 11 6 0.000000278 0.000002095 -0.000000417 12 6 -0.000000992 0.000002796 -0.000000440 13 6 -0.000000039 0.000002073 -0.000000305 14 6 0.000000177 0.000000970 -0.000000212 15 6 -0.000000776 0.000000624 -0.000000004 16 6 0.000000079 -0.000000621 0.000000256 17 6 -0.000000599 -0.000001654 0.000000458 18 6 -0.000002038 -0.000000654 0.000000206 19 6 -0.000001565 -0.000000404 0.000000356 20 6 -0.000001305 0.000000357 -0.000000024 21 6 0.000000003 0.000000711 -0.000000333 22 6 0.000000450 -0.000000022 -0.000000137 23 6 0.000001474 -0.000000863 0.000000117 24 6 0.000000921 -0.000000636 0.000000126 25 6 0.000000607 -0.000001145 0.000000054 26 6 0.000001298 -0.000001518 0.000000066 27 6 0.000001062 -0.000002184 0.000000103 28 6 0.000000253 -0.000001512 0.000000414 29 6 -0.000000378 -0.000001148 -0.000000005 30 6 -0.000000273 -0.000000906 0.000000178 31 6 -0.000000178 -0.000002044 0.000000234 32 1 0.000000644 0.000001852 -0.000000316 33 1 -0.000001321 0.000002842 -0.000000350 34 1 0.000000470 -0.000000563 0.000000052 35 1 -0.000002335 -0.000001534 0.000000529 36 1 -0.000000604 0.000000903 -0.000000104 37 1 0.000002190 -0.000001369 -0.000000001 38 1 0.000001960 -0.000001627 0.000000126 39 1 0.000001570 -0.000002248 0.000000285 40 1 -0.000001140 -0.000001058 0.000000318 41 1 -0.000000806 -0.000000560 0.000000236 42 1 -0.000000675 0.000002158 -0.000000345 43 1 0.000000551 0.000002458 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002842 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 0.000000343 RMS 0.000000096 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= -9.09D-13 DEPred=-1.42D-11 R= 6.42D-02 Trust test= 6.42D-02 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00122 0.00233 0.00361 0.01048 0.01136 Eigenvalues --- 0.01317 0.01570 0.01595 0.01712 0.01799 Eigenvalues --- 0.01851 0.01892 0.01968 0.02056 0.02092 Eigenvalues --- 0.02114 0.02146 0.02155 0.02189 0.02199 Eigenvalues --- 0.02208 0.02222 0.02264 0.02399 0.02419 Eigenvalues --- 0.02509 0.02557 0.02597 0.02619 0.02752 Eigenvalues --- 0.03236 0.03433 0.04699 0.05336 0.05766 Eigenvalues --- 0.05887 0.06036 0.06567 0.07314 0.07552 Eigenvalues --- 0.08279 0.09142 0.09433 0.10497 0.12400 Eigenvalues --- 0.13131 0.14201 0.15817 0.15892 0.15997 Eigenvalues --- 0.16001 0.16007 0.16013 0.16089 0.16126 Eigenvalues --- 0.16658 0.17186 0.17815 0.20693 0.21532 Eigenvalues --- 0.21997 0.22219 0.22899 0.23206 0.23811 Eigenvalues --- 0.23879 0.24231 0.24416 0.24606 0.24990 Eigenvalues --- 0.25062 0.25604 0.26124 0.26857 0.28450 Eigenvalues --- 0.29388 0.29922 0.31125 0.31570 0.32965 Eigenvalues --- 0.33245 0.33514 0.34377 0.34669 0.35026 Eigenvalues --- 0.35116 0.35221 0.35289 0.35406 0.35421 Eigenvalues --- 0.35463 0.35567 0.35583 0.35770 0.35913 Eigenvalues --- 0.36039 0.36309 0.37274 0.40405 0.42329 Eigenvalues --- 0.42513 0.43855 0.45792 0.46151 0.46370 Eigenvalues --- 0.46896 0.47881 0.48317 0.48906 0.49680 Eigenvalues --- 0.50882 0.51220 0.51980 0.52960 0.54173 Eigenvalues --- 0.54800 0.55562 0.57029 0.58981 0.61077 Eigenvalues --- 0.64904 0.67789 1.30039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.30528346D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28055 0.71945 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 0.00000 -0.00000 0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 -0.00000 0.00000 2.18770 R16 2.04130 -0.00000 -0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R18 2.86561 -0.00000 0.00000 -0.00000 0.00000 2.86561 R19 2.05488 -0.00000 -0.00000 0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 -0.00000 0.00000 -0.00000 2.06683 R21 2.93679 -0.00000 0.00000 -0.00000 0.00000 2.93679 R22 2.78272 -0.00000 0.00000 -0.00000 0.00000 2.78272 R23 2.80631 -0.00000 -0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 -0.00000 0.00000 -0.00000 2.78774 R25 2.97502 0.00000 -0.00000 0.00000 -0.00000 2.97502 R26 2.54363 0.00000 -0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 -0.00000 0.00000 -0.00000 2.04636 R28 2.75239 0.00000 0.00000 -0.00000 0.00000 2.75239 R29 2.53602 0.00000 -0.00000 0.00000 -0.00000 2.53602 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51117 -0.00000 -0.00000 0.00000 -0.00000 2.51117 R32 2.79208 0.00000 0.00000 -0.00000 0.00000 2.79208 R33 2.05138 -0.00000 -0.00000 0.00000 -0.00000 2.05138 R34 2.58512 -0.00000 0.00000 -0.00000 -0.00000 2.58512 R35 2.04095 -0.00000 -0.00000 0.00000 0.00000 2.04095 R36 2.78741 -0.00000 -0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 0.00000 -0.00000 0.00000 2.64617 R39 2.61854 -0.00000 -0.00000 0.00000 -0.00000 2.61854 R40 2.04984 -0.00000 -0.00000 0.00000 -0.00000 2.04984 R41 2.64518 0.00000 0.00000 -0.00000 0.00000 2.64518 R42 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 -0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 -0.00000 -0.00000 2.71818 R45 2.62076 -0.00000 -0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 0.00000 0.00000 -0.00000 0.00000 2.04898 R47 2.04751 -0.00000 -0.00000 0.00000 -0.00000 2.04751 A1 1.55237 0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 -0.00000 0.00000 -0.00000 0.00000 1.87124 A3 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D91 0.00747 -0.00000 -0.00000 0.00000 0.00000 0.00747 D92 -3.12402 0.00000 0.00000 0.00000 0.00000 -3.12402 D93 3.13492 0.00000 0.00000 -0.00000 0.00000 3.13492 D94 -0.00541 0.00000 0.00000 -0.00000 0.00000 -0.00541 D95 -0.00597 0.00000 0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 0.00000 -0.00000 0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D99 3.12778 -0.00000 -0.00000 -0.00000 -0.00000 3.12777 D100 -0.00892 -0.00000 -0.00000 -0.00000 -0.00000 -0.00892 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D103 3.13538 -0.00000 -0.00000 -0.00000 -0.00000 3.13538 D104 -0.00335 0.00000 0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 -0.00000 0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D111 -3.13943 -0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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 0.000014 0.000004 NO Predicted change in Energy=-2.134974D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584670 5.330238 7.265226 2 9 0 -1.125415 7.963642 3.821245 3 9 0 3.877708 9.621051 3.833793 4 8 0 3.100404 5.639136 4.899515 5 1 0 3.273676 5.388920 3.970147 6 7 0 5.295540 7.402856 0.961008 7 7 0 4.412844 6.002123 2.487216 8 7 0 4.967160 7.072507 3.096480 9 7 0 2.037929 7.548853 8.475193 10 7 0 -0.336848 9.378643 15.477714 11 6 0 4.631993 6.248166 1.207791 12 6 0 5.484377 7.896153 2.171178 13 6 0 4.926714 7.188455 4.545404 14 6 0 3.519874 6.944314 5.056013 15 6 0 2.407647 8.020036 4.911266 16 6 0 1.048167 7.531964 4.566397 17 6 0 0.103983 8.391326 4.140005 18 6 0 0.340274 9.823142 4.264362 19 6 0 1.629383 10.190994 4.202208 20 6 0 2.656462 9.360456 4.347701 21 6 0 3.044790 7.597276 6.287416 22 6 0 2.261870 6.935254 7.351272 23 6 0 0.958206 5.544094 8.847049 24 6 0 1.299547 6.773118 9.341390 25 6 0 0.947526 7.316331 10.666804 26 6 0 0.338357 6.517523 11.643085 27 6 0 0.004321 7.043586 12.880733 28 6 0 0.282802 8.386634 13.160050 29 6 0 0.896375 9.193150 12.195966 30 6 0 1.225005 8.657220 10.959791 31 6 0 -0.060446 8.936600 14.444068 32 1 0 4.300974 5.570840 0.434158 33 1 0 5.970566 8.826983 2.424546 34 1 0 0.817732 6.479334 4.673718 35 1 0 -0.478040 10.458552 4.597223 36 1 0 3.667915 8.390604 6.688352 37 1 0 0.377341 4.763359 9.315556 38 1 0 0.129612 5.472155 11.442415 39 1 0 -0.466169 6.422526 13.634572 40 1 0 1.110335 10.232228 12.419994 41 1 0 1.700244 9.271553 10.204342 42 1 0 5.298549 8.173779 4.816156 43 1 0 5.571047 6.420330 4.982482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112767 0.000000 3 F 5.953472 5.270522 0.000000 4 O 2.826563 4.942018 4.194711 0.000000 5 H 3.703205 5.099350 4.277193 0.977934 0.000000 6 N 7.603253 7.051532 3.896605 4.841607 4.147142 7 N 5.592797 6.024907 3.898240 2.770098 1.967945 8 N 5.644040 6.199910 2.868033 2.964838 2.542764 9 N 2.567434 5.642520 5.405681 4.190626 5.146632 10 N 9.355574 11.768489 12.385562 11.734433 12.703459 11 C 6.842608 6.551393 4.340643 4.042957 3.195925 12 C 6.909484 6.812976 2.884606 4.268638 3.796012 13 C 4.692510 6.144395 2.743051 2.420989 2.510335 14 C 3.351250 4.913491 2.964251 1.379832 1.912844 15 C 3.667892 3.697818 2.425959 2.479664 2.925488 16 C 3.524076 2.337960 3.592672 2.811662 3.146592 17 C 4.618409 1.340128 3.980827 4.138834 4.369239 18 C 5.544358 2.408805 3.569268 5.052489 5.324823 19 C 5.745522 3.563024 2.348517 4.834206 5.081089 20 C 5.089533 4.065814 1.350353 3.788113 4.036905 21 C 2.868366 4.858687 3.287808 2.400765 3.209200 22 C 1.744156 4.999237 4.711379 2.897270 3.853169 23 C 1.714746 5.954359 7.090684 4.492335 5.400894 24 C 2.544338 6.145713 6.715002 4.925368 5.887566 25 C 3.990144 7.181767 7.783812 6.380399 7.346503 26 C 4.704104 8.087958 9.118330 7.340042 8.292396 27 C 6.080047 9.175899 10.173179 8.675140 9.634580 28 C 6.766488 9.453850 10.071057 9.150086 10.118593 29 C 6.301431 8.702602 8.888047 8.409932 9.369516 30 C 4.984774 7.547474 7.664571 7.025162 7.983355 31 C 8.200489 10.720316 11.338230 10.581245 11.550127 32 H 7.355249 6.829609 5.304798 4.624440 3.686686 33 H 7.409149 7.283479 2.645104 4.952339 4.634908 34 H 2.936755 2.589537 4.465346 2.442848 2.777710 35 H 6.137802 2.691805 4.500753 6.010275 6.337962 36 H 3.746803 5.601661 3.115528 3.330552 4.068681 37 H 2.445986 6.533570 8.117848 5.261509 6.111749 38 H 4.425635 8.115715 9.442070 7.187700 8.107210 39 H 6.779941 9.955453 11.187274 9.467596 10.414216 40 H 7.129245 9.169708 9.041833 9.034073 9.976853 41 H 4.917898 7.102036 6.741468 6.579977 7.511040 42 H 5.279826 6.503947 2.253535 3.356069 3.545601 43 H 4.721273 6.969426 3.798881 2.592532 2.714138 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624837 6.143115 0.000000 10 N 15.695932 14.237749 13.665494 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825349 15.431136 12 C 1.320421 2.198957 1.342420 7.192999 14.599601 13 C 3.609695 2.430552 1.454119 4.890624 12.329534 14 C 4.486905 2.878166 2.439435 3.775237 11.375944 15 C 4.932076 3.737486 3.277555 3.613901 11.001268 16 C 5.572762 4.240809 4.210732 4.032196 11.152817 17 C 6.167281 5.196757 5.145748 4.821179 11.389151 18 C 6.428421 5.860398 5.507996 5.077946 11.242569 19 C 5.632033 5.313708 4.699825 5.040459 11.474451 20 C 4.718752 4.221929 3.484192 4.549800 11.525512 21 C 5.785697 4.342534 3.762042 2.408834 9.953408 22 C 7.089237 5.399673 5.043877 1.299943 8.874826 23 C 9.190054 7.252020 7.174734 2.307193 7.768311 24 C 9.305660 7.567480 7.248442 1.377413 6.864475 25 C 10.635562 8.980046 8.574772 2.458903 5.389583 26 C 11.809498 10.034791 9.735414 3.740017 4.831799 27 C 13.046298 11.337765 10.970972 4.878487 3.509017 28 C 13.225429 11.689847 11.177906 5.072497 2.596077 29 C 12.197626 10.807777 10.191618 4.225046 3.510714 30 C 10.868226 9.433789 8.851367 2.839463 4.834404 31 C 14.588758 13.099152 12.550674 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584414 16.196214 33 H 2.150754 3.226493 2.129907 7.328682 14.507687 34 H 5.889640 4.234779 4.478536 4.133276 11.245683 35 H 7.476200 6.944972 6.585419 5.462152 10.934863 36 H 6.035501 4.889714 4.040663 2.560898 9.709132 37 H 10.047591 8.027829 8.066939 3.350035 7.731954 38 H 11.843745 9.940953 9.778427 4.093746 5.635767 39 H 13.956273 12.175593 11.874129 5.844511 3.486047 40 H 12.523164 11.289838 10.572931 4.860287 3.488925 41 H 10.092443 8.809166 8.125900 2.464078 5.654172 42 H 3.931475 3.305227 2.068794 4.940721 12.119332 43 H 4.148917 2.782568 2.084951 5.094656 12.401803 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065741 3.617672 1.516418 0.000000 15 C 4.669364 4.121856 2.677887 1.554084 0.000000 16 C 5.076631 5.054669 3.893785 2.587352 1.485037 17 C 5.804644 5.750663 4.986981 3.821155 2.457553 18 C 6.367255 5.878479 5.296791 4.361677 2.818459 19 C 5.790345 4.924669 4.472741 3.852774 2.412782 20 C 4.842325 3.857272 3.148130 2.661753 1.475209 21 C 5.490164 4.794198 2.596801 1.472554 1.574314 22 C 6.620569 6.175861 3.877937 2.617416 2.674254 23 C 8.505921 8.401528 6.079237 4.784842 4.870478 24 C 8.805464 8.377706 6.027463 4.829452 4.733781 25 C 10.207311 9.648569 7.302179 6.183554 5.979412 26 C 11.287304 10.867345 8.478222 7.327600 7.201173 27 C 12.581956 12.060367 9.681355 8.578764 8.381040 28 C 12.897480 12.167673 9.859699 8.845017 8.525948 29 C 11.973628 11.100827 8.876572 7.932146 7.531733 30 C 10.607196 9.795979 7.550117 6.561635 6.195910 31 C 14.298450 13.507459 11.221021 10.243215 9.889686 32 H 1.080210 3.134448 4.462127 4.884475 5.443137 33 H 3.150011 1.080287 2.876185 4.058935 4.419200 34 H 5.158941 5.481575 4.171696 2.768380 2.226661 35 H 7.438282 6.928348 6.317245 5.342628 3.791065 36 H 5.962888 4.893759 2.760790 2.185909 2.209893 37 H 9.275913 9.324074 7.023690 5.725013 5.841734 38 H 11.208084 10.977483 8.574767 7.378838 7.371367 39 H 13.433039 12.999615 10.596358 9.473778 9.322389 40 H 12.409203 11.385418 9.264905 8.416916 7.934596 41 H 9.933476 8.985718 6.839078 5.935687 5.484831 42 H 4.143982 2.665994 1.087397 2.175500 2.896549 43 H 3.893553 3.176318 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444959 2.738155 2.363419 1.328854 0.000000 21 C 2.636792 3.726960 4.044952 3.616468 2.649924 22 C 3.095911 4.133867 4.643431 4.573455 3.880560 23 C 4.720561 5.567108 6.300248 6.604446 6.139448 24 C 4.841445 5.576950 5.999922 6.180765 5.785539 25 C 6.105046 6.668304 6.902472 7.107715 6.857840 26 C 7.184179 7.737072 8.085338 8.398083 8.165691 27 C 8.393825 8.844583 9.059837 9.373569 9.231163 28 C 8.669897 9.021818 9.011111 9.236445 9.178240 29 C 7.809795 8.134452 7.975995 8.089077 8.044947 30 C 6.494071 6.916420 6.853532 6.941247 6.801716 31 C 10.038446 10.319790 10.226092 10.455847 10.464123 32 H 5.612679 6.269225 6.959863 6.533102 5.690468 33 H 5.522192 6.127755 6.006450 4.885333 3.868644 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478941 4.381287 4.359024 3.684824 2.728057 37 H 5.538022 6.326389 7.149640 7.561293 7.141938 38 H 7.236448 7.864312 8.396423 8.771394 8.475779 39 H 9.260446 9.713292 10.000770 10.371219 10.228794 40 H 8.305075 8.541655 8.202115 8.234265 8.265132 41 H 5.936143 6.332379 6.118590 6.072562 5.934855 42 H 4.305816 5.242902 5.254462 4.231887 2.933987 43 H 4.676035 5.872255 6.281387 5.510304 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097036 4.721659 3.024830 2.507393 1.400824 27 C 7.281679 5.973541 4.407831 3.778586 2.421881 28 C 7.448809 6.305958 5.209432 4.268415 2.793507 29 C 6.486406 5.516677 4.953250 3.764002 2.421446 30 C 5.125055 4.130576 3.771792 2.484878 1.400292 31 C 8.829907 7.726984 6.623698 5.706800 4.231903 32 H 6.320211 7.339349 9.052709 9.475907 10.908684 33 H 4.999410 6.450247 8.783487 8.595318 9.769739 34 H 2.968771 3.076149 4.279147 4.701661 6.052643 35 H 4.842931 5.244571 6.654000 6.264931 6.981805 36 H 1.085542 2.129429 4.483873 3.906921 4.937880 37 H 4.931126 3.482382 1.080023 2.211394 2.944257 38 H 6.291933 4.839900 2.725375 2.734147 2.161375 39 H 8.227246 6.869130 5.071574 4.655329 3.406622 40 H 6.949360 6.155324 5.896413 4.634549 3.406265 41 H 4.466914 3.730111 4.035693 2.673466 2.145541 42 H 2.752524 4.145139 6.480888 6.199322 7.341437 43 H 3.077341 4.102069 6.081198 6.113121 7.381821 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926382 13.249431 13.639015 12.769204 11.391939 33 H 11.047029 12.169980 12.157121 11.016449 9.767270 34 H 6.985939 8.266505 8.714458 7.997200 6.665116 35 H 8.114332 8.972803 8.842721 7.825034 6.828428 36 H 6.256499 7.319970 7.303553 6.217663 4.927889 37 H 2.914791 4.248419 5.283673 5.309351 4.310939 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084135 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599631 9.713062 9.737740 8.653314 7.387267 43 H 8.470781 9.682936 9.935014 9.031912 7.721397 31 32 33 34 35 31 C 0.000000 32 H 15.054166 0.000000 33 H 13.448198 4.165531 0.000000 34 H 10.112819 5.561673 6.092776 0.000000 35 H 9.972516 8.003738 6.997647 4.185577 0.000000 36 H 8.622640 6.889613 4.865456 3.979352 5.083126 37 H 6.626404 9.743005 9.761312 4.968417 7.445103 38 H 4.587856 11.772499 11.255824 6.877731 8.490586 39 H 2.672164 14.060653 13.148295 9.052543 9.897643 40 H 2.673248 13.250245 11.202926 8.612470 7.985606 41 H 4.602988 10.766410 8.885861 6.258045 6.131368 42 H 11.045243 5.193492 2.568673 4.792614 6.215875 43 H 11.294553 4.798122 3.534775 4.763698 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605910 2.255503 0.000000 39 H 8.319493 4.703004 2.462461 0.000000 40 H 6.540988 6.331141 4.957396 4.298185 0.000000 41 H 4.124317 4.781613 4.293615 4.957497 2.485961 42 H 2.492207 7.489582 8.827456 10.680043 8.921698 43 H 3.227054 6.963882 8.499352 10.550196 9.473389 41 42 43 41 H 0.000000 42 H 6.571564 0.000000 43 H 7.097916 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256905 0.0636733 0.0617328 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7061499905 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000026 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1311. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 2412 1998. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3330 327. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001587 -0.000000435 -0.000000111 2 9 -0.000000697 -0.000001966 0.000000382 3 9 -0.000001838 0.000001373 -0.000000036 4 8 0.000001127 0.000000797 -0.000000318 5 1 0.000001120 0.000000953 -0.000000214 6 7 -0.000000560 0.000002497 -0.000000374 7 7 0.000000541 0.000001841 -0.000000372 8 7 0.000000028 0.000002087 -0.000000355 9 7 0.000000148 -0.000000198 0.000000072 10 7 -0.000000215 -0.000002229 0.000000472 11 6 0.000000237 0.000002068 -0.000000379 12 6 -0.000000835 0.000002586 -0.000000393 13 6 -0.000000001 0.000002043 -0.000000350 14 6 0.000000106 0.000000898 -0.000000193 15 6 -0.000000580 0.000000537 0.000000005 16 6 -0.000000077 -0.000000574 0.000000170 17 6 -0.000000757 -0.000001498 0.000000348 18 6 -0.000001925 -0.000000783 0.000000330 19 6 -0.000001791 -0.000000264 0.000000310 20 6 -0.000001469 0.000000376 0.000000010 21 6 -0.000000048 0.000000698 -0.000000268 22 6 0.000000483 -0.000000011 -0.000000048 23 6 0.000001564 -0.000000911 0.000000020 24 6 0.000000865 -0.000000672 0.000000114 25 6 0.000000625 -0.000001098 0.000000071 26 6 0.000001304 -0.000001535 0.000000048 27 6 0.000000995 -0.000002157 0.000000124 28 6 0.000000221 -0.000001644 0.000000263 29 6 -0.000000336 -0.000001091 0.000000025 30 6 -0.000000245 -0.000000967 0.000000153 31 6 -0.000000118 -0.000001937 0.000000548 32 1 0.000000582 0.000001867 -0.000000353 33 1 -0.000001310 0.000002825 -0.000000339 34 1 0.000000470 -0.000000658 0.000000066 35 1 -0.000002254 -0.000001601 0.000000511 36 1 -0.000000584 0.000000950 -0.000000086 37 1 0.000002174 -0.000001353 0.000000001 38 1 0.000001933 -0.000001631 0.000000112 39 1 0.000001531 -0.000002219 0.000000275 40 1 -0.000001133 -0.000001053 0.000000342 41 1 -0.000000755 -0.000000554 0.000000213 42 1 -0.000000664 0.000002201 -0.000000322 43 1 0.000000551 0.000002441 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002825 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 0.000000292 RMS 0.000000048 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 73 DE= -8.64D-12 DEPred=-2.13D-11 R= 4.05D-01 Trust test= 4.05D-01 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00194 0.00241 0.00321 0.01043 0.01107 Eigenvalues --- 0.01308 0.01579 0.01592 0.01700 0.01800 Eigenvalues --- 0.01847 0.01890 0.01967 0.02047 0.02092 Eigenvalues --- 0.02111 0.02146 0.02156 0.02190 0.02199 Eigenvalues --- 0.02208 0.02220 0.02266 0.02392 0.02423 Eigenvalues --- 0.02509 0.02558 0.02574 0.02614 0.02736 Eigenvalues --- 0.03240 0.03348 0.04712 0.05325 0.05782 Eigenvalues --- 0.05892 0.05950 0.06543 0.07330 0.07516 Eigenvalues --- 0.08298 0.09074 0.09348 0.10370 0.12442 Eigenvalues --- 0.13141 0.14001 0.15805 0.15886 0.15995 Eigenvalues --- 0.16000 0.16007 0.16011 0.16078 0.16127 Eigenvalues --- 0.16607 0.17023 0.17820 0.20697 0.21432 Eigenvalues --- 0.21996 0.22202 0.22863 0.23104 0.23784 Eigenvalues --- 0.23825 0.24250 0.24385 0.24615 0.24986 Eigenvalues --- 0.25045 0.25484 0.26073 0.26781 0.28480 Eigenvalues --- 0.29564 0.29997 0.31018 0.31602 0.32946 Eigenvalues --- 0.33276 0.33597 0.34355 0.34670 0.34994 Eigenvalues --- 0.35110 0.35230 0.35286 0.35406 0.35413 Eigenvalues --- 0.35452 0.35565 0.35607 0.35753 0.35916 Eigenvalues --- 0.36038 0.36298 0.37373 0.40073 0.42234 Eigenvalues --- 0.42514 0.43995 0.45789 0.45974 0.46369 Eigenvalues --- 0.46885 0.47848 0.48339 0.48933 0.49603 Eigenvalues --- 0.50921 0.51161 0.52058 0.52876 0.53941 Eigenvalues --- 0.54876 0.55563 0.57061 0.58961 0.61026 Eigenvalues --- 0.64826 0.67828 1.30062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.85399205D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.93821400D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 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0.00000 0.00000 0.00000 2.09585 A7 2.27655 0.00000 0.00000 -0.00000 -0.00000 2.27655 A8 1.95004 -0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 -0.00000 -0.00000 2.00036 A10 2.15819 0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 -0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97809 -0.00000 0.00000 0.00000 0.00000 1.97809 A22 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00006 0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 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0.00000 -0.00597 D96 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12777 0.00000 0.00000 0.00000 0.00000 3.12778 D100 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14009 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D103 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 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=-2.778174D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584684 5.330232 7.265230 2 9 0 -1.125417 7.963636 3.821261 3 9 0 3.877704 9.621050 3.833789 4 8 0 3.100410 5.639135 4.899514 5 1 0 3.273677 5.388920 3.970145 6 7 0 5.295534 7.402859 0.961004 7 7 0 4.412839 6.002128 2.487212 8 7 0 4.967159 7.072509 3.096476 9 7 0 2.037935 7.548851 8.475194 10 7 0 -0.336863 9.378650 15.477706 11 6 0 4.631985 6.248171 1.207787 12 6 0 5.484376 7.896155 2.171173 13 6 0 4.926715 7.188457 4.545401 14 6 0 3.519878 6.944314 5.056013 15 6 0 2.407649 8.020034 4.911269 16 6 0 1.048168 7.531961 4.566405 17 6 0 0.103982 8.391322 4.140016 18 6 0 0.340271 9.823139 4.264371 19 6 0 1.629380 10.190991 4.202213 20 6 0 2.656460 9.360454 4.347702 21 6 0 3.044796 7.597274 6.287416 22 6 0 2.261878 6.935251 7.351274 23 6 0 0.958218 5.544089 8.847052 24 6 0 1.299554 6.773116 9.341391 25 6 0 0.947528 7.316331 10.666803 26 6 0 0.338343 6.517528 11.643079 27 6 0 0.004303 7.043592 12.880724 28 6 0 0.282796 8.386638 13.160045 29 6 0 0.896385 9.193148 12.195967 30 6 0 1.225019 8.657216 10.959794 31 6 0 -0.060457 8.936605 14.444062 32 1 0 4.300962 5.570847 0.434154 33 1 0 5.970568 8.826983 2.424541 34 1 0 0.817735 6.479330 4.673726 35 1 0 -0.478043 10.458547 4.597235 36 1 0 3.667921 8.390602 6.688352 37 1 0 0.377356 4.763353 9.315560 38 1 0 0.129587 5.472163 11.442405 39 1 0 -0.466200 6.422536 13.634559 40 1 0 1.110353 10.232224 12.419998 41 1 0 1.700270 9.271545 10.204350 42 1 0 5.298549 8.173782 4.816152 43 1 0 5.571052 6.420333 4.982477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112768 0.000000 3 F 5.953473 5.270522 0.000000 4 O 2.826563 4.942019 4.194711 0.000000 5 H 3.703205 5.099349 4.277191 0.977934 0.000000 6 N 7.603253 7.051536 3.896602 4.841607 4.147142 7 N 5.592795 6.024905 3.898235 2.770097 1.967944 8 N 5.644039 6.199912 2.868032 2.964838 2.542765 9 N 2.567434 5.642512 5.405682 4.190627 5.146632 10 N 9.355575 11.768466 12.385561 11.734435 12.703460 11 C 6.842607 6.551393 4.340638 4.042956 3.195925 12 C 6.909484 6.812981 2.884606 4.268639 3.796013 13 C 4.692509 6.144395 2.743051 2.420989 2.510336 14 C 3.351250 4.913491 2.964252 1.379832 1.912844 15 C 3.667893 3.697818 2.425959 2.479664 2.925488 16 C 3.524077 2.337960 3.592672 2.811662 3.146592 17 C 4.618410 1.340128 3.980826 4.138834 4.369238 18 C 5.544360 2.408805 3.569267 5.052490 5.324823 19 C 5.745524 3.563024 2.348516 4.834206 5.081088 20 C 5.089534 4.065814 1.350353 3.788113 4.036903 21 C 2.868366 4.858686 3.287809 2.400765 3.209199 22 C 1.744156 4.999234 4.711381 2.897271 3.853169 23 C 1.714746 5.954353 7.090685 4.492335 5.400893 24 C 2.544338 6.145703 6.715003 4.925369 5.887566 25 C 3.990144 7.181752 7.783813 6.380400 7.346503 26 C 4.704104 8.087933 9.118329 7.340044 8.292397 27 C 6.080047 9.175872 10.173179 8.675142 9.634582 28 C 6.766489 9.453829 10.071057 9.150087 10.118594 29 C 6.301432 8.702592 8.888048 8.409932 9.369515 30 C 4.984774 7.547467 7.664572 7.025161 7.983354 31 C 8.200490 10.720295 11.338230 10.581246 11.550128 32 H 7.355247 6.829607 5.304791 4.624438 3.686685 33 H 7.409150 7.283488 2.645109 4.952340 4.634910 34 H 2.936755 2.589537 4.465345 2.442849 2.777710 35 H 6.137805 2.691805 4.500753 6.010276 6.337962 36 H 3.746802 5.601661 3.115532 3.330552 4.068681 37 H 2.445985 6.533565 8.117849 5.261509 6.111748 38 H 4.425635 8.115684 9.442070 7.187704 8.107213 39 H 6.779941 9.955420 11.187273 9.467599 10.414218 40 H 7.129246 9.169703 9.041833 9.034073 9.976852 41 H 4.917899 7.102039 6.741470 6.579975 7.511038 42 H 5.279825 6.503946 2.253536 3.356069 3.545601 43 H 4.721272 6.969426 3.798881 2.592533 2.714140 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624836 6.143115 0.000000 10 N 15.695932 14.237749 13.665497 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825348 15.431135 12 C 1.320421 2.198957 1.342420 7.193001 14.599604 13 C 3.609695 2.430552 1.454119 4.890625 12.329538 14 C 4.486905 2.878164 2.439435 3.775238 11.375945 15 C 4.932076 3.737483 3.277555 3.613899 11.001263 16 C 5.572764 4.240806 4.210734 4.032190 11.152805 17 C 6.167284 5.196754 5.145749 4.821171 11.389134 18 C 6.428423 5.860395 5.507997 5.077940 11.242551 19 C 5.632034 5.313704 4.699825 5.040454 11.474439 20 C 4.718751 4.221924 3.484191 4.549799 11.525506 21 C 5.785697 4.342532 3.762042 2.408835 9.953408 22 C 7.089237 5.399671 5.043877 1.299943 8.874827 23 C 9.190054 7.252018 7.174734 2.307192 7.768311 24 C 9.305661 7.567478 7.248443 1.377413 6.864476 25 C 10.635562 8.980045 8.574773 2.458902 5.389583 26 C 11.809499 10.034792 9.735418 3.740018 4.831800 27 C 13.046300 11.337766 10.970975 4.878488 3.509018 28 C 13.225429 11.689846 11.177908 5.072497 2.596077 29 C 12.197625 10.807774 10.191617 4.225045 3.510715 30 C 10.868225 9.433787 8.851366 2.839461 4.834405 31 C 14.588758 13.099152 12.550677 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584411 16.196211 33 H 2.150754 3.226493 2.129907 7.328685 14.507692 34 H 5.889643 4.234777 4.478538 4.133269 11.245671 35 H 7.476202 6.944969 6.585420 5.462146 10.934841 36 H 6.035501 4.889712 4.040663 2.560899 9.709134 37 H 10.047590 8.027827 8.066939 3.350035 7.731955 38 H 11.843748 9.940955 9.778433 4.093747 5.635767 39 H 13.956275 12.175595 11.874134 5.844512 3.486047 40 H 12.523162 11.289835 10.572929 4.860286 3.488925 41 H 10.092441 8.809162 8.125897 2.464076 5.654173 42 H 3.931475 3.305227 2.068794 4.940722 12.119336 43 H 4.148917 2.782571 2.084951 5.094658 12.401811 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539444 0.000000 14 C 4.065739 3.617673 1.516418 0.000000 15 C 4.669362 4.121859 2.677887 1.554084 0.000000 16 C 5.076630 5.054672 3.893785 2.587352 1.485037 17 C 5.804643 5.750667 4.986981 3.821155 2.457553 18 C 6.367253 5.878483 5.296791 4.361677 2.818459 19 C 5.790342 4.924672 4.472741 3.852774 2.412782 20 C 4.842321 3.857274 3.148129 2.661753 1.475209 21 C 5.490162 4.794199 2.596800 1.472554 1.574314 22 C 6.620568 6.175862 3.877937 2.617416 2.674253 23 C 8.505919 8.401528 6.079237 4.784841 4.870477 24 C 8.805463 8.377707 6.027465 4.829452 4.733779 25 C 10.207309 9.648570 7.302181 6.183554 5.979408 26 C 11.287304 10.867349 8.478227 7.327602 7.201168 27 C 12.581955 12.060371 9.681361 8.578766 8.381034 28 C 12.897479 12.167675 9.859702 8.845018 8.525944 29 C 11.973625 11.100827 8.876572 7.932145 7.531730 30 C 10.607193 9.795978 7.550116 6.561634 6.195908 31 C 14.298449 13.507461 11.221025 10.243217 9.889681 32 H 1.080210 3.134448 4.462127 4.884473 5.443134 33 H 3.150011 1.080287 2.876185 4.058937 4.419205 34 H 5.158941 5.481579 4.171696 2.768380 2.226661 35 H 7.438280 6.928353 6.317245 5.342628 3.791066 36 H 5.962886 4.893760 2.760789 2.185909 2.209894 37 H 9.275911 9.324074 7.023690 5.725013 5.841733 38 H 11.208085 10.977488 8.574776 7.378842 7.371361 39 H 13.433040 12.999620 10.596366 9.473781 9.322382 40 H 12.409200 11.385417 9.264903 8.416914 7.934594 41 H 9.933473 8.985716 6.839073 5.935685 5.484831 42 H 4.143981 2.665994 1.087397 2.175499 2.896548 43 H 3.893555 3.176317 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636791 3.726959 4.044952 3.616468 2.649924 22 C 3.095909 4.133864 4.643429 4.573454 3.880560 23 C 4.720558 5.567103 6.300245 6.604444 6.139448 24 C 4.841439 5.576942 5.999916 6.180760 5.785537 25 C 6.105037 6.668292 6.902462 7.107708 6.857837 26 C 7.184166 7.737052 8.085319 8.398070 8.165685 27 C 8.393811 8.844562 9.059817 9.373556 9.231157 28 C 8.669886 9.021802 9.011096 9.236435 9.178235 29 C 7.809789 8.134444 7.975987 8.089071 8.044944 30 C 6.494066 6.916414 6.853527 6.941244 6.801715 31 C 10.038435 10.319773 10.226076 10.455835 10.464118 32 H 5.612676 6.269221 6.959858 6.533097 5.690463 33 H 5.522199 6.127763 6.006458 4.885340 3.868649 34 H 1.082889 2.109503 3.402440 3.828513 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330643 36 H 3.478940 4.381287 4.359025 3.684825 2.728059 37 H 5.538019 6.326385 7.149637 7.561292 7.141937 38 H 7.236432 7.864288 8.396401 8.771379 8.475772 39 H 9.260430 9.713268 10.000746 10.371203 10.228787 40 H 8.305072 8.541651 8.202111 8.234262 8.265131 41 H 5.936145 6.332382 6.118594 6.072565 5.934857 42 H 4.305815 5.242901 5.254461 4.231886 2.933986 43 H 4.676035 5.872256 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097037 4.721659 3.024829 2.507393 1.400824 27 C 7.281680 5.973542 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209432 4.268415 2.793507 29 C 6.486406 5.516677 4.953250 3.764002 2.421447 30 C 5.125054 4.130576 3.771792 2.484877 1.400292 31 C 8.829908 7.726985 6.623698 5.706800 4.231904 32 H 6.320209 7.339347 9.052707 9.475905 10.908682 33 H 4.999413 6.450250 8.783489 8.595321 9.769743 34 H 2.968770 3.076146 4.279142 4.701654 6.052634 35 H 4.842931 5.244570 6.653997 6.264923 6.981793 36 H 1.085542 2.129429 4.483873 3.906922 4.937881 37 H 4.931125 3.482382 1.080023 2.211394 2.944257 38 H 6.291935 4.839902 2.725373 2.734148 2.161375 39 H 8.227248 6.869131 5.071574 4.655329 3.406622 40 H 6.949359 6.155323 5.896414 4.634549 3.406265 41 H 4.466912 3.730109 4.035694 2.673466 2.145541 42 H 2.752523 4.145138 6.480888 6.199323 7.341438 43 H 3.077341 4.102069 6.081199 6.113123 7.381825 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724329 32 H 11.926380 13.249429 13.639012 12.769200 11.391935 33 H 11.047034 12.169986 12.157125 11.016450 9.767271 34 H 6.985925 8.266491 8.714447 7.997193 6.665111 35 H 8.114310 8.972779 8.842703 7.825025 6.828423 36 H 6.256502 7.319974 7.303554 6.217662 4.927887 37 H 2.914789 4.248418 5.283673 5.309353 4.310940 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599637 9.713068 9.737743 8.653313 7.387266 43 H 8.470791 9.682946 9.935020 9.031913 7.721396 31 32 33 34 35 31 C 0.000000 32 H 15.054163 0.000000 33 H 13.448202 4.165531 0.000000 34 H 10.112807 5.561671 6.092782 0.000000 35 H 9.972496 8.003733 6.997655 4.185577 0.000000 36 H 8.622643 6.889611 4.865459 3.979351 5.083127 37 H 6.626406 9.743002 9.761313 4.968413 7.445101 38 H 4.587856 11.772497 11.255831 6.877714 8.490559 39 H 2.672165 14.060651 13.148302 9.052527 9.897613 40 H 2.673249 13.250241 11.202926 8.612466 7.985602 41 H 4.602988 10.766406 8.885859 6.258045 6.131374 42 H 11.045248 5.193492 2.568673 4.792614 6.215874 43 H 11.294561 4.798124 3.534772 4.763699 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605916 2.255498 0.000000 39 H 8.319497 4.703002 2.462460 0.000000 40 H 6.540986 6.331143 4.957396 4.298186 0.000000 41 H 4.124313 4.781615 4.293615 4.957497 2.485961 42 H 2.492206 7.489582 8.827465 10.680051 8.921695 43 H 3.227053 6.963883 8.499367 10.550210 9.473387 41 42 43 41 H 0.000000 42 H 6.571558 0.000000 43 H 7.097909 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256909 0.0636733 0.0617328 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7064361133 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000020 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2717 1742. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3197. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 1794 1303. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001532 -0.000000391 -0.000000095 2 9 -0.000000622 -0.000001978 0.000000379 3 9 -0.000001738 0.000001347 -0.000000035 4 8 0.000001059 0.000000774 -0.000000228 5 1 0.000001159 0.000000943 -0.000000276 6 7 -0.000000556 0.000002525 -0.000000348 7 7 0.000000619 0.000001753 -0.000000384 8 7 -0.000000046 0.000002159 -0.000000368 9 7 0.000000263 -0.000000210 -0.000000005 10 7 -0.000000163 -0.000002282 0.000000448 11 6 0.000000263 0.000002013 -0.000000364 12 6 -0.000000855 0.000002604 -0.000000398 13 6 -0.000000047 0.000002021 -0.000000363 14 6 0.000000161 0.000001002 -0.000000169 15 6 -0.000000540 0.000000384 0.000000019 16 6 -0.000000205 -0.000000568 0.000000157 17 6 -0.000000818 -0.000001265 0.000000288 18 6 -0.000001816 -0.000000967 0.000000359 19 6 -0.000002085 -0.000000191 0.000000240 20 6 -0.000001416 0.000000461 0.000000084 21 6 -0.000000018 0.000000618 -0.000000127 22 6 0.000000430 0.000000074 -0.000000063 23 6 0.000001541 -0.000000978 -0.000000019 24 6 0.000000857 -0.000000726 0.000000029 25 6 0.000000593 -0.000001081 0.000000119 26 6 0.000001279 -0.000001551 0.000000196 27 6 0.000001128 -0.000001788 0.000000269 28 6 0.000000193 -0.000001671 0.000000334 29 6 -0.000000546 -0.000001248 0.000000292 30 6 -0.000000311 -0.000000849 0.000000207 31 6 -0.000000024 -0.000002066 0.000000144 32 1 0.000000632 0.000001855 -0.000000381 33 1 -0.000001360 0.000002851 -0.000000360 34 1 0.000000473 -0.000000736 0.000000071 35 1 -0.000002190 -0.000001609 0.000000478 36 1 -0.000000565 0.000000998 -0.000000110 37 1 0.000002169 -0.000001360 0.000000016 38 1 0.000001993 -0.000001693 0.000000111 39 1 0.000001632 -0.000002226 0.000000227 40 1 -0.000001175 -0.000001093 0.000000282 41 1 -0.000000794 -0.000000517 0.000000142 42 1 -0.000000626 0.000002241 -0.000000323 43 1 0.000000542 0.000002420 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002851 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 0.000000424 RMS 0.000000083 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 74 DE= 1.59D-11 DEPred=-2.78D-12 R=-5.73D+00 Trust test=-5.73D+00 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00072 0.00242 0.00357 0.01048 0.01149 Eigenvalues --- 0.01331 0.01581 0.01598 0.01715 0.01800 Eigenvalues --- 0.01849 0.01892 0.01971 0.02063 0.02093 Eigenvalues --- 0.02117 0.02146 0.02156 0.02189 0.02199 Eigenvalues --- 0.02208 0.02223 0.02266 0.02394 0.02423 Eigenvalues --- 0.02509 0.02561 0.02589 0.02623 0.02809 Eigenvalues --- 0.03250 0.03467 0.04682 0.05398 0.05788 Eigenvalues --- 0.05910 0.06152 0.06600 0.07326 0.07617 Eigenvalues --- 0.08324 0.09156 0.09417 0.10627 0.12450 Eigenvalues --- 0.13197 0.14340 0.15817 0.15898 0.15998 Eigenvalues --- 0.16004 0.16007 0.16011 0.16075 0.16147 Eigenvalues --- 0.16619 0.17179 0.17832 0.20711 0.21652 Eigenvalues --- 0.21998 0.22226 0.22895 0.23093 0.23778 Eigenvalues --- 0.23830 0.24262 0.24415 0.24627 0.24980 Eigenvalues --- 0.25062 0.25640 0.26143 0.26917 0.28544 Eigenvalues --- 0.29629 0.29988 0.31156 0.31782 0.32956 Eigenvalues --- 0.33260 0.33550 0.34364 0.34676 0.35003 Eigenvalues --- 0.35113 0.35225 0.35285 0.35405 0.35409 Eigenvalues --- 0.35448 0.35551 0.35598 0.35733 0.35923 Eigenvalues --- 0.36072 0.36263 0.37271 0.40215 0.42268 Eigenvalues --- 0.42512 0.43987 0.45792 0.46297 0.46385 Eigenvalues --- 0.47038 0.47854 0.48364 0.49266 0.49695 Eigenvalues --- 0.50965 0.51406 0.52151 0.52947 0.54054 Eigenvalues --- 0.54933 0.55544 0.57088 0.59058 0.61014 Eigenvalues --- 0.64786 0.67819 1.29998 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.85558614D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11832 0.88168 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 0.00000 2.53681 R12 2.74789 0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 -0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 -0.00000 0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 -0.00000 0.00000 2.04130 R17 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 0.00000 -0.00000 0.00000 -0.00000 2.86561 R19 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 -0.00000 -0.00000 0.00000 0.00000 2.93679 R22 2.78272 -0.00000 0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 0.00000 0.00000 -0.00000 0.00000 2.97502 R26 2.54363 0.00000 0.00000 -0.00000 0.00000 2.54363 R27 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 0.00000 -0.00000 0.00000 -0.00000 2.75239 R29 2.53602 -0.00000 -0.00000 0.00000 0.00000 2.53602 R30 2.05640 -0.00000 -0.00000 0.00000 0.00000 2.05640 R31 2.51117 -0.00000 0.00000 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0.01828 D91 0.00746 -0.00000 0.00000 0.00000 0.00000 0.00747 D92 -3.12402 0.00000 0.00000 -0.00000 0.00000 -3.12402 D93 3.13492 0.00000 0.00000 -0.00000 -0.00000 3.13492 D94 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 0.00000 -0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D99 3.12778 -0.00000 -0.00000 0.00000 -0.00000 3.12778 D100 -0.00892 -0.00000 -0.00000 0.00000 -0.00000 -0.00892 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14009 0.00000 0.00000 -0.00000 0.00000 -3.14009 D103 3.13538 -0.00000 -0.00000 0.00000 -0.00000 3.13538 D104 -0.00335 -0.00000 -0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 -0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D111 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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=-2.112651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584675 5.330236 7.265228 2 9 0 -1.125415 7.963643 3.821252 3 9 0 3.877708 9.621050 3.833793 4 8 0 3.100406 5.639136 4.899514 5 1 0 3.273676 5.388920 3.970146 6 7 0 5.295535 7.402856 0.961006 7 7 0 4.412842 6.002123 2.487214 8 7 0 4.967160 7.072506 3.096478 9 7 0 2.037932 7.548852 8.475194 10 7 0 -0.336857 9.378645 15.477710 11 6 0 4.631989 6.248167 1.207790 12 6 0 5.484375 7.896153 2.171175 13 6 0 4.926715 7.188454 4.545403 14 6 0 3.519876 6.944314 5.056013 15 6 0 2.407649 8.020036 4.911267 16 6 0 1.048168 7.531965 4.566401 17 6 0 0.103984 8.391327 4.140010 18 6 0 0.340275 9.823143 4.264366 19 6 0 1.629384 10.190994 4.202211 20 6 0 2.656463 9.360456 4.347702 21 6 0 3.044793 7.597275 6.287416 22 6 0 2.261874 6.935253 7.351273 23 6 0 0.958210 5.544092 8.847050 24 6 0 1.299550 6.773117 9.341390 25 6 0 0.947527 7.316331 10.666803 26 6 0 0.338356 6.517523 11.643084 27 6 0 0.004318 7.043586 12.880731 28 6 0 0.282798 8.386635 13.160047 29 6 0 0.896374 9.193150 12.195965 30 6 0 1.225006 8.657219 10.959790 31 6 0 -0.060452 8.936602 14.444065 32 1 0 4.300968 5.570841 0.434157 33 1 0 5.970565 8.826982 2.424543 34 1 0 0.817733 6.479334 4.673722 35 1 0 -0.478039 10.458553 4.597228 36 1 0 3.667919 8.390602 6.688352 37 1 0 0.377346 4.763357 9.315557 38 1 0 0.129611 5.472155 11.442414 39 1 0 -0.466174 6.422527 13.634570 40 1 0 1.110333 10.232229 12.419993 41 1 0 1.700246 9.271552 10.204342 42 1 0 5.298550 8.173779 4.816154 43 1 0 5.571049 6.420330 4.982480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112767 0.000000 3 F 5.953472 5.270522 0.000000 4 O 2.826563 4.942018 4.194711 0.000000 5 H 3.703205 5.099350 4.277192 0.977934 0.000000 6 N 7.603252 7.051531 3.896604 4.841606 4.147141 7 N 5.592796 6.024907 3.898239 2.770097 1.967944 8 N 5.644039 6.199911 2.868033 2.964838 2.542764 9 N 2.567434 5.642517 5.405681 4.190626 5.146632 10 N 9.355575 11.768478 12.385562 11.734434 12.703460 11 C 6.842607 6.551393 4.340642 4.042956 3.195924 12 C 6.909483 6.812976 2.884605 4.268638 3.796012 13 C 4.692510 6.144395 2.743051 2.420989 2.510335 14 C 3.351250 4.913491 2.964251 1.379832 1.912844 15 C 3.667892 3.697818 2.425959 2.479664 2.925489 16 C 3.524076 2.337960 3.592672 2.811662 3.146593 17 C 4.618409 1.340128 3.980827 4.138833 4.369239 18 C 5.544359 2.408805 3.569267 5.052490 5.324824 19 C 5.745523 3.563025 2.348516 4.834206 5.081089 20 C 5.089534 4.065814 1.350353 3.788113 4.036905 21 C 2.868366 4.858686 3.287808 2.400765 3.209200 22 C 1.744156 4.999236 4.711379 2.897270 3.853169 23 C 1.714746 5.954357 7.090684 4.492335 5.400893 24 C 2.544338 6.145709 6.715002 4.925369 5.887566 25 C 3.990144 7.181760 7.783812 6.380399 7.346503 26 C 4.704104 8.087951 9.118329 7.340042 8.292396 27 C 6.080047 9.175890 10.173179 8.675140 9.634581 28 C 6.766488 9.453840 10.071057 9.150086 10.118594 29 C 6.301431 8.702594 8.888047 8.409933 9.369516 30 C 4.984774 7.547467 7.664571 7.025162 7.983355 31 C 8.200489 10.720306 11.338230 10.581246 11.550127 32 H 7.355247 6.829608 5.304796 4.624438 3.686685 33 H 7.409149 7.283481 2.645104 4.952339 4.634908 34 H 2.936755 2.589537 4.465345 2.442848 2.777711 35 H 6.137804 2.691805 4.500753 6.010276 6.337963 36 H 3.746802 5.601661 3.115529 3.330552 4.068681 37 H 2.445986 6.533568 8.117848 5.261509 6.111749 38 H 4.425634 8.115708 9.442070 7.187701 8.107210 39 H 6.779941 9.955443 11.187274 9.467597 10.414216 40 H 7.129245 9.169700 9.041832 9.034074 9.976853 41 H 4.917898 7.102031 6.741468 6.579977 7.511040 42 H 5.279825 6.503946 2.253535 3.356069 3.545601 43 H 4.721272 6.969426 3.798881 2.592532 2.714139 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624837 6.143115 0.000000 10 N 15.695932 14.237750 13.665496 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825348 15.431136 12 C 1.320421 2.198957 1.342420 7.192999 14.599603 13 C 3.609695 2.430552 1.454119 4.890624 12.329536 14 C 4.486904 2.878166 2.439435 3.775238 11.375945 15 C 4.932075 3.737486 3.277556 3.613900 11.001266 16 C 5.572761 4.240809 4.210733 4.032193 11.152811 17 C 6.167280 5.196757 5.145748 4.821176 11.389143 18 C 6.428420 5.860398 5.507997 5.077944 11.242561 19 C 5.632032 5.313707 4.699825 5.040457 11.474446 20 C 4.718751 4.221928 3.484192 4.549800 11.525510 21 C 5.785696 4.342534 3.762042 2.408835 9.953408 22 C 7.089236 5.399672 5.043877 1.299943 8.874827 23 C 9.190053 7.252019 7.174734 2.307192 7.768311 24 C 9.305660 7.567479 7.248443 1.377413 6.864476 25 C 10.635561 8.980046 8.574773 2.458903 5.389583 26 C 11.809497 10.034790 9.735415 3.740017 4.831800 27 C 13.046298 11.337765 10.970973 4.878487 3.509018 28 C 13.225429 11.689847 11.177907 5.072497 2.596077 29 C 12.197626 10.807777 10.191619 4.225046 3.510715 30 C 10.868225 9.433789 8.851368 2.839462 4.834405 31 C 14.588758 13.099153 12.550676 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584412 16.196212 33 H 2.150754 3.226493 2.129907 7.328683 14.507690 34 H 5.889640 4.234779 4.478537 4.133273 11.245677 35 H 7.476199 6.944972 6.585420 5.462151 10.934854 36 H 6.035500 4.889713 4.040663 2.560899 9.709134 37 H 10.047590 8.027828 8.066939 3.350035 7.731954 38 H 11.843745 9.940952 9.778428 4.093746 5.635767 39 H 13.956273 12.175593 11.874130 5.844511 3.486047 40 H 12.523164 11.289838 10.572932 4.860287 3.488925 41 H 10.092442 8.809166 8.125901 2.464078 5.654172 42 H 3.931475 3.305227 2.068794 4.940721 12.119335 43 H 4.148918 2.782569 2.084951 5.094656 12.401808 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065740 3.617672 1.516418 0.000000 15 C 4.669364 4.121857 2.677887 1.554084 0.000000 16 C 5.076630 5.054669 3.893785 2.587352 1.485037 17 C 5.804643 5.750663 4.986981 3.821155 2.457553 18 C 6.367254 5.878479 5.296791 4.361677 2.818459 19 C 5.790344 4.924668 4.472741 3.852774 2.412782 20 C 4.842323 3.857271 3.148129 2.661753 1.475209 21 C 5.490163 4.794198 2.596801 1.472554 1.574314 22 C 6.620568 6.175861 3.877937 2.617416 2.674253 23 C 8.505919 8.401527 6.079237 4.784842 4.870477 24 C 8.805463 8.377706 6.027464 4.829452 4.733780 25 C 10.207310 9.648569 7.302180 6.183554 5.979410 26 C 11.287303 10.867345 8.478223 7.327600 7.201171 27 C 12.581955 12.060368 9.681357 8.578765 8.381038 28 C 12.897479 12.167674 9.859701 8.845017 8.525946 29 C 11.973627 11.100827 8.876573 7.932146 7.531731 30 C 10.607195 9.795979 7.550118 6.561635 6.195908 31 C 14.298450 13.507460 11.221024 10.243216 9.889684 32 H 1.080210 3.134448 4.462127 4.884474 5.443136 33 H 3.150011 1.080287 2.876185 4.058935 4.419201 34 H 5.158941 5.481575 4.171696 2.768380 2.226661 35 H 7.438281 6.928348 6.317245 5.342629 3.791066 36 H 5.962887 4.893759 2.760789 2.185908 2.209894 37 H 9.275911 9.324073 7.023690 5.725013 5.841733 38 H 11.208083 10.977483 8.574768 7.378839 7.371365 39 H 13.433038 12.999616 10.596360 9.473779 9.322387 40 H 12.409202 11.385419 9.264907 8.416916 7.934594 41 H 9.933475 8.985718 6.839078 5.935687 5.484829 42 H 4.143981 2.665994 1.087397 2.175500 2.896549 43 H 3.893554 3.176319 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636792 3.726960 4.044953 3.616468 2.649924 22 C 3.095910 4.133866 4.643431 4.573455 3.880560 23 C 4.720560 5.567106 6.300247 6.604445 6.139448 24 C 4.841442 5.576947 5.999920 6.180763 5.785538 25 C 6.105042 6.668299 6.902468 7.107712 6.857838 26 C 7.184175 7.737066 8.085333 8.398079 8.165689 27 C 8.393820 8.844576 9.059831 9.373565 9.231161 28 C 8.669891 9.021810 9.011105 9.236441 9.178237 29 C 7.809790 8.134446 7.975989 8.089073 8.044945 30 C 6.494066 6.916414 6.853527 6.941244 6.801715 31 C 10.038441 10.319782 10.226085 10.455842 10.464121 32 H 5.612678 6.269223 6.959861 6.533100 5.690467 33 H 5.522193 6.127756 6.006451 4.885333 3.868644 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381287 4.359025 3.684825 2.728058 37 H 5.538020 6.326387 7.149639 7.561293 7.141937 38 H 7.236444 7.864306 8.396419 8.771391 8.475777 39 H 9.260441 9.713285 10.000763 10.371215 10.228792 40 H 8.305070 8.541649 8.202109 8.234261 8.265130 41 H 5.936140 6.332375 6.118586 6.072560 5.934854 42 H 4.305816 5.242901 5.254461 4.231886 2.933986 43 H 4.676035 5.872255 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097036 4.721659 3.024830 2.507393 1.400824 27 C 7.281680 5.973541 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209432 4.268415 2.793507 29 C 6.486407 5.516678 4.953249 3.764002 2.421446 30 C 5.125055 4.130576 3.771791 2.484877 1.400292 31 C 8.829908 7.726985 6.623698 5.706800 4.231904 32 H 6.320210 7.339347 9.052708 9.475905 10.908683 33 H 4.999411 6.450248 8.783488 8.595319 9.769740 34 H 2.968770 3.076148 4.279144 4.701657 6.052639 35 H 4.842932 5.244571 6.654000 6.264929 6.981801 36 H 1.085542 2.129429 4.483873 3.906922 4.937881 37 H 4.931126 3.482382 1.080023 2.211394 2.944257 38 H 6.291933 4.839900 2.725375 2.734147 2.161375 39 H 8.227247 6.869130 5.071574 4.655329 3.406622 40 H 6.949360 6.155324 5.896413 4.634549 3.406265 41 H 4.466914 3.730111 4.035693 2.673466 2.145541 42 H 2.752524 4.145139 6.480888 6.199323 7.341438 43 H 3.077341 4.102068 6.081198 6.113121 7.381822 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455956 1.438397 2.456682 3.724329 32 H 11.926380 13.249430 13.639013 12.769202 11.391937 33 H 11.047030 12.169982 12.157123 11.016450 9.767271 34 H 6.985934 8.266500 8.714452 7.997195 6.665111 35 H 8.114327 8.972797 8.842714 7.825028 6.828423 36 H 6.256499 7.319971 7.303554 6.217664 4.927889 37 H 2.914790 4.248418 5.283672 5.309351 4.310939 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599632 9.713064 9.737742 8.653316 7.387268 43 H 8.470783 9.682939 9.935017 9.031915 7.721399 31 32 33 34 35 31 C 0.000000 32 H 15.054164 0.000000 33 H 13.448200 4.165531 0.000000 34 H 10.112813 5.561672 6.092777 0.000000 35 H 9.972508 8.003736 6.997648 4.185577 0.000000 36 H 8.622642 6.889612 4.865457 3.979351 5.083127 37 H 6.626404 9.743003 9.761312 4.968415 7.445103 38 H 4.587856 11.772497 11.255825 6.877726 8.490581 39 H 2.672165 14.060651 13.148297 9.052538 9.897636 40 H 2.673249 13.250243 11.202927 8.612464 7.985599 41 H 4.602988 10.766408 8.885862 6.258041 6.131364 42 H 11.045246 5.193492 2.568673 4.792614 6.215875 43 H 11.294557 4.798123 3.534774 4.763698 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605911 2.255502 0.000000 39 H 8.319494 4.703004 2.462461 0.000000 40 H 6.540989 6.331141 4.957396 4.298186 0.000000 41 H 4.124318 4.781613 4.293615 4.957497 2.485961 42 H 2.492206 7.489582 8.827458 10.680045 8.921700 43 H 3.227054 6.963882 8.499354 10.550200 9.473392 41 42 43 41 H 0.000000 42 H 6.571565 0.000000 43 H 7.097917 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256907 0.0636733 0.0617328 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7063004242 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000015 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1451. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3310 2653. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1451. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3171 1112. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001557 -0.000000446 -0.000000090 2 9 -0.000000609 -0.000001967 0.000000402 3 9 -0.000001748 0.000001362 -0.000000075 4 8 0.000001097 0.000000769 -0.000000271 5 1 0.000001138 0.000000954 -0.000000250 6 7 -0.000000552 0.000002525 -0.000000342 7 7 0.000000567 0.000001774 -0.000000381 8 7 -0.000000036 0.000002141 -0.000000355 9 7 0.000000193 -0.000000197 0.000000017 10 7 -0.000000185 -0.000002268 0.000000441 11 6 0.000000253 0.000002045 -0.000000371 12 6 -0.000000818 0.000002576 -0.000000419 13 6 -0.000000024 0.000002017 -0.000000358 14 6 0.000000124 0.000000949 -0.000000186 15 6 -0.000000505 0.000000405 0.000000046 16 6 -0.000000204 -0.000000567 0.000000143 17 6 -0.000000836 -0.000001317 0.000000295 18 6 -0.000001790 -0.000000882 0.000000363 19 6 -0.000002085 -0.000000242 0.000000256 20 6 -0.000001441 0.000000484 0.000000066 21 6 -0.000000025 0.000000650 -0.000000184 22 6 0.000000436 0.000000054 -0.000000028 23 6 0.000001573 -0.000000948 -0.000000010 24 6 0.000000857 -0.000000706 0.000000041 25 6 0.000000612 -0.000001077 0.000000103 26 6 0.000001262 -0.000001525 0.000000131 27 6 0.000001045 -0.000001885 0.000000212 28 6 0.000000201 -0.000001679 0.000000292 29 6 -0.000000446 -0.000001208 0.000000234 30 6 -0.000000257 -0.000000925 0.000000194 31 6 -0.000000053 -0.000002012 0.000000300 32 1 0.000000611 0.000001859 -0.000000374 33 1 -0.000001345 0.000002844 -0.000000349 34 1 0.000000469 -0.000000742 0.000000073 35 1 -0.000002194 -0.000001622 0.000000483 36 1 -0.000000559 0.000000998 -0.000000091 37 1 0.000002177 -0.000001357 0.000000008 38 1 0.000001936 -0.000001666 0.000000097 39 1 0.000001562 -0.000002207 0.000000229 40 1 -0.000001130 -0.000001091 0.000000319 41 1 -0.000000743 -0.000000538 0.000000175 42 1 -0.000000635 0.000002246 -0.000000317 43 1 0.000000551 0.000002422 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002844 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 0.000000110 RMS 0.000000024 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 75 DE= -5.09D-11 DEPred=-2.11D-11 R= 2.41D+00 Trust test= 2.41D+00 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00175 0.00232 0.00326 0.01049 0.01090 Eigenvalues --- 0.01287 0.01583 0.01594 0.01696 0.01801 Eigenvalues --- 0.01848 0.01891 0.01965 0.02044 0.02092 Eigenvalues --- 0.02113 0.02146 0.02156 0.02190 0.02198 Eigenvalues --- 0.02208 0.02220 0.02268 0.02395 0.02424 Eigenvalues --- 0.02510 0.02559 0.02582 0.02612 0.02749 Eigenvalues --- 0.03258 0.03341 0.04730 0.05368 0.05764 Eigenvalues --- 0.05902 0.06022 0.06585 0.07351 0.07532 Eigenvalues --- 0.08291 0.09057 0.09361 0.10009 0.12285 Eigenvalues --- 0.13133 0.13935 0.15803 0.15889 0.15993 Eigenvalues --- 0.16003 0.16006 0.16011 0.16073 0.16133 Eigenvalues --- 0.16623 0.17013 0.17819 0.20709 0.21404 Eigenvalues --- 0.21996 0.22206 0.22880 0.23132 0.23788 Eigenvalues --- 0.23817 0.24261 0.24402 0.24615 0.24980 Eigenvalues --- 0.25053 0.25508 0.26076 0.26811 0.28459 Eigenvalues --- 0.29445 0.29985 0.30960 0.31385 0.32993 Eigenvalues --- 0.33234 0.33543 0.34361 0.34667 0.35000 Eigenvalues --- 0.35118 0.35229 0.35284 0.35406 0.35411 Eigenvalues --- 0.35448 0.35560 0.35588 0.35736 0.35927 Eigenvalues --- 0.36067 0.36261 0.37179 0.40160 0.42304 Eigenvalues --- 0.42511 0.43825 0.45790 0.46193 0.46370 Eigenvalues --- 0.47002 0.47846 0.48344 0.49013 0.49722 Eigenvalues --- 0.50929 0.51124 0.52063 0.52915 0.53985 Eigenvalues --- 0.54915 0.55525 0.57034 0.59033 0.60902 Eigenvalues --- 0.64787 0.67691 1.29962 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.20786400D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.98359 0.01641 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 -0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 -0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 -0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 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-0.00000 -0.00000 -0.00131 D109 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D110 3.14120 0.00000 -0.00000 0.00000 0.00000 3.14120 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 0.00000 0.00000 0.00089 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=-4.473986D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584657 5.330246 7.265220 2 9 0 -1.125420 7.963640 3.821233 3 9 0 3.877699 9.621053 3.833782 4 8 0 3.100402 5.639142 4.899515 5 1 0 3.273685 5.388919 3.970151 6 7 0 5.295547 7.402845 0.961013 7 7 0 4.412868 6.002109 2.487228 8 7 0 4.967166 7.072506 3.096486 9 7 0 2.037923 7.548858 8.475192 10 7 0 -0.336824 9.378629 15.477728 11 6 0 4.632017 6.248146 1.207802 12 6 0 5.484373 7.896153 2.171179 13 6 0 4.926710 7.188463 4.545409 14 6 0 3.519869 6.944321 5.056013 15 6 0 2.407640 8.020040 4.911261 16 6 0 1.048162 7.531966 4.566390 17 6 0 0.103977 8.391326 4.139995 18 6 0 0.340265 9.823144 4.264349 19 6 0 1.629374 10.190995 4.202197 20 6 0 2.656454 9.360459 4.347693 21 6 0 3.044780 7.597284 6.287412 22 6 0 2.261860 6.935261 7.351268 23 6 0 0.958196 5.544100 8.847044 24 6 0 1.299541 6.773123 9.341387 25 6 0 0.947525 7.316332 10.666804 26 6 0 0.338348 6.517525 11.643082 27 6 0 0.004318 7.043583 12.880732 28 6 0 0.282813 8.386628 13.160057 29 6 0 0.896393 9.193143 12.195977 30 6 0 1.225016 8.657216 10.959798 31 6 0 -0.060428 8.936589 14.444079 32 1 0 4.301011 5.570809 0.434173 33 1 0 5.970548 8.826992 2.424543 34 1 0 0.817728 6.479336 4.673711 35 1 0 -0.478051 10.458552 4.597207 36 1 0 3.667903 8.390612 6.688349 37 1 0 0.377331 4.763365 9.315550 38 1 0 0.129592 5.472160 11.442406 39 1 0 -0.466177 6.422524 13.634569 40 1 0 1.110363 10.232218 12.420010 41 1 0 1.700261 9.271549 10.204353 42 1 0 5.298539 8.173791 4.816157 43 1 0 5.571045 6.420345 4.982496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112761 0.000000 3 F 5.953472 5.270520 0.000000 4 O 2.826563 4.942019 4.194711 0.000000 5 H 3.703207 5.099362 4.277194 0.977934 0.000000 6 N 7.603249 7.051537 3.896607 4.841602 4.147135 7 N 5.592798 6.024932 3.898252 2.770098 1.967944 8 N 5.644039 6.199919 2.868038 2.964836 2.542761 9 N 2.567434 5.642527 5.405687 4.190625 5.146633 10 N 9.355575 11.768516 12.385575 11.734431 12.703460 11 C 6.842606 6.551414 4.340653 4.042954 3.195921 12 C 6.909480 6.812973 2.884602 4.268634 3.796006 13 C 4.692511 6.144396 2.743051 2.420989 2.510333 14 C 3.351250 4.913492 2.964252 1.379832 1.912844 15 C 3.667890 3.697818 2.425959 2.479664 2.925494 16 C 3.524072 2.337960 3.592671 2.811663 3.146602 17 C 4.618404 1.340128 3.980825 4.138834 4.369250 18 C 5.544355 2.408805 3.569267 5.052491 5.324833 19 C 5.745519 3.563024 2.348516 4.834206 5.081096 20 C 5.089532 4.065813 1.350353 3.788113 4.036910 21 C 2.868366 4.858686 3.287811 2.400765 3.209201 22 C 1.744156 4.999238 4.711383 2.897270 3.853170 23 C 1.714746 5.954360 7.090687 4.492334 5.400894 24 C 2.544338 6.145720 6.715008 4.925367 5.887567 25 C 3.990144 7.181779 7.783820 6.380398 7.346503 26 C 4.704103 8.087966 9.118336 7.340040 8.292395 27 C 6.080047 9.175911 10.173187 8.675138 9.634580 28 C 6.766488 9.453871 10.071068 9.150084 10.118594 29 C 6.301432 8.702629 8.888059 8.409931 9.369517 30 C 4.984775 7.547498 7.664582 7.025160 7.983356 31 C 8.200490 10.720341 11.338242 10.581243 11.550127 32 H 7.355247 6.829639 5.304810 4.624436 3.686682 33 H 7.409144 7.283466 2.645090 4.952334 4.634902 34 H 2.936751 2.589537 4.465343 2.442849 2.777720 35 H 6.137799 2.691805 4.500753 6.010277 6.337973 36 H 3.746803 5.601662 3.115535 3.330552 4.068681 37 H 2.445985 6.533571 8.117850 5.261508 6.111749 38 H 4.425634 8.115714 9.442075 7.187699 8.107209 39 H 6.779941 9.955461 11.187282 9.467594 10.414215 40 H 7.129246 9.169741 9.041847 9.034072 9.976855 41 H 4.917899 7.102065 6.741481 6.579976 7.511042 42 H 5.279827 6.503944 2.253534 3.356070 3.545599 43 H 4.721274 6.969428 3.798881 2.592535 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624840 6.143114 0.000000 10 N 15.695934 14.237751 13.665492 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825352 15.431140 12 C 1.320421 2.198957 1.342420 7.192997 14.599600 13 C 3.609695 2.430552 1.454119 4.890620 12.329526 14 C 4.486903 2.878171 2.439436 3.775237 11.375944 15 C 4.932078 3.737502 3.277561 3.613905 11.001276 16 C 5.572764 4.240829 4.210739 4.032201 11.152831 17 C 6.167286 5.196782 5.145756 4.821185 11.389173 18 C 6.428428 5.860423 5.508006 5.077954 11.242594 19 C 5.632041 5.313730 4.699833 5.040465 11.474470 20 C 4.718757 4.221947 3.484199 4.549805 11.525525 21 C 5.785697 4.342540 3.762044 2.408835 9.953408 22 C 7.089235 5.399676 5.043877 1.299943 8.874827 23 C 9.190051 7.252020 7.174733 2.307192 7.768311 24 C 9.305659 7.567481 7.248441 1.377413 6.864476 25 C 10.635561 8.980048 8.574771 2.458903 5.389583 26 C 11.809496 10.034791 9.735413 3.740017 4.831800 27 C 13.046297 11.337765 10.970970 4.878487 3.509017 28 C 13.225430 11.689849 11.177904 5.072497 2.596077 29 C 12.197628 10.807780 10.191616 4.225045 3.510715 30 C 10.868228 9.433793 8.851366 2.839462 4.834405 31 C 14.588760 13.099155 12.550673 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584418 16.196221 33 H 2.150754 3.226493 2.129907 7.328677 14.507683 34 H 5.889640 4.234795 4.478541 4.133281 11.245696 35 H 7.476208 6.944997 6.585428 5.462162 10.934895 36 H 6.035502 4.889718 4.040665 2.560897 9.709130 37 H 10.047586 8.027829 8.066937 3.350035 7.731954 38 H 11.843742 9.940952 9.778426 4.093746 5.635767 39 H 13.956271 12.175592 11.874127 5.844512 3.486047 40 H 12.523168 11.289842 10.572929 4.860287 3.488926 41 H 10.092446 8.809171 8.125899 2.464078 5.654173 42 H 3.931476 3.305228 2.068794 4.940718 12.119325 43 H 4.148919 2.782563 2.084950 5.094646 12.401784 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065742 3.617669 1.516418 0.000000 15 C 4.669375 4.121854 2.677887 1.554084 0.000000 16 C 5.076645 5.054665 3.893786 2.587353 1.485037 17 C 5.804664 5.750660 4.986982 3.821155 2.457553 18 C 6.367277 5.878478 5.296792 4.361678 2.818460 19 C 5.790365 4.924668 4.472741 3.852774 2.412781 20 C 4.842340 3.857270 3.148130 2.661753 1.475209 21 C 5.490167 4.794196 2.596800 1.472554 1.574314 22 C 6.620570 6.175859 3.877935 2.617416 2.674254 23 C 8.505919 8.401524 6.079235 4.784841 4.870478 24 C 8.805465 8.377703 6.027460 4.829451 4.733784 25 C 10.207312 9.648566 7.302174 6.183553 5.979417 26 C 11.287303 10.867342 8.478218 7.327599 7.201176 27 C 12.581956 12.060365 9.681350 8.578764 8.381044 28 C 12.897483 12.167671 9.859692 8.845016 8.525955 29 C 11.973633 11.100825 8.876564 7.932145 7.531742 30 C 10.607201 9.795977 7.550110 6.561634 6.195918 31 C 14.298454 13.507457 11.221014 10.243215 9.889694 32 H 1.080210 3.134448 4.462126 4.884477 5.443152 33 H 3.150011 1.080287 2.876186 4.058930 4.419190 34 H 5.158951 5.481570 4.171697 2.768380 2.226661 35 H 7.438305 6.928347 6.317246 5.342629 3.791066 36 H 5.962891 4.893759 2.760787 2.185909 2.209894 37 H 9.275910 9.324070 7.023688 5.725013 5.841734 38 H 11.208082 10.977480 8.574765 7.378838 7.371367 39 H 13.433039 12.999613 10.596354 9.473778 9.322392 40 H 12.409210 11.385416 9.264896 8.416915 7.934607 41 H 9.933483 8.985716 6.839069 5.935686 5.484841 42 H 4.143982 2.665994 1.087397 2.175499 2.896546 43 H 3.893551 3.176323 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726959 4.044952 3.616467 2.649924 22 C 3.095912 4.133867 4.643433 4.573455 3.880562 23 C 4.720562 5.567108 6.300250 6.604447 6.139450 24 C 4.841450 5.576956 5.999930 6.180770 5.785543 25 C 6.105054 6.668315 6.902485 7.107725 6.857847 26 C 7.184184 7.737078 8.085346 8.398089 8.165696 27 C 8.393832 8.844593 9.059850 9.373579 9.231170 28 C 8.669908 9.021835 9.011132 9.236461 9.178250 29 C 7.809811 8.134475 7.976021 8.089097 8.044960 30 C 6.494085 6.916440 6.853555 6.941265 6.801728 31 C 10.038460 10.319810 10.226116 10.455865 10.464136 32 H 5.612699 6.269253 6.959893 6.533129 5.690488 33 H 5.522181 6.127742 6.006437 4.885319 3.868631 34 H 1.082889 2.109503 3.402440 3.828513 3.433376 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381287 4.359025 3.684825 2.728059 37 H 5.538022 6.326389 7.149641 7.561294 7.141939 38 H 7.236447 7.864311 8.396425 8.771395 8.475781 39 H 9.260451 9.713300 10.000780 10.371227 10.228801 40 H 8.305094 8.541683 8.202147 8.234290 8.265148 41 H 5.936161 6.332405 6.118618 6.072584 5.934870 42 H 4.305814 5.242899 5.254459 4.231882 2.933982 43 H 4.676036 5.872257 6.281388 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097036 4.721659 3.024829 2.507393 1.400824 27 C 7.281680 5.973542 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209432 4.268415 2.793507 29 C 6.486407 5.516678 4.953250 3.764002 2.421447 30 C 5.125055 4.130576 3.771792 2.484877 1.400292 31 C 8.829908 7.726985 6.623698 5.706800 4.231904 32 H 6.320216 7.339351 9.052709 9.475909 10.908688 33 H 4.999406 6.450243 8.783483 8.595314 9.769735 34 H 2.968771 3.076150 4.279148 4.701665 6.052650 35 H 4.842932 5.244573 6.654003 6.264940 6.981821 36 H 1.085542 2.129428 4.483872 3.906920 4.937878 37 H 4.931125 3.482382 1.080023 2.211394 2.944257 38 H 6.291934 4.839900 2.725374 2.734147 2.161375 39 H 8.227247 6.869130 5.071574 4.655329 3.406622 40 H 6.949360 6.155324 5.896414 4.634550 3.406265 41 H 4.466914 3.730111 4.035693 2.673466 2.145541 42 H 2.752523 4.145137 6.480887 6.199320 7.341432 43 H 3.077337 4.102063 6.081193 6.113111 7.381808 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456683 3.724329 32 H 11.926383 13.249433 13.639020 12.769212 11.391946 33 H 11.047025 12.169977 12.157117 11.016444 9.767265 34 H 6.985943 8.266512 8.714469 7.997214 6.665129 35 H 8.114343 8.972819 8.842747 7.825066 6.828457 36 H 6.256498 7.319969 7.303550 6.217659 4.927885 37 H 2.914789 4.248418 5.283673 5.309352 4.310939 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599628 9.713059 9.737734 8.653306 7.387260 43 H 8.470771 9.682923 9.934997 9.031893 7.721379 31 32 33 34 35 31 C 0.000000 32 H 15.054172 0.000000 33 H 13.448194 4.165531 0.000000 34 H 10.112831 5.561687 6.092766 0.000000 35 H 9.972546 8.003769 6.997634 4.185578 0.000000 36 H 8.622638 6.889618 4.865454 3.979352 5.083128 37 H 6.626405 9.743003 9.761307 4.968418 7.445106 38 H 4.587856 11.772496 11.255821 6.877730 8.490588 39 H 2.672164 14.060653 13.148291 9.052548 9.897655 40 H 2.673249 13.250256 11.202920 8.612486 7.985646 41 H 4.602988 10.766420 8.885855 6.258060 6.131403 42 H 11.045237 5.193493 2.568674 4.792613 6.215872 43 H 11.294535 4.798118 3.534781 4.763701 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605911 2.255500 0.000000 39 H 8.319492 4.703003 2.462461 0.000000 40 H 6.540984 6.331142 4.957396 4.298185 0.000000 41 H 4.124312 4.781614 4.293615 4.957497 2.485961 42 H 2.492205 7.489581 8.827456 10.680041 8.921688 43 H 3.227047 6.963878 8.499346 10.550185 9.473367 41 42 43 41 H 0.000000 42 H 6.571554 0.000000 43 H 7.097896 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256897 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7055010406 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000017 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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2505. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 2642 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3047. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2494 1721. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001565 -0.000000351 -0.000000069 2 9 -0.000000644 -0.000002003 0.000000394 3 9 -0.000001735 0.000001358 -0.000000017 4 8 0.000001089 0.000000759 -0.000000194 5 1 0.000001118 0.000000946 -0.000000338 6 7 -0.000000574 0.000002486 -0.000000369 7 7 0.000000515 0.000001891 -0.000000376 8 7 -0.000000152 0.000002103 -0.000000402 9 7 0.000000236 -0.000000214 -0.000000068 10 7 -0.000000248 -0.000002242 0.000000371 11 6 0.000000180 0.000002003 -0.000000400 12 6 -0.000000644 0.000002525 -0.000000251 13 6 0.000000029 0.000002012 -0.000000317 14 6 0.000000200 0.000001084 -0.000000230 15 6 -0.000000517 0.000000274 -0.000000032 16 6 -0.000000222 -0.000000603 0.000000132 17 6 -0.000000825 -0.000001115 0.000000307 18 6 -0.000001801 -0.000001141 0.000000375 19 6 -0.000002041 -0.000000146 0.000000245 20 6 -0.000001457 0.000000515 -0.000000004 21 6 -0.000000080 0.000000622 -0.000000044 22 6 0.000000524 0.000000053 -0.000000083 23 6 0.000001613 -0.000000968 0.000000023 24 6 0.000000775 -0.000000791 0.000000047 25 6 0.000000630 -0.000001068 0.000000150 26 6 0.000001276 -0.000001557 0.000000217 27 6 0.000001134 -0.000001670 0.000000271 28 6 0.000000148 -0.000001661 0.000000313 29 6 -0.000000592 -0.000001302 0.000000388 30 6 -0.000000270 -0.000000845 0.000000214 31 6 0.000000081 -0.000002130 0.000000162 32 1 0.000000580 0.000001897 -0.000000413 33 1 -0.000001346 0.000002866 -0.000000371 34 1 0.000000484 -0.000000748 0.000000091 35 1 -0.000002185 -0.000001586 0.000000513 36 1 -0.000000551 0.000001024 -0.000000128 37 1 0.000002142 -0.000001373 0.000000021 38 1 0.000001969 -0.000001712 0.000000088 39 1 0.000001599 -0.000002236 0.000000197 40 1 -0.000001172 -0.000001093 0.000000256 41 1 -0.000000774 -0.000000515 0.000000134 42 1 -0.000000626 0.000002243 -0.000000335 43 1 0.000000568 0.000002409 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002866 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 0.000000272 RMS 0.000000066 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 76 DE= 2.68D-11 DEPred=-4.47D-12 R=-6.00D+00 Trust test=-6.00D+00 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00095 0.00252 0.00373 0.01026 0.01145 Eigenvalues --- 0.01319 0.01573 0.01597 0.01724 0.01802 Eigenvalues --- 0.01848 0.01891 0.01967 0.02051 0.02093 Eigenvalues --- 0.02111 0.02146 0.02155 0.02189 0.02199 Eigenvalues --- 0.02208 0.02222 0.02268 0.02385 0.02435 Eigenvalues --- 0.02509 0.02555 0.02581 0.02619 0.02722 Eigenvalues --- 0.03253 0.03442 0.04697 0.05386 0.05798 Eigenvalues --- 0.05904 0.06019 0.06571 0.07351 0.07568 Eigenvalues --- 0.08311 0.09128 0.09379 0.10568 0.12541 Eigenvalues --- 0.13262 0.14203 0.15816 0.15892 0.15997 Eigenvalues --- 0.16002 0.16006 0.16012 0.16076 0.16139 Eigenvalues --- 0.16610 0.17098 0.17833 0.20701 0.21675 Eigenvalues --- 0.22003 0.22225 0.22862 0.23050 0.23760 Eigenvalues --- 0.23846 0.24252 0.24397 0.24636 0.24983 Eigenvalues --- 0.25078 0.25619 0.26117 0.26865 0.28516 Eigenvalues --- 0.29607 0.29980 0.31182 0.31598 0.33050 Eigenvalues --- 0.33237 0.33618 0.34356 0.34666 0.35010 Eigenvalues --- 0.35120 0.35230 0.35281 0.35404 0.35410 Eigenvalues --- 0.35449 0.35556 0.35598 0.35728 0.35926 Eigenvalues --- 0.36074 0.36263 0.37201 0.40275 0.42333 Eigenvalues --- 0.42512 0.44097 0.45789 0.46064 0.46391 Eigenvalues --- 0.46946 0.47835 0.48386 0.49105 0.49688 Eigenvalues --- 0.50911 0.51320 0.52076 0.52945 0.54085 Eigenvalues --- 0.54925 0.55577 0.57039 0.58998 0.61012 Eigenvalues --- 0.64789 0.67705 1.29968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.13461057D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12100 0.87900 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 -0.00000 0.00000 2.60750 R7 2.55952 0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 0.00000 -0.00000 0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 0.00000 2.74789 R13 2.45654 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0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 -0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.354548D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584662 5.330244 7.265222 2 9 0 -1.125417 7.963644 3.821236 3 9 0 3.877705 9.621052 3.833787 4 8 0 3.100401 5.639140 4.899515 5 1 0 3.273680 5.388920 3.970149 6 7 0 5.295543 7.402847 0.961011 7 7 0 4.412858 6.002113 2.487223 8 7 0 4.967164 7.072504 3.096484 9 7 0 2.037925 7.548856 8.475192 10 7 0 -0.336834 9.378633 15.477723 11 6 0 4.632007 6.248152 1.207798 12 6 0 5.484374 7.896151 2.171179 13 6 0 4.926711 7.188459 4.545408 14 6 0 3.519870 6.944318 5.056013 15 6 0 2.407643 8.020040 4.911263 16 6 0 1.048164 7.531968 4.566393 17 6 0 0.103981 8.391329 4.139998 18 6 0 0.340271 9.823146 4.264352 19 6 0 1.629380 10.190996 4.202200 20 6 0 2.656459 9.360459 4.347696 21 6 0 3.044784 7.597281 6.287414 22 6 0 2.261863 6.935259 7.351270 23 6 0 0.958199 5.544098 8.847046 24 6 0 1.299543 6.773121 9.341388 25 6 0 0.947525 7.316332 10.666804 26 6 0 0.338357 6.517522 11.643085 27 6 0 0.004324 7.043582 12.880735 28 6 0 0.282808 8.386630 13.160054 29 6 0 0.896380 9.193147 12.195971 30 6 0 1.225006 8.657219 10.959794 31 6 0 -0.060436 8.936592 14.444075 32 1 0 4.300995 5.570820 0.434167 33 1 0 5.970555 8.826987 2.424544 34 1 0 0.817729 6.479337 4.673714 35 1 0 -0.478044 10.458556 4.597210 36 1 0 3.667909 8.390608 6.688351 37 1 0 0.377335 4.763363 9.315552 38 1 0 0.129610 5.472155 11.442413 39 1 0 -0.466164 6.422521 13.634574 40 1 0 1.110341 10.232225 12.420001 41 1 0 1.700244 9.271554 10.204346 42 1 0 5.298544 8.173785 4.816157 43 1 0 5.571045 6.420337 4.982491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112765 0.000000 3 F 5.953472 5.270521 0.000000 4 O 2.826563 4.942018 4.194711 0.000000 5 H 3.703206 5.099356 4.277193 0.977934 0.000000 6 N 7.603249 7.051533 3.896606 4.841603 4.147137 7 N 5.592797 6.024922 3.898248 2.770098 1.967943 8 N 5.644039 6.199915 2.868036 2.964837 2.542761 9 N 2.567434 5.642525 5.405685 4.190626 5.146633 10 N 9.355574 11.768506 12.385570 11.734432 12.703459 11 C 6.842606 6.551404 4.340649 4.042955 3.195922 12 C 6.909481 6.812972 2.884603 4.268635 3.796008 13 C 4.692510 6.144395 2.743051 2.420989 2.510333 14 C 3.351250 4.913491 2.964251 1.379832 1.912844 15 C 3.667891 3.697818 2.425959 2.479664 2.925492 16 C 3.524074 2.337960 3.592671 2.811662 3.146598 17 C 4.618407 1.340128 3.980826 4.138834 4.369245 18 C 5.544358 2.408805 3.569267 5.052490 5.324829 19 C 5.745521 3.563024 2.348516 4.834205 5.081092 20 C 5.089533 4.065813 1.350353 3.788113 4.036907 21 C 2.868366 4.858686 3.287809 2.400765 3.209200 22 C 1.744156 4.999238 4.711381 2.897270 3.853169 23 C 1.714746 5.954362 7.090686 4.492334 5.400894 24 C 2.544337 6.145718 6.715006 4.925367 5.887566 25 C 3.990144 7.181776 7.783817 6.380398 7.346503 26 C 4.704103 8.087968 9.118334 7.340040 8.292395 27 C 6.080047 9.175911 10.173185 8.675138 9.634580 28 C 6.766488 9.453863 10.071065 9.150084 10.118593 29 C 6.301431 8.702616 8.888055 8.409932 9.369517 30 C 4.984774 7.547485 7.664578 7.025161 7.983356 31 C 8.200489 10.720332 11.338239 10.581244 11.550127 32 H 7.355247 6.829626 5.304806 4.624437 3.686683 33 H 7.409145 7.283470 2.645095 4.952335 4.634904 34 H 2.936753 2.589537 4.465344 2.442849 2.777716 35 H 6.137803 2.691805 4.500753 6.010277 6.337969 36 H 3.746802 5.601662 3.115532 3.330552 4.068681 37 H 2.445986 6.533573 8.117850 5.261508 6.111749 38 H 4.425634 8.115722 9.442073 7.187698 8.107208 39 H 6.779941 9.955465 11.187280 9.467594 10.414215 40 H 7.129245 9.169723 9.041842 9.034073 9.976855 41 H 4.917899 7.102047 6.741476 6.579977 7.511042 42 H 5.279826 6.503945 2.253534 3.356069 3.545599 43 H 4.721273 6.969427 3.798881 2.592534 2.714138 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624839 6.143115 0.000000 10 N 15.695933 14.237751 13.665494 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825350 15.431139 12 C 1.320421 2.198957 1.342420 7.192998 14.599601 13 C 3.609695 2.430552 1.454119 4.890622 12.329529 14 C 4.486903 2.878169 2.439436 3.775237 11.375944 15 C 4.932077 3.737496 3.277559 3.613903 11.001273 16 C 5.572762 4.240821 4.210736 4.032198 11.152825 17 C 6.167282 5.196772 5.145753 4.821183 11.389165 18 C 6.428424 5.860413 5.508002 5.077952 11.242586 19 C 5.632036 5.313721 4.699830 5.040463 11.474465 20 C 4.718754 4.221940 3.484196 4.549804 11.525521 21 C 5.785697 4.342538 3.762043 2.408835 9.953408 22 C 7.089235 5.399675 5.043877 1.299943 8.874827 23 C 9.190051 7.252019 7.174733 2.307193 7.768311 24 C 9.305659 7.567480 7.248442 1.377413 6.864476 25 C 10.635561 8.980047 8.574771 2.458903 5.389583 26 C 11.809496 10.034790 9.735412 3.740017 4.831800 27 C 13.046297 11.337764 10.970970 4.878487 3.509017 28 C 13.225430 11.689848 11.177905 5.072497 2.596077 29 C 12.197628 10.807779 10.191618 4.225046 3.510715 30 C 10.868227 9.433792 8.851368 2.839463 4.834405 31 C 14.588759 13.099154 12.550674 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584416 16.196218 33 H 2.150754 3.226493 2.129907 7.328679 14.507686 34 H 5.889640 4.234789 4.478539 4.133277 11.245690 35 H 7.476203 6.944987 6.585424 5.462160 10.934886 36 H 6.035502 4.889716 4.040665 2.560898 9.709131 37 H 10.047587 8.027828 8.066938 3.350035 7.731953 38 H 11.843742 9.940950 9.778424 4.093745 5.635767 39 H 13.956271 12.175591 11.874126 5.844511 3.486047 40 H 12.523168 11.289842 10.572932 4.860287 3.488925 41 H 10.092446 8.809171 8.125902 2.464079 5.654172 42 H 3.931476 3.305227 2.068794 4.940720 12.119329 43 H 4.148919 2.782565 2.084950 5.094649 12.401792 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065741 3.617670 1.516418 0.000000 15 C 4.669371 4.121855 2.677887 1.554084 0.000000 16 C 5.076639 5.054666 3.893786 2.587352 1.485037 17 C 5.804655 5.750660 4.986981 3.821155 2.457553 18 C 6.367268 5.878476 5.296792 4.361677 2.818460 19 C 5.790356 4.924667 4.472741 3.852774 2.412782 20 C 4.842334 3.857270 3.148129 2.661753 1.475209 21 C 5.490166 4.794196 2.596800 1.472554 1.574314 22 C 6.620569 6.175859 3.877936 2.617416 2.674254 23 C 8.505919 8.401525 6.079235 4.784841 4.870479 24 C 8.805464 8.377704 6.027461 4.829452 4.733783 25 C 10.207311 9.648567 7.302176 6.183553 5.979415 26 C 11.287303 10.867342 8.478218 7.327599 7.201176 27 C 12.581955 12.060365 9.681351 8.578764 8.381043 28 C 12.897482 12.167672 9.859695 8.845017 8.525953 29 C 11.973631 11.100827 8.876569 7.932146 7.531738 30 C 10.607199 9.795979 7.550114 6.561635 6.195914 31 C 14.298453 13.507458 11.221017 10.243215 9.889691 32 H 1.080210 3.134448 4.462126 4.884476 5.443146 33 H 3.150011 1.080287 2.876186 4.058931 4.419194 34 H 5.158947 5.481572 4.171696 2.768380 2.226661 35 H 7.438295 6.928346 6.317246 5.342629 3.791066 36 H 5.962890 4.893759 2.760788 2.185908 2.209894 37 H 9.275910 9.324071 7.023688 5.725013 5.841734 38 H 11.208081 10.977479 8.574763 7.378837 7.371368 39 H 13.433038 12.999613 10.596354 9.473777 9.322392 40 H 12.409208 11.385419 9.264902 8.416916 7.934602 41 H 9.933481 8.985719 6.839076 5.935688 5.484836 42 H 4.143982 2.665994 1.087397 2.175499 2.896547 43 H 3.893552 3.176321 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726960 4.044953 3.616468 2.649924 22 C 3.095911 4.133868 4.643433 4.573456 3.880561 23 C 4.720562 5.567110 6.300251 6.604448 6.139450 24 C 4.841448 5.576955 5.999929 6.180770 5.785542 25 C 6.105051 6.668311 6.902482 7.107723 6.857845 26 C 7.184184 7.737079 8.085348 8.398090 8.165696 27 C 8.393831 8.844593 9.059850 9.373579 9.231169 28 C 8.669904 9.021829 9.011126 9.236457 9.178247 29 C 7.809803 8.134464 7.976010 8.089089 8.044955 30 C 6.494077 6.916430 6.853545 6.941258 6.801723 31 C 10.038454 10.319803 10.226109 10.455860 10.464132 32 H 5.612691 6.269241 6.959880 6.533117 5.690480 33 H 5.522185 6.127746 6.006440 4.885323 3.868635 34 H 1.082889 2.109503 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381288 4.359026 3.684825 2.728059 37 H 5.538023 6.326391 7.149643 7.561295 7.141939 38 H 7.236451 7.864318 8.396431 8.771400 8.475782 39 H 9.260452 9.713302 10.000782 10.371229 10.228800 40 H 8.305083 8.541668 8.202131 8.234279 8.265142 41 H 5.936150 6.332389 6.118603 6.072573 5.934863 42 H 4.305814 5.242900 5.254460 4.231884 2.933984 43 H 4.676036 5.872256 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097035 4.721658 3.024829 2.507393 1.400824 27 C 7.281679 5.973541 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209432 4.268415 2.793507 29 C 6.486407 5.516678 4.953249 3.764002 2.421446 30 C 5.125055 4.130577 3.771791 2.484877 1.400292 31 C 8.829908 7.726985 6.623698 5.706800 4.231903 32 H 6.320214 7.339350 9.052708 9.475908 10.908686 33 H 4.999407 6.450245 8.783484 8.595316 9.769737 34 H 2.968771 3.076149 4.279147 4.701663 6.052647 35 H 4.842933 5.244574 6.654006 6.264940 6.981818 36 H 1.085542 2.129429 4.483872 3.906920 4.937879 37 H 4.931126 3.482382 1.080023 2.211394 2.944257 38 H 6.291932 4.839900 2.725374 2.734147 2.161375 39 H 8.227246 6.869130 5.071574 4.655329 3.406622 40 H 6.949361 6.155325 5.896413 4.634550 3.406265 41 H 4.466915 3.730111 4.035693 2.673466 2.145541 42 H 2.752523 4.145138 6.480888 6.199321 7.341435 43 H 3.077339 4.102065 6.081194 6.113114 7.381812 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926382 13.249432 13.639018 12.769208 11.391943 33 H 11.047026 12.169978 12.157120 11.016448 9.767269 34 H 6.985942 8.266509 8.714463 7.997205 6.665121 35 H 8.114346 8.972820 8.842741 7.825054 6.828445 36 H 6.256497 7.319969 7.303552 6.217662 4.927888 37 H 2.914790 4.248418 5.283672 5.309351 4.310939 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599628 9.713060 9.737737 8.653312 7.387265 43 H 8.470772 9.682926 9.935003 9.031902 7.721388 31 32 33 34 35 31 C 0.000000 32 H 15.054169 0.000000 33 H 13.448197 4.165531 0.000000 34 H 10.112825 5.561682 6.092769 0.000000 35 H 9.972538 8.003755 6.997637 4.185578 0.000000 36 H 8.622640 6.889616 4.865455 3.979352 5.083129 37 H 6.626404 9.743002 9.761309 4.968418 7.445109 38 H 4.587856 11.772496 11.255820 6.877733 8.490597 39 H 2.672165 14.060652 13.148292 9.052547 9.897659 40 H 2.673249 13.250252 11.202925 8.612476 7.985627 41 H 4.602988 10.766416 8.885860 6.258050 6.131385 42 H 11.045241 5.193492 2.568674 4.792613 6.215873 43 H 11.294542 4.798120 3.534779 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605909 2.255502 0.000000 39 H 8.319492 4.703004 2.462461 0.000000 40 H 6.540988 6.331141 4.957396 4.298186 0.000000 41 H 4.124317 4.781613 4.293615 4.957497 2.485961 42 H 2.492206 7.489582 8.827454 10.680040 8.921696 43 H 3.227050 6.963879 8.499344 10.550186 9.473379 41 42 43 41 H 0.000000 42 H 6.571562 0.000000 43 H 7.097908 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256901 0.0636733 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7057601075 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2637. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2118 407. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2743 1299. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001527 -0.000000454 -0.000000098 2 9 -0.000000632 -0.000001995 0.000000398 3 9 -0.000001758 0.000001381 -0.000000043 4 8 0.000001120 0.000000758 -0.000000330 5 1 0.000001124 0.000000937 -0.000000212 6 7 -0.000000562 0.000002536 -0.000000427 7 7 0.000000589 0.000001779 -0.000000393 8 7 -0.000000146 0.000002150 -0.000000324 9 7 0.000000220 -0.000000218 0.000000031 10 7 -0.000000210 -0.000002269 0.000000437 11 6 0.000000261 0.000002036 -0.000000323 12 6 -0.000000755 0.000002516 -0.000000380 13 6 -0.000000006 0.000002017 -0.000000320 14 6 0.000000131 0.000001039 -0.000000204 15 6 -0.000000496 0.000000329 -0.000000004 16 6 -0.000000231 -0.000000563 0.000000145 17 6 -0.000000811 -0.000001252 0.000000304 18 6 -0.000001821 -0.000001009 0.000000349 19 6 -0.000002025 -0.000000121 0.000000236 20 6 -0.000001458 0.000000440 0.000000052 21 6 -0.000000059 0.000000649 -0.000000125 22 6 0.000000495 0.000000057 -0.000000022 23 6 0.000001616 -0.000000926 -0.000000026 24 6 0.000000828 -0.000000723 0.000000054 25 6 0.000000618 -0.000001056 0.000000118 26 6 0.000001300 -0.000001557 0.000000098 27 6 0.000001073 -0.000001813 0.000000264 28 6 0.000000179 -0.000001697 0.000000285 29 6 -0.000000489 -0.000001204 0.000000285 30 6 -0.000000276 -0.000000943 0.000000163 31 6 -0.000000007 -0.000002005 0.000000305 32 1 0.000000611 0.000001876 -0.000000382 33 1 -0.000001368 0.000002874 -0.000000346 34 1 0.000000483 -0.000000737 0.000000078 35 1 -0.000002191 -0.000001612 0.000000500 36 1 -0.000000568 0.000001011 -0.000000106 37 1 0.000002154 -0.000001353 0.000000008 38 1 0.000001952 -0.000001675 0.000000095 39 1 0.000001579 -0.000002225 0.000000227 40 1 -0.000001153 -0.000001090 0.000000295 41 1 -0.000000765 -0.000000530 0.000000151 42 1 -0.000000641 0.000002235 -0.000000323 43 1 0.000000568 0.000002406 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002874 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 0.000000144 RMS 0.000000030 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 77 DE= -2.91D-11 DEPred=-1.35D-11 R= 2.15D+00 Trust test= 2.15D+00 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00140 0.00232 0.00325 0.01046 0.01114 Eigenvalues --- 0.01304 0.01569 0.01594 0.01699 0.01799 Eigenvalues --- 0.01853 0.01892 0.01971 0.02054 0.02093 Eigenvalues --- 0.02115 0.02146 0.02155 0.02189 0.02199 Eigenvalues --- 0.02208 0.02222 0.02266 0.02395 0.02421 Eigenvalues --- 0.02508 0.02559 0.02580 0.02621 0.02749 Eigenvalues --- 0.03252 0.03379 0.04715 0.05376 0.05772 Eigenvalues --- 0.05899 0.06050 0.06570 0.07349 0.07559 Eigenvalues --- 0.08277 0.09121 0.09386 0.10230 0.12327 Eigenvalues --- 0.13178 0.14137 0.15807 0.15890 0.15997 Eigenvalues --- 0.16002 0.16007 0.16012 0.16077 0.16131 Eigenvalues --- 0.16649 0.17035 0.17825 0.20705 0.21513 Eigenvalues --- 0.21999 0.22227 0.22886 0.23099 0.23767 Eigenvalues --- 0.23825 0.24260 0.24397 0.24614 0.24983 Eigenvalues --- 0.25062 0.25656 0.26117 0.26868 0.28497 Eigenvalues --- 0.29414 0.29946 0.31048 0.31459 0.32929 Eigenvalues --- 0.33237 0.33509 0.34361 0.34672 0.35004 Eigenvalues --- 0.35121 0.35230 0.35283 0.35405 0.35414 Eigenvalues --- 0.35451 0.35560 0.35586 0.35733 0.35923 Eigenvalues --- 0.36078 0.36268 0.37216 0.40270 0.42334 Eigenvalues --- 0.42511 0.43821 0.45791 0.46156 0.46385 Eigenvalues --- 0.46984 0.47850 0.48335 0.49014 0.49673 Eigenvalues --- 0.50909 0.51140 0.52056 0.52950 0.54131 Eigenvalues --- 0.54929 0.55532 0.57040 0.59018 0.60990 Eigenvalues --- 0.64798 0.67826 1.29983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.20439833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.39770016D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 -0.00000 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R35 2.04095 0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 -0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61855 R40 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 -0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 -0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 -0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 -0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13687 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14053 D99 3.12777 -0.00000 0.00000 -0.00001 -0.00001 3.12777 D100 -0.00892 -0.00000 0.00000 -0.00000 -0.00000 -0.00893 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13537 D104 -0.00335 0.00000 0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14120 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.870235D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584616 5.330261 7.265207 2 9 0 -1.125410 7.963676 3.821201 3 9 0 3.877724 9.621053 3.833803 4 8 0 3.100383 5.639143 4.899513 5 1 0 3.273673 5.388917 3.970152 6 7 0 5.295550 7.402833 0.961022 7 7 0 4.412879 6.002091 2.487234 8 7 0 4.967168 7.072491 3.096494 9 7 0 2.037915 7.548859 8.475191 10 7 0 -0.336801 9.378611 15.477744 11 6 0 4.632029 6.248130 1.207809 12 6 0 5.484371 7.896143 2.171189 13 6 0 4.926706 7.188448 4.545417 14 6 0 3.519861 6.944318 5.056014 15 6 0 2.407641 8.020046 4.911256 16 6 0 1.048162 7.531984 4.566374 17 6 0 0.103988 8.391353 4.139973 18 6 0 0.340287 9.823167 4.264332 19 6 0 1.629399 10.191012 4.202191 20 6 0 2.656470 9.360465 4.347695 21 6 0 3.044771 7.597283 6.287412 22 6 0 2.261842 6.935266 7.351264 23 6 0 0.958160 5.544114 8.847033 24 6 0 1.299525 6.773128 9.341384 25 6 0 0.947519 7.316333 10.666805 26 6 0 0.338418 6.517501 11.643110 27 6 0 0.004395 7.043555 12.880764 28 6 0 0.282822 8.386619 13.160065 29 6 0 0.896329 9.193157 12.195958 30 6 0 1.224946 8.657235 10.959776 31 6 0 -0.060411 8.936576 14.444091 32 1 0 4.301030 5.570791 0.434179 33 1 0 5.970537 8.826985 2.424553 34 1 0 0.817719 6.479355 4.673692 35 1 0 -0.478027 10.458582 4.597183 36 1 0 3.667897 8.390608 6.688351 37 1 0 0.377280 4.763387 9.315534 38 1 0 0.129722 5.472121 11.442453 39 1 0 -0.466041 6.422478 13.634623 40 1 0 1.110247 10.232247 12.419974 41 1 0 1.700135 9.271586 10.204310 42 1 0 5.298545 8.173771 4.816169 43 1 0 5.571032 6.420322 4.982505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112758 0.000000 3 F 5.953467 5.270523 0.000000 4 O 2.826564 4.942018 4.194712 0.000000 5 H 3.703207 5.099363 4.277201 0.977934 0.000000 6 N 7.603245 7.051518 3.896614 4.841599 4.147133 7 N 5.592803 6.024942 3.898272 2.770102 1.967947 8 N 5.644040 6.199913 2.868044 2.964836 2.542759 9 N 2.567434 5.642547 5.405680 4.190624 5.146633 10 N 9.355573 11.768558 12.385570 11.734429 12.703458 11 C 6.842607 6.551414 4.340672 4.042954 3.195921 12 C 6.909476 6.812952 2.884600 4.268630 3.796002 13 C 4.692514 6.144395 2.743051 2.420989 2.510331 14 C 3.351251 4.913491 2.964249 1.379832 1.912846 15 C 3.667887 3.697817 2.425958 2.479663 2.925496 16 C 3.524069 2.337960 3.592672 2.811662 3.146604 17 C 4.618400 1.340128 3.980827 4.138833 4.369252 18 C 5.544349 2.408805 3.569267 5.052489 5.324835 19 C 5.745517 3.563026 2.348516 4.834207 5.081101 20 C 5.089527 4.065813 1.350353 3.788113 4.036914 21 C 2.868366 4.858688 3.287804 2.400764 3.209201 22 C 1.744156 4.999245 4.711376 2.897269 3.853170 23 C 1.714746 5.954371 7.090681 4.492334 5.400894 24 C 2.544337 6.145742 6.715001 4.925365 5.887566 25 C 3.990143 7.181810 7.783813 6.380395 7.346502 26 C 4.704103 8.088045 9.118333 7.340031 8.292389 27 C 6.080046 9.175989 10.173184 8.675130 9.634575 28 C 6.766487 9.453908 10.071063 9.150081 10.118592 29 C 6.301430 8.702621 8.888051 8.409933 9.369520 30 C 4.984773 7.547480 7.664572 7.025164 7.983360 31 C 8.200488 10.720381 11.338238 10.581241 11.550126 32 H 7.355250 6.829646 5.304833 4.624439 3.686685 33 H 7.409137 7.283433 2.645070 4.952328 4.634896 34 H 2.936749 2.589537 4.465346 2.442848 2.777721 35 H 6.137794 2.691804 4.500752 6.010276 6.337975 36 H 3.746804 5.601662 3.115521 3.330551 4.068682 37 H 2.445987 6.533577 8.117845 5.261510 6.111751 38 H 4.425633 8.115830 9.442072 7.187683 8.107197 39 H 6.779941 9.955567 11.187281 9.467583 10.414207 40 H 7.129244 9.169705 9.041837 9.034078 9.976861 41 H 4.917897 7.102001 6.741467 6.579985 7.511049 42 H 5.279830 6.503945 2.253530 3.356069 3.545598 43 H 4.721279 6.969427 3.798880 2.592534 2.714132 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191230 6.624845 6.143113 0.000000 10 N 15.695932 14.237755 13.665490 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431144 12 C 1.320421 2.198957 1.342420 7.192991 14.599595 13 C 3.609695 2.430551 1.454119 4.890617 12.329521 14 C 4.486900 2.878177 2.439435 3.775236 11.375943 15 C 4.932071 3.737513 3.277559 3.613911 11.001288 16 C 5.572751 4.240839 4.210735 4.032214 11.152853 17 C 6.167270 5.196793 5.145751 4.821202 11.389206 18 C 6.428414 5.860435 5.508002 5.077968 11.242628 19 C 5.632032 5.313745 4.699833 5.040475 11.474494 20 C 4.718753 4.221962 3.484201 4.549808 11.525536 21 C 5.785694 4.342546 3.762044 2.408834 9.953409 22 C 7.089232 5.399681 5.043876 1.299943 8.874827 23 C 9.190047 7.252025 7.174732 2.307193 7.768308 24 C 9.305655 7.567485 7.248439 1.377413 6.864475 25 C 10.635558 8.980051 8.574768 2.458903 5.389583 26 C 11.809487 10.034786 9.735398 3.740013 4.831800 27 C 13.046290 11.337762 10.970957 4.878484 3.509017 28 C 13.225427 11.689852 11.177901 5.072498 2.596077 29 C 12.197631 10.807791 10.191624 4.225049 3.510715 30 C 10.868230 9.433804 8.851375 2.839468 4.834405 31 C 14.588758 13.099158 12.550670 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196228 33 H 2.150754 3.226493 2.129907 7.328666 14.507673 34 H 5.889627 4.234802 4.478536 4.133294 11.245717 35 H 7.476193 6.945009 6.585425 5.462179 10.934939 36 H 6.035500 4.889723 4.040665 2.560894 9.709128 37 H 10.047584 8.027835 8.066938 3.350035 7.731948 38 H 11.843726 9.940938 9.778400 4.093737 5.635768 39 H 13.956260 12.175584 11.874108 5.844507 3.486047 40 H 12.523175 11.289859 10.572945 4.860293 3.488925 41 H 10.092453 8.809190 8.125919 2.464089 5.654173 42 H 3.931477 3.305228 2.068794 4.940716 12.119321 43 H 4.148921 2.782554 2.084949 5.094641 12.401774 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617663 1.516418 0.000000 15 C 4.669379 4.121843 2.677888 1.554084 0.000000 16 C 5.076647 5.054649 3.893786 2.587353 1.485036 17 C 5.804665 5.750640 4.986981 3.821155 2.457552 18 C 6.367281 5.878458 5.296791 4.361676 2.818459 19 C 5.790374 4.924653 4.472743 3.852775 2.412783 20 C 4.842350 3.857259 3.148131 2.661752 1.475208 21 C 5.490170 4.794190 2.596801 1.472554 1.574315 22 C 6.620572 6.175853 3.877935 2.617416 2.674256 23 C 8.505921 8.401519 6.079235 4.784842 4.870480 24 C 8.805466 8.377696 6.027456 4.829450 4.733789 25 C 10.207314 9.648560 7.302169 6.183552 5.979424 26 C 11.287300 10.867326 8.478196 7.327590 7.201193 27 C 12.581954 12.060351 9.681330 8.578757 8.381062 28 C 12.897486 12.167665 9.859687 8.845015 8.525965 29 C 11.973640 11.100828 8.876575 7.932150 7.531742 30 C 10.607207 9.795980 7.550123 6.561640 6.195916 31 C 14.298458 13.507452 11.221009 10.243214 9.889705 32 H 1.080210 3.134448 4.462126 4.884482 5.443160 33 H 3.150011 1.080287 2.876187 4.058920 4.419170 34 H 5.158950 5.481555 4.171696 2.768380 2.226661 35 H 7.438309 6.928329 6.317246 5.342629 3.791066 36 H 5.962894 4.893755 2.760789 2.185908 2.209893 37 H 9.275913 9.324066 7.023690 5.725014 5.841735 38 H 11.208073 10.977454 8.574727 7.378822 7.371389 39 H 13.433034 12.999593 10.596325 9.473767 9.322414 40 H 12.409221 11.385427 9.264918 8.416924 7.934602 41 H 9.933494 8.985729 6.839100 5.935699 5.484828 42 H 4.143983 2.665995 1.087397 2.175499 2.896549 43 H 3.893546 3.176327 1.093718 2.118320 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746069 2.359983 1.342006 0.000000 20 C 2.444958 2.738155 2.363418 1.328854 0.000000 21 C 2.636794 3.726961 4.044953 3.616469 2.649922 22 C 3.095917 4.133873 4.643436 4.573459 3.880560 23 C 4.720568 5.567117 6.300255 6.604451 6.139449 24 C 4.841463 5.576973 5.999945 6.180780 5.785546 25 C 6.105071 6.668339 6.902508 7.107740 6.857852 26 C 7.184225 7.737140 8.085406 8.398129 8.165714 27 C 8.393872 8.844654 9.059910 9.373620 9.231188 28 C 8.669928 9.021865 9.011162 9.236482 9.178259 29 C 7.809808 8.134469 7.976014 8.089092 8.044956 30 C 6.494076 6.916426 6.853539 6.941253 6.801720 31 C 10.038481 10.319842 10.226148 10.455887 10.464145 32 H 5.612706 6.269261 6.959904 6.533144 5.690503 33 H 5.522156 6.127711 6.006403 4.885289 3.868607 34 H 1.082889 2.109503 3.402440 3.828516 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478941 4.381287 4.359024 3.684823 2.728054 37 H 5.538026 6.326393 7.149642 7.561295 7.141937 38 H 7.236507 7.864400 8.396510 8.771451 8.475805 39 H 9.260505 9.713381 10.000861 10.371282 10.228825 40 H 8.305077 8.541654 8.202115 8.234268 8.265137 41 H 5.936126 6.332351 6.118559 6.072542 5.934847 42 H 4.305815 5.242900 5.254460 4.231886 2.933985 43 H 4.676036 5.872256 6.281387 5.510305 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540166 1.475033 0.000000 26 C 6.097030 4.721655 3.024832 2.507392 1.400824 27 C 7.281675 5.973539 4.407832 3.778586 2.421881 28 C 7.448810 6.305958 5.209430 4.268414 2.793507 29 C 6.486412 5.516680 4.953245 3.764001 2.421446 30 C 5.125060 4.130580 3.771787 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320221 7.339356 9.052713 9.475914 10.908693 33 H 4.999395 6.450233 8.783474 8.595303 9.769723 34 H 2.968773 3.076156 4.279156 4.701679 6.052668 35 H 4.842934 5.244578 6.654010 6.264958 6.981849 36 H 1.085542 2.129428 4.483872 3.906918 4.937876 37 H 4.931126 3.482382 1.080023 2.211394 2.944254 38 H 6.291921 4.839892 2.725381 2.734145 2.161374 39 H 8.227240 6.869126 5.071576 4.655328 3.406622 40 H 6.949369 6.155329 5.896408 4.634549 3.406265 41 H 4.466925 3.730117 4.035687 2.673466 2.145541 42 H 2.752525 4.145138 6.480888 6.199317 7.341429 43 H 3.077339 4.102064 6.081193 6.113106 7.381800 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249438 13.639027 12.769220 11.391954 33 H 11.047003 12.169956 12.157106 11.016443 9.767265 34 H 6.985984 8.266551 8.714488 7.997212 6.665122 35 H 8.114418 8.972895 8.842786 7.825058 6.828437 36 H 6.256484 7.319957 7.303548 6.217669 4.927897 37 H 2.914795 4.248420 5.283667 5.309342 4.310930 38 H 1.084729 2.133976 3.386433 3.873186 3.402564 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599606 9.713039 9.737730 8.653320 7.387277 43 H 8.470735 9.682891 9.934988 9.031909 7.721400 31 32 33 34 35 31 C 0.000000 32 H 15.054180 0.000000 33 H 13.448183 4.165531 0.000000 34 H 10.112851 5.561691 6.092744 0.000000 35 H 9.972588 8.003780 6.997600 4.185577 0.000000 36 H 8.622637 6.889623 4.865445 3.979354 5.083128 37 H 6.626399 9.743007 9.761300 4.968424 7.445107 38 H 4.587857 11.772496 11.255788 6.877790 8.490694 39 H 2.672164 14.060656 13.148264 9.052600 9.897757 40 H 2.673248 13.250266 11.202929 8.612471 7.985605 41 H 4.602988 10.766429 8.885866 6.258030 6.131331 42 H 11.045233 5.193494 2.568674 4.792614 6.215875 43 H 11.294525 4.798112 3.534791 4.763699 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605886 2.255520 0.000000 39 H 8.319475 4.703009 2.462462 0.000000 40 H 6.541002 6.331130 4.957396 4.298185 0.000000 41 H 4.124339 4.781602 4.293615 4.957498 2.485962 42 H 2.492208 7.489584 8.827417 10.680010 8.921716 43 H 3.227052 6.963881 8.499286 10.550137 9.473401 41 42 43 41 H 0.000000 42 H 6.571591 0.000000 43 H 7.097943 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050876658 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000074 0.000052 -0.000034 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2773 1325. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2100. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2136 1819. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001579 -0.000000352 -0.000000081 2 9 -0.000000611 -0.000001952 0.000000388 3 9 -0.000001745 0.000001381 -0.000000088 4 8 0.000001138 0.000000817 -0.000000267 5 1 0.000001154 0.000000970 -0.000000274 6 7 -0.000000453 0.000002377 -0.000000190 7 7 0.000000429 0.000001793 -0.000000286 8 7 -0.000000035 0.000002020 -0.000000445 9 7 0.000000161 -0.000000140 -0.000000005 10 7 -0.000000199 -0.000002217 0.000000480 11 6 0.000000262 0.000002177 -0.000000523 12 6 -0.000000851 0.000002764 -0.000000471 13 6 0.000000134 0.000002058 -0.000000295 14 6 0.000000028 0.000000655 -0.000000193 15 6 -0.000000527 0.000000638 0.000000205 16 6 -0.000000033 -0.000000657 0.000000160 17 6 -0.000000864 -0.000001364 0.000000304 18 6 -0.000001851 -0.000000704 0.000000325 19 6 -0.000002011 -0.000000569 0.000000369 20 6 -0.000001481 0.000000570 -0.000000067 21 6 -0.000000064 0.000000800 -0.000000395 22 6 0.000000516 -0.000000041 -0.000000055 23 6 0.000001582 -0.000001023 0.000000128 24 6 0.000000815 -0.000000758 0.000000051 25 6 0.000000636 -0.000001120 0.000000059 26 6 0.000001228 -0.000001573 0.000000254 27 6 0.000001060 -0.000002037 0.000000116 28 6 0.000000200 -0.000001505 0.000000429 29 6 -0.000000423 -0.000001247 0.000000152 30 6 -0.000000215 -0.000000767 0.000000242 31 6 -0.000000041 -0.000002127 0.000000169 32 1 0.000000579 0.000001852 -0.000000324 33 1 -0.000001343 0.000002812 -0.000000361 34 1 0.000000448 -0.000000709 0.000000100 35 1 -0.000002223 -0.000001630 0.000000471 36 1 -0.000000578 0.000000932 -0.000000072 37 1 0.000002182 -0.000001349 -0.000000019 38 1 0.000001910 -0.000001628 0.000000090 39 1 0.000001562 -0.000002216 0.000000225 40 1 -0.000001145 -0.000001072 0.000000296 41 1 -0.000000781 -0.000000553 0.000000205 42 1 -0.000000645 0.000002224 -0.000000346 43 1 0.000000517 0.000002470 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002812 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000048 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 78 DE= -1.23D-11 DEPred=-1.87D-11 R= 6.57D-01 Trust test= 6.57D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00132 0.00237 0.00336 0.01049 0.01124 Eigenvalues --- 0.01312 0.01570 0.01597 0.01703 0.01800 Eigenvalues --- 0.01846 0.01892 0.01969 0.02056 0.02093 Eigenvalues --- 0.02115 0.02146 0.02155 0.02189 0.02198 Eigenvalues --- 0.02208 0.02221 0.02267 0.02396 0.02421 Eigenvalues --- 0.02509 0.02561 0.02576 0.02619 0.02747 Eigenvalues --- 0.03255 0.03392 0.04711 0.05377 0.05776 Eigenvalues --- 0.05887 0.06044 0.06587 0.07370 0.07555 Eigenvalues --- 0.08263 0.09127 0.09383 0.10381 0.12413 Eigenvalues --- 0.13142 0.14094 0.15811 0.15887 0.15996 Eigenvalues --- 0.16003 0.16007 0.16011 0.16078 0.16126 Eigenvalues --- 0.16644 0.17026 0.17827 0.20702 0.21585 Eigenvalues --- 0.21998 0.22223 0.22878 0.23109 0.23765 Eigenvalues --- 0.23823 0.24260 0.24400 0.24599 0.24981 Eigenvalues --- 0.25071 0.25574 0.26119 0.26773 0.28491 Eigenvalues --- 0.29451 0.29971 0.30976 0.31500 0.33035 Eigenvalues --- 0.33254 0.33612 0.34356 0.34666 0.35011 Eigenvalues --- 0.35123 0.35233 0.35284 0.35407 0.35416 Eigenvalues --- 0.35453 0.35565 0.35579 0.35737 0.35926 Eigenvalues --- 0.36074 0.36273 0.37328 0.40132 0.42287 Eigenvalues --- 0.42512 0.43844 0.45792 0.46082 0.46401 Eigenvalues --- 0.46959 0.47839 0.48337 0.48898 0.49642 Eigenvalues --- 0.50881 0.51117 0.52033 0.52981 0.54064 Eigenvalues --- 0.54938 0.55561 0.57032 0.59010 0.61058 Eigenvalues --- 0.64796 0.67950 1.29996 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.28539629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.32075529D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 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2.09585 A7 2.27656 -0.00000 0.00000 -0.00000 -0.00000 2.27656 A8 1.95004 0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 -0.00000 -0.00000 2.00036 A10 2.15819 0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 -0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90266 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87436 -0.00000 0.00000 -0.00000 -0.00000 1.87436 A20 1.91286 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97809 -0.00000 0.00000 -0.00000 -0.00000 1.97809 A22 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A24 2.11901 -0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 0.00000 0.00000 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3.13687 0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12777 0.00000 0.00000 0.00000 0.00000 3.12777 D100 -0.00893 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13537 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 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 0.000015 0.000004 NO Predicted change in Energy=-4.826271D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584634 5.330255 7.265213 2 9 0 -1.125413 7.963664 3.821209 3 9 0 3.877717 9.621052 3.833795 4 8 0 3.100388 5.639144 4.899514 5 1 0 3.273674 5.388920 3.970151 6 7 0 5.295552 7.402835 0.961019 7 7 0 4.412869 6.002100 2.487232 8 7 0 4.967166 7.072496 3.096491 9 7 0 2.037916 7.548860 8.475191 10 7 0 -0.336808 9.378615 15.477740 11 6 0 4.632021 6.248137 1.207807 12 6 0 5.484375 7.896144 2.171186 13 6 0 4.926707 7.188453 4.545415 14 6 0 3.519863 6.944320 5.056014 15 6 0 2.407641 8.020046 4.911258 16 6 0 1.048161 7.531979 4.566381 17 6 0 0.103985 8.391344 4.139979 18 6 0 0.340280 9.823160 4.264332 19 6 0 1.629391 10.191006 4.202189 20 6 0 2.656465 9.360464 4.347693 21 6 0 3.044774 7.597285 6.287412 22 6 0 2.261848 6.935265 7.351266 23 6 0 0.958176 5.544108 8.847039 24 6 0 1.299531 6.773126 9.341386 25 6 0 0.947520 7.316332 10.666805 26 6 0 0.338395 6.517509 11.643101 27 6 0 0.004369 7.043564 12.880754 28 6 0 0.282818 8.386621 13.160063 29 6 0 0.896349 9.193152 12.195965 30 6 0 1.224968 8.657229 10.959784 31 6 0 -0.060417 8.936579 14.444088 32 1 0 4.301017 5.570801 0.434176 33 1 0 5.970548 8.826983 2.424551 34 1 0 0.817721 6.479350 4.673702 35 1 0 -0.478035 10.458574 4.597183 36 1 0 3.667900 8.390610 6.688351 37 1 0 0.377304 4.763377 9.315543 38 1 0 0.129679 5.472134 11.442438 39 1 0 -0.466086 6.422492 13.634605 40 1 0 1.110283 10.232237 12.419987 41 1 0 1.700175 9.271574 10.204325 42 1 0 5.298543 8.173778 4.816165 43 1 0 5.571035 6.420329 4.982502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112765 0.000000 3 F 5.953470 5.270522 0.000000 4 O 2.826562 4.942017 4.194710 0.000000 5 H 3.703206 5.099359 4.277196 0.977934 0.000000 6 N 7.603247 7.051525 3.896611 4.841600 4.147134 7 N 5.592799 6.024931 3.898261 2.770099 1.967944 8 N 5.644038 6.199913 2.868040 2.964836 2.542759 9 N 2.567434 5.642541 5.405683 4.190624 5.146633 10 N 9.355573 11.768547 12.385574 11.734429 12.703458 11 C 6.842606 6.551409 4.340662 4.042954 3.195921 12 C 6.909477 6.812961 2.884602 4.268632 3.796004 13 C 4.692510 6.144394 2.743050 2.420989 2.510332 14 C 3.351250 4.913491 2.964250 1.379832 1.912845 15 C 3.667890 3.697818 2.425958 2.479664 2.925495 16 C 3.524073 2.337960 3.592672 2.811661 3.146602 17 C 4.618407 1.340128 3.980827 4.138833 4.369248 18 C 5.544358 2.408805 3.569267 5.052489 5.324832 19 C 5.745522 3.563025 2.348516 4.834206 5.081096 20 C 5.089531 4.065813 1.350353 3.788113 4.036910 21 C 2.868366 4.858688 3.287806 2.400765 3.209201 22 C 1.744156 4.999244 4.711379 2.897269 3.853169 23 C 1.714746 5.954373 7.090685 4.492333 5.400893 24 C 2.544337 6.145737 6.715004 4.925366 5.887566 25 C 3.990143 7.181802 7.783817 6.380396 7.346502 26 C 4.704103 8.088021 9.118336 7.340034 8.292390 27 C 6.080046 9.175966 10.173187 8.675132 9.634576 28 C 6.766487 9.453898 10.071067 9.150082 10.118592 29 C 6.301430 8.702626 8.888056 8.409933 9.369519 30 C 4.984773 7.547488 7.664578 7.025163 7.983358 31 C 8.200488 10.720370 11.338242 10.581241 11.550126 32 H 7.355248 6.829636 5.304821 4.624438 3.686683 33 H 7.409140 7.283450 2.645082 4.952331 4.634899 34 H 2.936751 2.589537 4.465345 2.442848 2.777720 35 H 6.137804 2.691805 4.500753 6.010277 6.337972 36 H 3.746803 5.601664 3.115526 3.330551 4.068681 37 H 2.445986 6.533582 8.117848 5.261508 6.111749 38 H 4.425633 8.115793 9.442074 7.187688 8.107200 39 H 6.779940 9.955535 11.187283 9.467586 10.414209 40 H 7.129244 9.169719 9.041843 9.034076 9.976859 41 H 4.917898 7.102024 6.741474 6.579982 7.511047 42 H 5.279827 6.503945 2.253531 3.356069 3.545598 43 H 4.721273 6.969426 3.798879 2.592534 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624842 6.143113 0.000000 10 N 15.695934 14.237753 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431142 12 C 1.320421 2.198957 1.342420 7.192994 14.599598 13 C 3.609695 2.430552 1.454119 4.890619 12.329523 14 C 4.486902 2.878173 2.439435 3.775236 11.375943 15 C 4.932075 3.737506 3.277560 3.613908 11.001284 16 C 5.572758 4.240831 4.210736 4.032208 11.152845 17 C 6.167276 5.196782 5.145751 4.821197 11.389198 18 C 6.428418 5.860424 5.508001 5.077967 11.242623 19 C 5.632034 5.313733 4.699831 5.040474 11.474492 20 C 4.718754 4.221952 3.484198 4.549808 11.525535 21 C 5.785696 4.342542 3.762044 2.408835 9.953409 22 C 7.089234 5.399678 5.043876 1.299943 8.874827 23 C 9.190049 7.252021 7.174731 2.307193 7.768309 24 C 9.305657 7.567482 7.248440 1.377413 6.864475 25 C 10.635560 8.980049 8.574769 2.458903 5.389583 26 C 11.809491 10.034786 9.735403 3.740014 4.831800 27 C 13.046293 11.337761 10.970961 4.878485 3.509017 28 C 13.225430 11.689850 11.177903 5.072498 2.596077 29 C 12.197632 10.807786 10.191622 4.225048 3.510715 30 C 10.868231 9.433799 8.851372 2.839466 4.834405 31 C 14.588760 13.099156 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584420 16.196224 33 H 2.150754 3.226493 2.129907 7.328673 14.507680 34 H 5.889635 4.234798 4.478539 4.133285 11.245706 35 H 7.476197 6.944998 6.585424 5.462178 10.934933 36 H 6.035501 4.889720 4.040665 2.560896 9.709130 37 H 10.047585 8.027830 8.066937 3.350035 7.731950 38 H 11.843732 9.940941 9.778408 4.093740 5.635767 39 H 13.956265 12.175585 11.874114 5.844509 3.486047 40 H 12.523175 11.289852 10.572941 4.860291 3.488925 41 H 10.092453 8.809183 8.125914 2.464085 5.654172 42 H 3.931476 3.305228 2.068794 4.940717 12.119324 43 H 4.148919 2.782559 2.084950 5.094643 12.401778 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617666 1.516418 0.000000 15 C 4.669377 4.121849 2.677888 1.554084 0.000000 16 C 5.076645 5.054658 3.893785 2.587352 1.485036 17 C 5.804661 5.750649 4.986980 3.821154 2.457552 18 C 6.367274 5.878466 5.296792 4.361677 2.818460 19 C 5.790365 4.924658 4.472741 3.852774 2.412782 20 C 4.842343 3.857264 3.148130 2.661752 1.475208 21 C 5.490168 4.794193 2.596800 1.472554 1.574314 22 C 6.620571 6.175856 3.877935 2.617416 2.674256 23 C 8.505919 8.401521 6.079233 4.784841 4.870481 24 C 8.805465 8.377700 6.027457 4.829450 4.733788 25 C 10.207313 9.648563 7.302171 6.183552 5.979422 26 C 11.287301 10.867333 8.478203 7.327593 7.201187 27 C 12.581954 12.060357 9.681337 8.578759 8.381056 28 C 12.897485 12.167669 9.859689 8.845015 8.525962 29 C 11.973637 11.100829 8.876572 7.932148 7.531742 30 C 10.607205 9.795981 7.550120 6.561638 6.195916 31 C 14.298456 13.507455 11.221011 10.243214 9.889701 32 H 1.080210 3.134448 4.462126 4.884480 5.443155 33 H 3.150011 1.080287 2.876186 4.058926 4.419182 34 H 5.158951 5.481565 4.171696 2.768380 2.226661 35 H 7.438301 6.928336 6.317246 5.342630 3.791067 36 H 5.962892 4.893757 2.760788 2.185908 2.209894 37 H 9.275911 9.324068 7.023687 5.725013 5.841736 38 H 11.208075 10.977463 8.574739 7.378827 7.371382 39 H 13.433035 12.999601 10.596334 9.473770 9.322407 40 H 12.409217 11.385426 9.264912 8.416922 7.934603 41 H 9.933490 8.985727 6.839091 5.935695 5.484832 42 H 4.143982 2.665994 1.087397 2.175500 2.896549 43 H 3.893548 3.176324 1.093718 2.118319 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726961 4.044955 3.616470 2.649924 22 C 3.095915 4.133873 4.643439 4.573460 3.880562 23 C 4.720568 5.567119 6.300261 6.604455 6.139452 24 C 4.841458 5.576970 5.999945 6.180781 5.785547 25 C 6.105064 6.668333 6.902506 7.107739 6.857853 26 C 7.184211 7.737121 8.085392 8.398120 8.165710 27 C 8.393858 8.844636 9.059896 9.373611 9.231185 28 C 8.669921 9.021858 9.011158 9.236480 9.178259 29 C 7.809808 8.134473 7.976022 8.089099 8.044960 30 C 6.494078 6.916433 6.853550 6.941262 6.801726 31 C 10.038473 10.319834 10.226144 10.455886 10.464145 32 H 5.612701 6.269252 6.959892 6.533131 5.690493 33 H 5.522170 6.127727 6.006420 4.885304 3.868620 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381289 4.359028 3.684826 2.728058 37 H 5.538027 6.326398 7.149651 7.561300 7.141941 38 H 7.236486 7.864373 8.396486 8.771436 8.475799 39 H 9.260486 9.713357 10.000840 10.371268 10.228820 40 H 8.305081 8.541666 8.202131 8.234281 8.265144 41 H 5.936137 6.332371 6.118584 6.072561 5.934857 42 H 4.305815 5.242900 5.254460 4.231885 2.933985 43 H 4.676035 5.872255 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097032 4.721656 3.024831 2.507392 1.400824 27 C 7.281677 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486410 5.516679 4.953247 3.764001 2.421446 30 C 5.125059 4.130579 3.771789 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320218 7.339353 9.052710 9.475911 10.908690 33 H 4.999401 6.450239 8.783479 8.595309 9.769730 34 H 2.968771 3.076152 4.279152 4.701671 6.052658 35 H 4.842936 5.244582 6.654018 6.264960 6.981848 36 H 1.085542 2.129428 4.483872 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944255 38 H 6.291926 4.839895 2.725378 2.734146 2.161375 39 H 8.227242 6.869127 5.071575 4.655328 3.406622 40 H 6.949367 6.155327 5.896410 4.634549 3.406265 41 H 4.466922 3.730115 4.035690 2.673466 2.145541 42 H 2.752524 4.145138 6.480887 6.199318 7.341431 43 H 3.077338 4.102063 6.081190 6.113107 7.381803 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926383 13.249435 13.639023 12.769216 11.391951 33 H 11.047013 12.169966 12.157113 11.016448 9.767269 34 H 6.985966 8.266534 8.714478 7.997209 6.665120 35 H 8.114401 8.972879 8.842782 7.825069 6.828451 36 H 6.256489 7.319962 7.303550 6.217667 4.927894 37 H 2.914793 4.248419 5.283669 5.309346 4.310934 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599614 9.713046 9.737733 8.653317 7.387273 43 H 8.470746 9.682901 9.934991 9.031904 7.721394 31 32 33 34 35 31 C 0.000000 32 H 15.054176 0.000000 33 H 13.448191 4.165531 0.000000 34 H 10.112840 5.561690 6.092757 0.000000 35 H 9.972583 8.003767 6.997617 4.185578 0.000000 36 H 8.622638 6.889620 4.865450 3.979352 5.083132 37 H 6.626401 9.743004 9.761303 4.968422 7.445118 38 H 4.587856 11.772494 11.255801 6.877766 8.490666 39 H 2.672164 14.060654 13.148276 9.052579 9.897732 40 H 2.673248 13.250262 11.202931 8.612472 7.985627 41 H 4.602988 10.766425 8.885867 6.258037 6.131362 42 H 11.045236 5.193493 2.568674 4.792614 6.215875 43 H 11.294529 4.798115 3.534786 4.763699 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605895 2.255512 0.000000 39 H 8.319482 4.703007 2.462461 0.000000 40 H 6.540997 6.331135 4.957396 4.298186 0.000000 41 H 4.124331 4.781607 4.293615 4.957497 2.485961 42 H 2.492207 7.489582 8.827431 10.680021 8.921709 43 H 3.227050 6.963876 8.499306 10.550153 9.473391 41 42 43 41 H 0.000000 42 H 6.571581 0.000000 43 H 7.097929 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256894 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7051841403 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000028 -0.000019 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 919 280. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2927. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3244 242. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001501 -0.000000481 -0.000000078 2 9 -0.000000420 -0.000001943 0.000000462 3 9 -0.000001486 0.000001392 -0.000000163 4 8 0.000001081 0.000000774 -0.000000256 5 1 0.000001148 0.000000961 -0.000000267 6 7 -0.000000594 0.000002496 -0.000000395 7 7 0.000000590 0.000001774 -0.000000362 8 7 -0.000000119 0.000002160 -0.000000282 9 7 0.000000218 -0.000000131 0.000000185 10 7 -0.000000205 -0.000002260 0.000000452 11 6 0.000000257 0.000002088 -0.000000430 12 6 -0.000000772 0.000002532 -0.000000405 13 6 0.000000035 0.000001998 -0.000000400 14 6 0.000000218 0.000000843 -0.000000309 15 6 -0.000000352 0.000000221 0.000000199 16 6 -0.000000378 -0.000000600 0.000000076 17 6 -0.000001019 -0.000001102 0.000000192 18 6 -0.000001601 -0.000000908 0.000000415 19 6 -0.000002300 -0.000000458 0.000000320 20 6 -0.000001737 0.000000814 0.000000007 21 6 -0.000000103 0.000000666 -0.000000216 22 6 0.000000406 -0.000000055 -0.000000050 23 6 0.000001598 -0.000000891 -0.000000044 24 6 0.000000842 -0.000000785 0.000000028 25 6 0.000000634 -0.000001080 0.000000083 26 6 0.000001280 -0.000001551 0.000000165 27 6 0.000001093 -0.000001819 0.000000253 28 6 0.000000184 -0.000001687 0.000000298 29 6 -0.000000513 -0.000001221 0.000000270 30 6 -0.000000280 -0.000000886 0.000000209 31 6 -0.000000020 -0.000002036 0.000000236 32 1 0.000000616 0.000001866 -0.000000354 33 1 -0.000001356 0.000002879 -0.000000337 34 1 0.000000481 -0.000000835 0.000000095 35 1 -0.000002153 -0.000001680 0.000000477 36 1 -0.000000503 0.000001088 -0.000000058 37 1 0.000002176 -0.000001336 -0.000000012 38 1 0.000001980 -0.000001679 0.000000105 39 1 0.000001613 -0.000002224 0.000000224 40 1 -0.000001173 -0.000001085 0.000000280 41 1 -0.000000784 -0.000000519 0.000000143 42 1 -0.000000643 0.000002288 -0.000000303 43 1 0.000000561 0.000002415 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002879 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000300 RMS 0.000000060 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 79 DE= 1.27D-11 DEPred=-4.83D-12 R=-2.64D+00 Trust test=-2.64D+00 RLast= 6.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00074 0.00234 0.00346 0.01037 0.01148 Eigenvalues --- 0.01323 0.01569 0.01599 0.01717 0.01801 Eigenvalues --- 0.01847 0.01893 0.01969 0.02059 0.02093 Eigenvalues --- 0.02115 0.02146 0.02155 0.02188 0.02198 Eigenvalues --- 0.02208 0.02223 0.02268 0.02400 0.02425 Eigenvalues --- 0.02509 0.02560 0.02583 0.02619 0.02744 Eigenvalues --- 0.03253 0.03440 0.04696 0.05421 0.05798 Eigenvalues --- 0.05887 0.06135 0.06600 0.07392 0.07635 Eigenvalues --- 0.08317 0.09150 0.09463 0.10620 0.12489 Eigenvalues --- 0.13183 0.14243 0.15822 0.15899 0.15997 Eigenvalues --- 0.16003 0.16007 0.16011 0.16084 0.16137 Eigenvalues --- 0.16657 0.17223 0.17839 0.20698 0.21728 Eigenvalues --- 0.22002 0.22220 0.22898 0.23141 0.23769 Eigenvalues --- 0.23853 0.24266 0.24404 0.24642 0.24980 Eigenvalues --- 0.25066 0.25609 0.26153 0.26900 0.28520 Eigenvalues --- 0.29670 0.30027 0.31085 0.31623 0.33072 Eigenvalues --- 0.33253 0.33620 0.34374 0.34687 0.35008 Eigenvalues --- 0.35129 0.35234 0.35285 0.35407 0.35415 Eigenvalues --- 0.35451 0.35570 0.35590 0.35738 0.35926 Eigenvalues --- 0.36076 0.36283 0.37281 0.40287 0.42271 Eigenvalues --- 0.42512 0.44341 0.45795 0.46199 0.46425 Eigenvalues --- 0.46998 0.47856 0.48414 0.49203 0.49726 Eigenvalues --- 0.50925 0.51286 0.52100 0.53028 0.54264 Eigenvalues --- 0.54985 0.55559 0.57046 0.59023 0.61033 Eigenvalues --- 0.64807 0.67950 1.30007 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-6.52048704D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.19430 0.80570 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 -0.00000 2.49665 R11 2.53681 0.00000 -0.00000 0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R15 2.18770 0.00000 -0.00000 0.00000 -0.00000 2.18770 R16 2.04130 -0.00000 0.00000 -0.00000 0.00000 2.04130 R17 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 0.00000 -0.00000 0.00000 -0.00000 2.86561 R19 2.05488 0.00000 -0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 0.00000 0.00000 -0.00000 0.00000 2.06683 R21 2.93679 0.00000 -0.00000 -0.00000 -0.00000 2.93679 R22 2.78272 0.00000 -0.00000 0.00000 0.00000 2.78272 R23 2.80631 0.00000 -0.00000 0.00000 -0.00000 2.80631 R24 2.78774 0.00000 -0.00000 0.00000 -0.00000 2.78774 R25 2.97502 -0.00000 0.00000 -0.00000 0.00000 2.97502 R26 2.54363 0.00000 -0.00000 0.00000 -0.00000 2.54363 R27 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 R28 2.75239 -0.00000 -0.00000 0.00000 -0.00000 2.75239 R29 2.53602 -0.00000 0.00000 -0.00000 0.00000 2.53602 R30 2.05640 -0.00000 0.00000 -0.00000 0.00000 2.05640 R31 2.51117 -0.00000 0.00000 -0.00000 0.00000 2.51117 R32 2.79208 0.00000 -0.00000 0.00000 -0.00000 2.79208 R33 2.05138 0.00000 0.00000 -0.00000 0.00000 2.05138 R34 2.58512 -0.00000 -0.00000 -0.00000 -0.00000 2.58512 R35 2.04095 -0.00000 0.00000 -0.00000 0.00000 2.04095 R36 2.78741 -0.00000 -0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 0.00000 -0.00000 0.00000 -0.00000 2.64717 R38 2.64617 0.00000 -0.00000 0.00000 -0.00000 2.64617 R39 2.61854 0.00000 0.00000 -0.00000 0.00000 2.61854 R40 2.04984 -0.00000 0.00000 -0.00000 0.00000 2.04984 R41 2.64518 -0.00000 -0.00000 0.00000 -0.00000 2.64518 R42 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 -0.00000 0.00000 -0.00000 0.00000 2.71818 R45 2.62076 -0.00000 0.00000 -0.00000 0.00000 2.62076 R46 2.04898 -0.00000 -0.00000 0.00000 -0.00000 2.04898 R47 2.04751 0.00000 0.00000 -0.00000 0.00000 2.04751 A1 1.55237 -0.00000 -0.00000 0.00000 -0.00000 1.55237 A2 1.87124 -0.00000 0.00000 -0.00000 0.00000 1.87124 A3 1.79422 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0.01829 D91 0.00747 -0.00000 0.00000 -0.00000 0.00000 0.00747 D92 -3.12402 0.00000 0.00000 -0.00000 0.00000 -3.12401 D93 3.13493 -0.00000 -0.00000 0.00000 -0.00000 3.13493 D94 -0.00541 0.00000 -0.00000 0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14053 D99 3.12777 -0.00000 -0.00000 0.00000 -0.00000 3.12777 D100 -0.00892 -0.00000 -0.00000 0.00000 -0.00000 -0.00893 D101 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 -0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 -0.00000 0.00000 -0.00000 3.13537 D104 -0.00335 -0.00000 -0.00000 0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 -0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 -0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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 0.000013 0.000004 NO Predicted change in Energy=-2.089628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584622 5.330260 7.265209 2 9 0 -1.125411 7.963676 3.821203 3 9 0 3.877723 9.621052 3.833799 4 8 0 3.100383 5.639144 4.899513 5 1 0 3.273671 5.388919 3.970151 6 7 0 5.295553 7.402832 0.961021 7 7 0 4.412872 6.002094 2.487233 8 7 0 4.967167 7.072492 3.096493 9 7 0 2.037915 7.548859 8.475191 10 7 0 -0.336804 9.378611 15.477743 11 6 0 4.632025 6.248132 1.207808 12 6 0 5.484375 7.896140 2.171188 13 6 0 4.926706 7.188448 4.545416 14 6 0 3.519861 6.944319 5.056014 15 6 0 2.407641 8.020047 4.911257 16 6 0 1.048162 7.531985 4.566377 17 6 0 0.103988 8.391353 4.139975 18 6 0 0.340287 9.823168 4.264331 19 6 0 1.629399 10.191011 4.202190 20 6 0 2.656470 9.360465 4.347694 21 6 0 3.044772 7.597284 6.287412 22 6 0 2.261843 6.935266 7.351265 23 6 0 0.958165 5.544112 8.847035 24 6 0 1.299527 6.773127 9.341385 25 6 0 0.947519 7.316332 10.666805 26 6 0 0.338416 6.517501 11.643109 27 6 0 0.004392 7.043556 12.880763 28 6 0 0.282820 8.386619 13.160064 29 6 0 0.896328 9.193157 12.195958 30 6 0 1.224946 8.657235 10.959776 31 6 0 -0.060414 8.936576 14.444091 32 1 0 4.301022 5.570795 0.434177 33 1 0 5.970546 8.826980 2.424553 34 1 0 0.817719 6.479356 4.673696 35 1 0 -0.478027 10.458583 4.597183 36 1 0 3.667899 8.390608 6.688352 37 1 0 0.377287 4.763384 9.315537 38 1 0 0.129720 5.472121 11.442452 39 1 0 -0.466044 6.422478 13.634622 40 1 0 1.110247 10.232247 12.419974 41 1 0 1.700136 9.271585 10.204311 42 1 0 5.298545 8.173772 4.816167 43 1 0 5.571031 6.420322 4.982504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112762 0.000000 3 F 5.953468 5.270523 0.000000 4 O 2.826563 4.942018 4.194711 0.000000 5 H 3.703206 5.099361 4.277198 0.977934 0.000000 6 N 7.603246 7.051522 3.896613 4.841599 4.147133 7 N 5.592800 6.024936 3.898266 2.770101 1.967945 8 N 5.644039 6.199912 2.868042 2.964835 2.542759 9 N 2.567434 5.642545 5.405682 4.190624 5.146633 10 N 9.355573 11.768554 12.385574 11.734428 12.703458 11 C 6.842606 6.551411 4.340667 4.042954 3.195921 12 C 6.909476 6.812956 2.884601 4.268631 3.796003 13 C 4.692512 6.144395 2.743050 2.420989 2.510331 14 C 3.351250 4.913491 2.964249 1.379832 1.912845 15 C 3.667889 3.697817 2.425958 2.479663 2.925496 16 C 3.524071 2.337960 3.592672 2.811661 3.146603 17 C 4.618404 1.340128 3.980827 4.138833 4.369250 18 C 5.544354 2.408805 3.569267 5.052489 5.324833 19 C 5.745519 3.563025 2.348516 4.834206 5.081098 20 C 5.089529 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858688 3.287805 2.400764 3.209201 22 C 1.744156 4.999245 4.711377 2.897269 3.853170 23 C 1.714746 5.954374 7.090684 4.492333 5.400894 24 C 2.544337 6.145741 6.715003 4.925365 5.887566 25 C 3.990143 7.181808 7.783816 6.380395 7.346501 26 C 4.704103 8.088042 9.118335 7.340031 8.292388 27 C 6.080046 9.175986 10.173187 8.675130 9.634574 28 C 6.766486 9.453905 10.071066 9.150081 10.118592 29 C 6.301430 8.702619 8.888055 8.409933 9.369520 30 C 4.984773 7.547479 7.664576 7.025164 7.983359 31 C 8.200488 10.720378 11.338241 10.581240 11.550126 32 H 7.355248 6.829641 5.304828 4.624438 3.686684 33 H 7.409139 7.283442 2.645076 4.952329 4.634898 34 H 2.936750 2.589537 4.465345 2.442848 2.777721 35 H 6.137800 2.691805 4.500753 6.010276 6.337973 36 H 3.746804 5.601663 3.115524 3.330551 4.068681 37 H 2.445986 6.533581 8.117847 5.261508 6.111750 38 H 4.425633 8.115827 9.442074 7.187683 8.107197 39 H 6.779940 9.955563 11.187283 9.467583 10.414207 40 H 7.129244 9.169703 9.041841 9.034078 9.976861 41 H 4.917897 7.102000 6.741471 6.579985 7.511049 42 H 5.279829 6.503945 2.253531 3.356069 3.545598 43 H 4.721275 6.969426 3.798880 2.592534 2.714132 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624843 6.143113 0.000000 10 N 15.695934 14.237754 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431144 12 C 1.320421 2.198957 1.342420 7.192993 14.599597 13 C 3.609695 2.430551 1.454119 4.890618 12.329522 14 C 4.486901 2.878175 2.439435 3.775236 11.375943 15 C 4.932073 3.737509 3.277560 3.613910 11.001286 16 C 5.572755 4.240835 4.210735 4.032211 11.152850 17 C 6.167274 5.196787 5.145751 4.821200 11.389204 18 C 6.428417 5.860430 5.508002 5.077969 11.242628 19 C 5.632033 5.313739 4.699832 5.040475 11.474495 20 C 4.718754 4.221957 3.484199 4.549809 11.525537 21 C 5.785695 4.342544 3.762044 2.408834 9.953409 22 C 7.089233 5.399680 5.043876 1.299943 8.874827 23 C 9.190048 7.252023 7.174731 2.307193 7.768308 24 C 9.305656 7.567483 7.248439 1.377413 6.864475 25 C 10.635559 8.980050 8.574768 2.458903 5.389583 26 C 11.809488 10.034785 9.735399 3.740013 4.831800 27 C 13.046291 11.337760 10.970958 4.878484 3.509017 28 C 13.225429 11.689851 11.177902 5.072498 2.596077 29 C 12.197633 10.807789 10.191625 4.225049 3.510715 30 C 10.868232 9.433803 8.851375 2.839468 4.834405 31 C 14.588760 13.099157 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196227 33 H 2.150754 3.226493 2.129907 7.328670 14.507678 34 H 5.889631 4.234800 4.478537 4.133290 11.245712 35 H 7.476196 6.945004 6.585425 5.462180 10.934938 36 H 6.035501 4.889722 4.040665 2.560895 9.709129 37 H 10.047584 8.027832 8.066937 3.350035 7.731948 38 H 11.843727 9.940936 9.778400 4.093738 5.635768 39 H 13.956262 12.175583 11.874108 5.844507 3.486047 40 H 12.523178 11.289857 10.572946 4.860293 3.488925 41 H 10.092456 8.809188 8.125920 2.464089 5.654172 42 H 3.931476 3.305228 2.068794 4.940717 12.119323 43 H 4.148920 2.782557 2.084950 5.094642 12.401775 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617665 1.516418 0.000000 15 C 4.669379 4.121846 2.677888 1.554084 0.000000 16 C 5.076646 5.054654 3.893785 2.587352 1.485036 17 C 5.804663 5.750645 4.986980 3.821155 2.457552 18 C 6.367278 5.878463 5.296791 4.361677 2.818459 19 C 5.790369 4.924656 4.472742 3.852774 2.412783 20 C 4.842347 3.857262 3.148130 2.661752 1.475208 21 C 5.490169 4.794192 2.596801 1.472554 1.574315 22 C 6.620572 6.175855 3.877935 2.617416 2.674256 23 C 8.505920 8.401520 6.079234 4.784841 4.870481 24 C 8.805466 8.377698 6.027457 4.829450 4.733789 25 C 10.207314 9.648562 7.302170 6.183552 5.979424 26 C 11.287300 10.867328 8.478196 7.327591 7.201192 27 C 12.581954 12.060353 9.681331 8.578757 8.381061 28 C 12.897486 12.167668 9.859688 8.845015 8.525964 29 C 11.973640 11.100831 8.876576 7.932150 7.531742 30 C 10.607207 9.795983 7.550124 6.561640 6.195915 31 C 14.298457 13.507454 11.221010 10.243214 9.889704 32 H 1.080210 3.134448 4.462126 4.884481 5.443158 33 H 3.150011 1.080287 2.876187 4.058923 4.419177 34 H 5.158951 5.481560 4.171696 2.768380 2.226661 35 H 7.438305 6.928333 6.317246 5.342629 3.791066 36 H 5.962893 4.893756 2.760789 2.185908 2.209893 37 H 9.275911 9.324067 7.023689 5.725014 5.841736 38 H 11.208072 10.977456 8.574728 7.378822 7.371388 39 H 13.433034 12.999595 10.596326 9.473767 9.322413 40 H 12.409221 11.385430 9.264920 8.416925 7.934601 41 H 9.933494 8.985731 6.839101 5.935699 5.484827 42 H 4.143983 2.665994 1.087397 2.175500 2.896549 43 H 3.893547 3.176326 1.093718 2.118319 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359983 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726961 4.044954 3.616469 2.649923 22 C 3.095916 4.133874 4.643438 4.573460 3.880562 23 C 4.720569 5.567119 6.300259 6.604454 6.139451 24 C 4.841461 5.576973 5.999947 6.180782 5.785547 25 C 6.105069 6.668338 6.902509 7.107741 6.857854 26 C 7.184223 7.737138 8.085407 8.398130 8.165715 27 C 8.393869 8.844652 9.059910 9.373620 9.231190 28 C 8.669926 9.021863 9.011162 9.236483 9.178260 29 C 7.809806 8.134468 7.976015 8.089094 8.044958 30 C 6.494074 6.916425 6.853540 6.941255 6.801722 31 C 10.038478 10.319840 10.226148 10.455889 10.464147 32 H 5.612703 6.269257 6.959898 6.533137 5.690498 33 H 5.522163 6.127719 6.006412 4.885297 3.868614 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478941 4.381288 4.359026 3.684824 2.728056 37 H 5.538027 6.326397 7.149648 7.561298 7.141939 38 H 7.236504 7.864398 8.396509 8.771451 8.475806 39 H 9.260502 9.713379 10.000860 10.371282 10.228826 40 H 8.305075 8.541653 8.202116 8.234270 8.265139 41 H 5.936125 6.332351 6.118561 6.072545 5.934849 42 H 4.305815 5.242900 5.254461 4.231885 2.933985 43 H 4.676035 5.872255 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097030 4.721655 3.024831 2.507392 1.400824 27 C 7.281676 5.973539 4.407831 3.778585 2.421881 28 C 7.448810 6.305958 5.209429 4.268414 2.793507 29 C 6.486412 5.516680 4.953246 3.764001 2.421446 30 C 5.125061 4.130580 3.771787 2.484877 1.400292 31 C 8.829908 7.726985 6.623695 5.706799 4.231903 32 H 6.320220 7.339355 9.052711 9.475912 10.908692 33 H 4.999399 6.450236 8.783476 8.595306 9.769727 34 H 2.968772 3.076154 4.279155 4.701676 6.052664 35 H 4.842935 5.244580 6.654015 6.264961 6.981851 36 H 1.085542 2.129428 4.483872 3.906918 4.937876 37 H 4.931126 3.482383 1.080023 2.211394 2.944255 38 H 6.291922 4.839893 2.725380 2.734145 2.161374 39 H 8.227240 6.869126 5.071576 4.655328 3.406622 40 H 6.949369 6.155329 5.896408 4.634549 3.406265 41 H 4.466925 3.730117 4.035688 2.673466 2.145541 42 H 2.752525 4.145138 6.480887 6.199318 7.341430 43 H 3.077339 4.102063 6.081190 6.113106 7.381801 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249436 13.639025 12.769219 11.391953 33 H 11.047006 12.169960 12.157111 11.016448 9.767270 34 H 6.985980 8.266546 8.714483 7.997208 6.665118 35 H 8.114418 8.972895 8.842786 7.825059 6.828439 36 H 6.256485 7.319959 7.303550 6.217670 4.927898 37 H 2.914795 4.248420 5.283668 5.309343 4.310930 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599607 9.713040 9.737732 8.653322 7.387278 43 H 8.470736 9.682892 9.934988 9.031910 7.721400 31 32 33 34 35 31 C 0.000000 32 H 15.054178 0.000000 33 H 13.448188 4.165531 0.000000 34 H 10.112846 5.561691 6.092751 0.000000 35 H 9.972588 8.003774 6.997609 4.185577 0.000000 36 H 8.622638 6.889622 4.865448 3.979353 5.083130 37 H 6.626399 9.743006 9.761302 4.968424 7.445114 38 H 4.587856 11.772494 11.255791 6.877785 8.490693 39 H 2.672164 14.060655 13.148268 9.052595 9.897757 40 H 2.673248 13.250265 11.202934 8.612467 7.985607 41 H 4.602988 10.766428 8.885871 6.258028 6.131333 42 H 11.045235 5.193493 2.568674 4.792614 6.215875 43 H 11.294526 4.798113 3.534788 4.763699 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605887 2.255519 0.000000 39 H 8.319476 4.703009 2.462462 0.000000 40 H 6.541003 6.331131 4.957396 4.298186 0.000000 41 H 4.124340 4.781603 4.293615 4.957498 2.485962 42 H 2.492208 7.489583 8.827419 10.680012 8.921718 43 H 3.227051 6.963878 8.499288 10.550139 9.473401 41 42 43 41 H 0.000000 42 H 6.571593 0.000000 43 H 7.097943 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050873298 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000022 0.000016 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2323 1561. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2743 1299. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001607 -0.000000404 -0.000000072 2 9 -0.000000609 -0.000001963 0.000000412 3 9 -0.000001775 0.000001391 -0.000000086 4 8 0.000001164 0.000000812 -0.000000326 5 1 0.000001121 0.000000964 -0.000000212 6 7 -0.000000522 0.000002470 -0.000000336 7 7 0.000000504 0.000001841 -0.000000344 8 7 -0.000000057 0.000002097 -0.000000358 9 7 0.000000187 -0.000000148 -0.000000052 10 7 -0.000000192 -0.000002250 0.000000454 11 6 0.000000228 0.000002101 -0.000000439 12 6 -0.000000781 0.000002582 -0.000000403 13 6 0.000000051 0.000002038 -0.000000333 14 6 0.000000079 0.000000768 -0.000000212 15 6 -0.000000527 0.000000540 0.000000120 16 6 -0.000000140 -0.000000598 0.000000157 17 6 -0.000000824 -0.000001381 0.000000306 18 6 -0.000001900 -0.000000850 0.000000349 19 6 -0.000001985 -0.000000266 0.000000282 20 6 -0.000001442 0.000000416 0.000000026 21 6 -0.000000084 0.000000689 -0.000000269 22 6 0.000000461 -0.000000004 -0.000000034 23 6 0.000001585 -0.000000990 -0.000000016 24 6 0.000000840 -0.000000719 0.000000091 25 6 0.000000638 -0.000001074 0.000000083 26 6 0.000001202 -0.000001549 0.000000179 27 6 0.000001014 -0.000001911 0.000000175 28 6 0.000000204 -0.000001627 0.000000332 29 6 -0.000000415 -0.000001229 0.000000232 30 6 -0.000000199 -0.000000867 0.000000227 31 6 -0.000000066 -0.000002035 0.000000275 32 1 0.000000595 0.000001859 -0.000000348 33 1 -0.000001337 0.000002844 -0.000000341 34 1 0.000000466 -0.000000690 0.000000086 35 1 -0.000002210 -0.000001632 0.000000472 36 1 -0.000000567 0.000000974 -0.000000080 37 1 0.000002175 -0.000001367 0.000000011 38 1 0.000001904 -0.000001652 0.000000076 39 1 0.000001536 -0.000002202 0.000000213 40 1 -0.000001110 -0.000001098 0.000000315 41 1 -0.000000724 -0.000000554 0.000000183 42 1 -0.000000661 0.000002232 -0.000000325 43 1 0.000000563 0.000002439 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002844 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 0.000000233 RMS 0.000000047 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 80 DE= 2.50D-11 DEPred=-2.09D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00156 0.00229 0.00306 0.01050 0.01113 Eigenvalues --- 0.01298 0.01580 0.01595 0.01695 0.01800 Eigenvalues --- 0.01847 0.01891 0.01968 0.02054 0.02092 Eigenvalues --- 0.02114 0.02146 0.02155 0.02189 0.02198 Eigenvalues --- 0.02208 0.02222 0.02272 0.02401 0.02426 Eigenvalues --- 0.02508 0.02558 0.02582 0.02617 0.02739 Eigenvalues --- 0.03259 0.03398 0.04727 0.05385 0.05778 Eigenvalues --- 0.05890 0.06032 0.06597 0.07398 0.07535 Eigenvalues --- 0.08286 0.09099 0.09423 0.10161 0.12357 Eigenvalues --- 0.13124 0.13996 0.15810 0.15888 0.15994 Eigenvalues --- 0.16004 0.16006 0.16012 0.16084 0.16135 Eigenvalues --- 0.16668 0.17068 0.17825 0.20705 0.21545 Eigenvalues --- 0.21996 0.22212 0.22883 0.23151 0.23763 Eigenvalues --- 0.23836 0.24264 0.24401 0.24623 0.24975 Eigenvalues --- 0.25063 0.25535 0.26108 0.26830 0.28511 Eigenvalues --- 0.29539 0.29999 0.31020 0.31456 0.33032 Eigenvalues --- 0.33238 0.33573 0.34369 0.34675 0.35013 Eigenvalues --- 0.35127 0.35234 0.35281 0.35407 0.35414 Eigenvalues --- 0.35450 0.35570 0.35580 0.35737 0.35925 Eigenvalues --- 0.36063 0.36280 0.37320 0.40245 0.42306 Eigenvalues --- 0.42513 0.43880 0.45791 0.46143 0.46393 Eigenvalues --- 0.47003 0.47854 0.48345 0.48996 0.49755 Eigenvalues --- 0.50894 0.51144 0.52060 0.52986 0.54171 Eigenvalues --- 0.54914 0.55536 0.57069 0.59021 0.60983 Eigenvalues --- 0.64817 0.67912 1.30023 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-6.30528194D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48352 0.51648 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 -0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 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-0.00000 -0.00000 -0.00131 D109 0.00089 -0.00000 -0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.111439D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584626 5.330257 7.265210 2 9 0 -1.125414 7.963670 3.821210 3 9 0 3.877717 9.621052 3.833793 4 8 0 3.100386 5.639143 4.899512 5 1 0 3.273674 5.388919 3.970150 6 7 0 5.295555 7.402833 0.961020 7 7 0 4.412874 6.002096 2.487232 8 7 0 4.967168 7.072494 3.096492 9 7 0 2.037916 7.548859 8.475191 10 7 0 -0.336804 9.378614 15.477741 11 6 0 4.632027 6.248132 1.207808 12 6 0 5.484376 7.896142 2.171187 13 6 0 4.926707 7.188452 4.545415 14 6 0 3.519862 6.944319 5.056013 15 6 0 2.407641 8.020046 4.911257 16 6 0 1.048161 7.531982 4.566379 17 6 0 0.103985 8.391349 4.139980 18 6 0 0.340282 9.823164 4.264337 19 6 0 1.629393 10.191008 4.202193 20 6 0 2.656466 9.360464 4.347693 21 6 0 3.044772 7.597284 6.287412 22 6 0 2.261845 6.935265 7.351265 23 6 0 0.958169 5.544110 8.847036 24 6 0 1.299528 6.773126 9.341384 25 6 0 0.947520 7.316332 10.666804 26 6 0 0.338404 6.517506 11.643104 27 6 0 0.004380 7.043561 12.880758 28 6 0 0.282819 8.386620 13.160063 29 6 0 0.896340 9.193155 12.195961 30 6 0 1.224958 8.657231 10.959780 31 6 0 -0.060414 8.936578 14.444089 32 1 0 4.301026 5.570794 0.434177 33 1 0 5.970546 8.826983 2.424551 34 1 0 0.817720 6.479352 4.673698 35 1 0 -0.478032 10.458578 4.597191 36 1 0 3.667899 8.390608 6.688351 37 1 0 0.377293 4.763381 9.315538 38 1 0 0.129696 5.472128 11.442444 39 1 0 -0.466067 6.422486 13.634612 40 1 0 1.110268 10.232242 12.419980 41 1 0 1.700157 9.271579 10.204317 42 1 0 5.298542 8.173777 4.816165 43 1 0 5.571034 6.420328 4.982504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112760 0.000000 3 F 5.953470 5.270521 0.000000 4 O 2.826564 4.942019 4.194711 0.000000 5 H 3.703208 5.099363 4.277197 0.977934 0.000000 6 N 7.603247 7.051529 3.896612 4.841599 4.147133 7 N 5.592801 6.024941 3.898264 2.770100 1.967945 8 N 5.644040 6.199916 2.868042 2.964835 2.542759 9 N 2.567434 5.642540 5.405685 4.190625 5.146633 10 N 9.355573 11.768546 12.385576 11.734430 12.703459 11 C 6.842607 6.551418 4.340665 4.042954 3.195920 12 C 6.909478 6.812962 2.884601 4.268631 3.796003 13 C 4.692512 6.144396 2.743051 2.420989 2.510331 14 C 3.351251 4.913491 2.964251 1.379832 1.912845 15 C 3.667889 3.697818 2.425959 2.479664 2.925496 16 C 3.524070 2.337960 3.592671 2.811662 3.146604 17 C 4.618402 1.340128 3.980826 4.138834 4.369251 18 C 5.544352 2.408805 3.569267 5.052490 5.324835 19 C 5.745517 3.563024 2.348516 4.834206 5.081098 20 C 5.089530 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858687 3.287808 2.400765 3.209201 22 C 1.744156 4.999243 4.711380 2.897270 3.853170 23 C 1.714746 5.954369 7.090686 4.492334 5.400895 24 C 2.544337 6.145735 6.715006 4.925366 5.887567 25 C 3.990143 7.181800 7.783819 6.380396 7.346503 26 C 4.704103 8.088027 9.118338 7.340034 8.292391 27 C 6.080046 9.175971 10.173190 8.675133 9.634576 28 C 6.766487 9.453897 10.071069 9.150082 10.118593 29 C 6.301430 8.702619 8.888058 8.409934 9.369520 30 C 4.984773 7.547480 7.664579 7.025164 7.983359 31 C 8.200488 10.720369 11.338243 10.581242 11.550127 32 H 7.355249 6.829648 5.304825 4.624438 3.686683 33 H 7.409140 7.283448 2.645078 4.952330 4.634897 34 H 2.936750 2.589537 4.465345 2.442849 2.777722 35 H 6.137797 2.691805 4.500753 6.010277 6.337975 36 H 3.746804 5.601662 3.115529 3.330551 4.068681 37 H 2.445986 6.533576 8.117849 5.261510 6.111751 38 H 4.425633 8.115804 9.442076 7.187687 8.107200 39 H 6.779940 9.955543 11.187285 9.467586 10.414210 40 H 7.129244 9.169707 9.041844 9.034078 9.976860 41 H 4.917897 7.102009 6.741475 6.579984 7.511048 42 H 5.279829 6.503944 2.253532 3.356070 3.545598 43 H 4.721276 6.969428 3.798881 2.592535 2.714135 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624844 6.143113 0.000000 10 N 15.695934 14.237754 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825354 15.431144 12 C 1.320421 2.198957 1.342420 7.192994 14.599597 13 C 3.609695 2.430552 1.454119 4.890618 12.329521 14 C 4.486902 2.878175 2.439436 3.775237 11.375943 15 C 4.932076 3.737510 3.277561 3.613909 11.001284 16 C 5.572760 4.240837 4.210738 4.032209 11.152847 17 C 6.167280 5.196791 5.145755 4.821196 11.389197 18 C 6.428424 5.860433 5.508005 5.077964 11.242620 19 C 5.632039 5.313741 4.699834 5.040472 11.474489 20 C 4.718757 4.221957 3.484201 4.549809 11.525535 21 C 5.785696 4.342544 3.762044 2.408835 9.953409 22 C 7.089234 5.399680 5.043877 1.299943 8.874827 23 C 9.190049 7.252023 7.174732 2.307193 7.768309 24 C 9.305658 7.567484 7.248440 1.377413 6.864475 25 C 10.635560 8.980050 8.574769 2.458903 5.389583 26 C 11.809490 10.034786 9.735401 3.740014 4.831800 27 C 13.046293 11.337762 10.970960 4.878485 3.509017 28 C 13.225430 11.689851 11.177902 5.072497 2.596077 29 C 12.197633 10.807788 10.191623 4.225049 3.510715 30 C 10.868232 9.433801 8.851374 2.839467 4.834405 31 C 14.588760 13.099157 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196227 33 H 2.150754 3.226493 2.129907 7.328671 14.507678 34 H 5.889635 4.234801 4.478539 4.133288 11.245710 35 H 7.476204 6.945007 6.585428 5.462174 10.934927 36 H 6.035502 4.889722 4.040665 2.560895 9.709128 37 H 10.047586 8.027832 8.066938 3.350035 7.731950 38 H 11.843731 9.940940 9.778405 4.093739 5.635767 39 H 13.956264 12.175585 11.874112 5.844508 3.486047 40 H 12.523176 11.289855 10.572942 4.860292 3.488925 41 H 10.092454 8.809186 8.125916 2.464087 5.654172 42 H 3.931476 3.305228 2.068794 4.940717 12.119322 43 H 4.148920 2.782558 2.084950 5.094641 12.401774 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617666 1.516418 0.000000 15 C 4.669380 4.121849 2.677888 1.554084 0.000000 16 C 5.076650 5.054657 3.893786 2.587353 1.485037 17 C 5.804669 5.750650 4.986981 3.821155 2.457553 18 C 6.367284 5.878469 5.296792 4.361677 2.818460 19 C 5.790373 4.924660 4.472742 3.852774 2.412782 20 C 4.842348 3.857265 3.148130 2.661753 1.475209 21 C 5.490170 4.794193 2.596800 1.472554 1.574314 22 C 6.620572 6.175856 3.877935 2.617416 2.674256 23 C 8.505921 8.401522 6.079234 4.784842 4.870480 24 C 8.805467 8.377699 6.027457 4.829451 4.733788 25 C 10.207315 9.648563 7.302170 6.183552 5.979422 26 C 11.287301 10.867331 8.478200 7.327593 7.201189 27 C 12.581955 12.060355 9.681334 8.578758 8.381058 28 C 12.897486 12.167668 9.859688 8.845015 8.525962 29 C 11.973639 11.100829 8.876573 7.932149 7.531741 30 C 10.607207 9.795982 7.550121 6.561639 6.195915 31 C 14.298457 13.507454 11.221010 10.243214 9.889702 32 H 1.080210 3.134448 4.462126 4.884481 5.443160 33 H 3.150011 1.080287 2.876186 4.058924 4.419180 34 H 5.158953 5.481563 4.171697 2.768380 2.226661 35 H 7.438311 6.928339 6.317246 5.342629 3.791066 36 H 5.962894 4.893757 2.760788 2.185908 2.209894 37 H 9.275912 9.324068 7.023689 5.725014 5.841735 38 H 11.208075 10.977461 8.574735 7.378826 7.371385 39 H 13.433035 12.999598 10.596330 9.473769 9.322409 40 H 12.409220 11.385427 9.264914 8.416923 7.934602 41 H 9.933493 8.985729 6.839094 5.935697 5.484829 42 H 4.143983 2.665994 1.087397 2.175499 2.896547 43 H 3.893548 3.176325 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726960 4.044953 3.616468 2.649924 22 C 3.095915 4.133871 4.643435 4.573457 3.880562 23 C 4.720567 5.567115 6.300255 6.604450 6.139451 24 C 4.841459 5.576968 5.999941 6.180778 5.785547 25 C 6.105065 6.668332 6.902502 7.107736 6.857853 26 C 7.184215 7.737125 8.085393 8.398121 8.165712 27 C 8.393862 8.844640 9.059897 9.373611 9.231186 28 C 8.669922 9.021857 9.011154 9.236477 9.178258 29 C 7.809806 8.134467 7.976012 8.089092 8.044958 30 C 6.494075 6.916425 6.853539 6.941255 6.801723 31 C 10.038475 10.319833 10.226140 10.455882 10.464145 32 H 5.612707 6.269263 6.959904 6.533141 5.690499 33 H 5.522167 6.127725 6.006419 4.885302 3.868617 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381287 4.359025 3.684824 2.728057 37 H 5.538025 6.326393 7.149644 7.561295 7.141939 38 H 7.236493 7.864381 8.396492 8.771439 8.475801 39 H 9.260492 9.713363 10.000843 10.371270 10.228822 40 H 8.305077 8.541656 8.202118 8.234271 8.265140 41 H 5.936130 6.332358 6.118568 6.072549 5.934852 42 H 4.305814 5.242899 5.254459 4.231883 2.933983 43 H 4.676036 5.872256 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097031 4.721656 3.024831 2.507392 1.400824 27 C 7.281676 5.973539 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486411 5.516680 4.953246 3.764001 2.421446 30 C 5.125059 4.130579 3.771788 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320220 7.339355 9.052712 9.475913 10.908692 33 H 4.999400 6.450237 8.783478 8.595308 9.769729 34 H 2.968772 3.076153 4.279153 4.701674 6.052661 35 H 4.842933 5.244577 6.654010 6.264953 6.981841 36 H 1.085542 2.129428 4.483872 3.906918 4.937876 37 H 4.931126 3.482382 1.080023 2.211394 2.944255 38 H 6.291924 4.839894 2.725379 2.734146 2.161375 39 H 8.227241 6.869127 5.071576 4.655328 3.406622 40 H 6.949367 6.155328 5.896409 4.634549 3.406265 41 H 4.466923 3.730116 4.035689 2.673466 2.145541 42 H 2.752524 4.145138 6.480888 6.199318 7.341430 43 H 3.077338 4.102063 6.081191 6.113106 7.381801 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249437 13.639026 12.769219 11.391953 33 H 11.047010 12.169963 12.157111 11.016447 9.767269 34 H 6.985973 8.266540 8.714481 7.997209 6.665120 35 H 8.114401 8.972878 8.842775 7.825056 6.828437 36 H 6.256487 7.319960 7.303549 6.217667 4.927895 37 H 2.914794 4.248420 5.283669 5.309345 4.310932 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599611 9.713043 9.737731 8.653318 7.387274 43 H 8.470741 9.682896 9.934988 9.031904 7.721395 31 32 33 34 35 31 C 0.000000 32 H 15.054178 0.000000 33 H 13.448188 4.165531 0.000000 34 H 10.112844 5.561693 6.092754 0.000000 35 H 9.972576 8.003781 6.997615 4.185578 0.000000 36 H 8.622637 6.889622 4.865449 3.979353 5.083128 37 H 6.626401 9.743006 9.761303 4.968422 7.445109 38 H 4.587856 11.772496 11.255797 6.877776 8.490671 39 H 2.672164 14.060656 13.148272 9.052587 9.897735 40 H 2.673248 13.250264 11.202931 8.612471 7.985609 41 H 4.602988 10.766427 8.885868 6.258033 6.131341 42 H 11.045234 5.193493 2.568673 4.792613 6.215873 43 H 11.294526 4.798115 3.534787 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605891 2.255516 0.000000 39 H 8.319478 4.703008 2.462462 0.000000 40 H 6.540998 6.331133 4.957396 4.298186 0.000000 41 H 4.124334 4.781605 4.293615 4.957497 2.485961 42 H 2.492207 7.489583 8.827426 10.680016 8.921711 43 H 3.227048 6.963879 8.499298 10.550146 9.473393 41 42 43 41 H 0.000000 42 H 6.571585 0.000000 43 H 7.097933 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050784056 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2929 1771. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 728. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3118 511. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001561 -0.000000435 -0.000000104 2 9 -0.000000590 -0.000001981 0.000000403 3 9 -0.000001706 0.000001366 -0.000000071 4 8 0.000001096 0.000000783 -0.000000290 5 1 0.000001131 0.000000941 -0.000000236 6 7 -0.000000535 0.000002516 -0.000000342 7 7 0.000000509 0.000001764 -0.000000350 8 7 -0.000000068 0.000002134 -0.000000353 9 7 0.000000204 -0.000000183 0.000000027 10 7 -0.000000216 -0.000002252 0.000000441 11 6 0.000000259 0.000002093 -0.000000370 12 6 -0.000000773 0.000002572 -0.000000441 13 6 0.000000017 0.000002056 -0.000000341 14 6 0.000000126 0.000000861 -0.000000158 15 6 -0.000000442 0.000000467 0.000000064 16 6 -0.000000190 -0.000000626 0.000000142 17 6 -0.000000933 -0.000001237 0.000000285 18 6 -0.000001786 -0.000000942 0.000000328 19 6 -0.000001991 -0.000000263 0.000000272 20 6 -0.000001591 0.000000528 0.000000044 21 6 -0.000000020 0.000000667 -0.000000202 22 6 0.000000457 0.000000046 -0.000000027 23 6 0.000001583 -0.000000939 0.000000010 24 6 0.000000851 -0.000000742 0.000000019 25 6 0.000000612 -0.000001085 0.000000115 26 6 0.000001303 -0.000001567 0.000000136 27 6 0.000001080 -0.000001880 0.000000230 28 6 0.000000182 -0.000001658 0.000000326 29 6 -0.000000487 -0.000001197 0.000000229 30 6 -0.000000277 -0.000000890 0.000000163 31 6 -0.000000021 -0.000002034 0.000000290 32 1 0.000000590 0.000001867 -0.000000371 33 1 -0.000001349 0.000002847 -0.000000345 34 1 0.000000476 -0.000000750 0.000000082 35 1 -0.000002210 -0.000001632 0.000000495 36 1 -0.000000571 0.000000991 -0.000000100 37 1 0.000002181 -0.000001352 0.000000006 38 1 0.000001978 -0.000001668 0.000000103 39 1 0.000001594 -0.000002229 0.000000239 40 1 -0.000001168 -0.000001077 0.000000290 41 1 -0.000000781 -0.000000537 0.000000163 42 1 -0.000000645 0.000002237 -0.000000322 43 1 0.000000558 0.000002417 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002847 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 0.000000219 RMS 0.000000046 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 81 DE= 2.46D-11 DEPred=-1.11D-11 R=-2.21D+00 Trust test=-2.21D+00 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00071 0.00243 0.00365 0.01047 0.01140 Eigenvalues --- 0.01328 0.01570 0.01596 0.01717 0.01801 Eigenvalues --- 0.01847 0.01893 0.01968 0.02059 0.02093 Eigenvalues --- 0.02114 0.02146 0.02155 0.02189 0.02198 Eigenvalues --- 0.02208 0.02222 0.02268 0.02396 0.02427 Eigenvalues --- 0.02509 0.02556 0.02584 0.02621 0.02741 Eigenvalues --- 0.03258 0.03448 0.04691 0.05420 0.05797 Eigenvalues --- 0.05902 0.06121 0.06615 0.07400 0.07631 Eigenvalues --- 0.08286 0.09155 0.09472 0.10680 0.12519 Eigenvalues --- 0.13184 0.14196 0.15821 0.15890 0.15997 Eigenvalues --- 0.16004 0.16007 0.16012 0.16089 0.16137 Eigenvalues --- 0.16674 0.17145 0.17832 0.20700 0.21760 Eigenvalues --- 0.22005 0.22233 0.22889 0.23163 0.23770 Eigenvalues --- 0.23844 0.24255 0.24408 0.24620 0.24982 Eigenvalues --- 0.25086 0.25647 0.26157 0.26958 0.28526 Eigenvalues --- 0.29516 0.29953 0.31180 0.31621 0.33014 Eigenvalues --- 0.33210 0.33536 0.34370 0.34673 0.35017 Eigenvalues --- 0.35133 0.35233 0.35287 0.35408 0.35413 Eigenvalues --- 0.35450 0.35565 0.35582 0.35739 0.35926 Eigenvalues --- 0.36076 0.36284 0.37272 0.40296 0.42300 Eigenvalues --- 0.42512 0.43967 0.45795 0.46227 0.46433 Eigenvalues --- 0.47057 0.47849 0.48368 0.48999 0.49828 Eigenvalues --- 0.50928 0.51228 0.52060 0.53100 0.54218 Eigenvalues --- 0.55000 0.55586 0.57060 0.59006 0.61051 Eigenvalues --- 0.64808 0.67869 1.30024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-5.55557750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55856 0.44144 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 -0.00000 2.49665 R11 2.53681 0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 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0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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=-6.484454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584629 5.330256 7.265212 2 9 0 -1.125410 7.963673 3.821206 3 9 0 3.877723 9.621051 3.833800 4 8 0 3.100384 5.639143 4.899513 5 1 0 3.273670 5.388919 3.970150 6 7 0 5.295551 7.402835 0.961020 7 7 0 4.412866 6.002099 2.487231 8 7 0 4.967165 7.072493 3.096492 9 7 0 2.037916 7.548859 8.475192 10 7 0 -0.336809 9.378614 15.477740 11 6 0 4.632019 6.248137 1.207806 12 6 0 5.484376 7.896141 2.171188 13 6 0 4.926707 7.188448 4.545415 14 6 0 3.519862 6.944318 5.056014 15 6 0 2.407642 8.020047 4.911259 16 6 0 1.048162 7.531983 4.566380 17 6 0 0.103988 8.391351 4.139977 18 6 0 0.340286 9.823166 4.264331 19 6 0 1.629399 10.191009 4.202190 20 6 0 2.656470 9.360464 4.347695 21 6 0 3.044774 7.597283 6.287413 22 6 0 2.261846 6.935264 7.351266 23 6 0 0.958172 5.544109 8.847038 24 6 0 1.299529 6.773126 9.341385 25 6 0 0.947520 7.316332 10.666805 26 6 0 0.338412 6.517503 11.643108 27 6 0 0.004386 7.043558 12.880761 28 6 0 0.282817 8.386621 13.160063 29 6 0 0.896330 9.193157 12.195958 30 6 0 1.224950 8.657234 10.959777 31 6 0 -0.060418 8.936578 14.444088 32 1 0 4.301013 5.570803 0.434174 33 1 0 5.970551 8.826979 2.424554 34 1 0 0.817720 6.479355 4.673701 35 1 0 -0.478027 10.458581 4.597181 36 1 0 3.667902 8.390606 6.688352 37 1 0 0.377296 4.763380 9.315541 38 1 0 0.129712 5.472124 11.442450 39 1 0 -0.466054 6.422482 13.634618 40 1 0 1.110251 10.232246 12.419975 41 1 0 1.700143 9.271583 10.204313 42 1 0 5.298546 8.173771 4.816167 43 1 0 5.571032 6.420321 4.982501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112766 0.000000 3 F 5.953469 5.270523 0.000000 4 O 2.826563 4.942016 4.194710 0.000000 5 H 3.703206 5.099358 4.277197 0.977934 0.000000 6 N 7.603247 7.051521 3.896611 4.841600 4.147134 7 N 5.592799 6.024929 3.898261 2.770100 1.967945 8 N 5.644038 6.199911 2.868040 2.964836 2.542760 9 N 2.567434 5.642542 5.405682 4.190624 5.146633 10 N 9.355573 11.768548 12.385573 11.734429 12.703458 11 C 6.842606 6.551405 4.340662 4.042954 3.195921 12 C 6.909477 6.812958 2.884602 4.268632 3.796004 13 C 4.692510 6.144394 2.743050 2.420989 2.510332 14 C 3.351250 4.913491 2.964249 1.379832 1.912845 15 C 3.667890 3.697817 2.425958 2.479664 2.925495 16 C 3.524073 2.337960 3.592672 2.811661 3.146601 17 C 4.618408 1.340128 3.980827 4.138832 4.369247 18 C 5.544359 2.408805 3.569267 5.052489 5.324831 19 C 5.745522 3.563025 2.348516 4.834206 5.081096 20 C 5.089531 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858689 3.287805 2.400765 3.209201 22 C 1.744156 4.999245 4.711378 2.897269 3.853170 23 C 1.714746 5.954375 7.090684 4.492333 5.400894 24 C 2.544337 6.145739 6.715003 4.925366 5.887566 25 C 3.990143 7.181804 7.783816 6.380396 7.346502 26 C 4.704103 8.088036 9.118335 7.340032 8.292389 27 C 6.080046 9.175978 10.173187 8.675131 9.634575 28 C 6.766487 9.453900 10.071065 9.150082 10.118592 29 C 6.301430 8.702617 8.888054 8.409934 9.369519 30 C 4.984773 7.547477 7.664575 7.025164 7.983359 31 C 8.200488 10.720372 11.338240 10.581241 11.550126 32 H 7.355248 6.829632 5.304822 4.624438 3.686684 33 H 7.409140 7.283448 2.645081 4.952331 4.634899 34 H 2.936751 2.589537 4.465346 2.442848 2.777720 35 H 6.137806 2.691804 4.500753 6.010276 6.337971 36 H 3.746803 5.601664 3.115524 3.330551 4.068681 37 H 2.445986 6.533583 8.117847 5.261508 6.111750 38 H 4.425633 8.115818 9.442073 7.187685 8.107198 39 H 6.779940 9.955554 11.187282 9.467585 10.414208 40 H 7.129244 9.169701 9.041840 9.034078 9.976860 41 H 4.917897 7.102002 6.741470 6.579984 7.511048 42 H 5.279827 6.503945 2.253531 3.356069 3.545598 43 H 4.721273 6.969425 3.798879 2.592533 2.714133 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624842 6.143113 0.000000 10 N 15.695934 14.237753 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825352 15.431142 12 C 1.320421 2.198957 1.342420 7.192994 14.599598 13 C 3.609695 2.430551 1.454119 4.890619 12.329524 14 C 4.486902 2.878173 2.439435 3.775236 11.375943 15 C 4.932074 3.737506 3.277559 3.613908 11.001284 16 C 5.572756 4.240830 4.210735 4.032208 11.152845 17 C 6.167273 5.196780 5.145750 4.821198 11.389199 18 C 6.428415 5.860422 5.507999 5.077968 11.242625 19 C 5.632031 5.313732 4.699829 5.040475 11.474493 20 C 4.718753 4.221951 3.484198 4.549808 11.525535 21 C 5.785695 4.342542 3.762044 2.408835 9.953409 22 C 7.089233 5.399678 5.043876 1.299943 8.874827 23 C 9.190049 7.252022 7.174731 2.307193 7.768309 24 C 9.305657 7.567482 7.248439 1.377413 6.864475 25 C 10.635559 8.980049 8.574769 2.458903 5.389583 26 C 11.809489 10.034785 9.735400 3.740013 4.831800 27 C 13.046292 11.337760 10.970959 4.878485 3.509017 28 C 13.225429 11.689850 11.177903 5.072498 2.596077 29 C 12.197632 10.807788 10.191624 4.225049 3.510715 30 C 10.868231 9.433801 8.851375 2.839467 4.834405 31 C 14.588759 13.099156 12.550672 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584420 16.196224 33 H 2.150754 3.226493 2.129907 7.328672 14.507680 34 H 5.889634 4.234797 4.478538 4.133285 11.245706 35 H 7.476193 6.944996 6.585422 5.462181 10.934936 36 H 6.035501 4.889720 4.040665 2.560896 9.709130 37 H 10.047585 8.027831 8.066937 3.350035 7.731949 38 H 11.843729 9.940938 9.778403 4.093738 5.635768 39 H 13.956263 12.175583 11.874110 5.844508 3.486047 40 H 12.523176 11.289855 10.572945 4.860292 3.488925 41 H 10.092454 8.809185 8.125918 2.464088 5.654173 42 H 3.931476 3.305228 2.068794 4.940717 12.119324 43 H 4.148919 2.782559 2.084950 5.094644 12.401779 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065743 3.617666 1.516418 0.000000 15 C 4.669376 4.121848 2.677888 1.554085 0.000000 16 C 5.076643 5.054656 3.893785 2.587352 1.485036 17 C 5.804658 5.750647 4.986980 3.821154 2.457552 18 C 6.367271 5.878463 5.296791 4.361677 2.818460 19 C 5.790362 4.924656 4.472742 3.852774 2.412783 20 C 4.842342 3.857263 3.148130 2.661752 1.475208 21 C 5.490168 4.794193 2.596801 1.472554 1.574314 22 C 6.620571 6.175856 3.877935 2.617416 2.674256 23 C 8.505920 8.401521 6.079233 4.784841 4.870481 24 C 8.805465 8.377699 6.027457 4.829450 4.733788 25 C 10.207313 9.648563 7.302171 6.183552 5.979422 26 C 11.287300 10.867330 8.478199 7.327591 7.201190 27 C 12.581954 12.060355 9.681334 8.578758 8.381058 28 C 12.897484 12.167669 9.859690 8.845015 8.525962 29 C 11.973638 11.100831 8.876576 7.932150 7.531739 30 C 10.607205 9.795983 7.550124 6.561640 6.195913 31 C 14.298456 13.507455 11.221012 10.243214 9.889701 32 H 1.080210 3.134448 4.462126 4.884480 5.443155 33 H 3.150011 1.080287 2.876186 4.058925 4.419181 34 H 5.158950 5.481564 4.171696 2.768380 2.226661 35 H 7.438298 6.928333 6.317247 5.342630 3.791067 36 H 5.962892 4.893756 2.760789 2.185908 2.209893 37 H 9.275911 9.324068 7.023688 5.725013 5.841736 38 H 11.208073 10.977459 8.574731 7.378823 7.371386 39 H 13.433034 12.999597 10.596329 9.473768 9.322410 40 H 12.409218 11.385429 9.264919 8.416924 7.934599 41 H 9.933491 8.985731 6.839100 5.935699 5.484826 42 H 4.143982 2.665994 1.087397 2.175500 2.896549 43 H 3.893548 3.176325 1.093718 2.118319 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359983 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726962 4.044956 3.616471 2.649924 22 C 3.095915 4.133874 4.643440 4.573461 3.880562 23 C 4.720569 5.567121 6.300263 6.604456 6.139452 24 C 4.841459 5.576972 5.999947 6.180782 5.785547 25 C 6.105065 6.668335 6.902508 7.107741 6.857853 26 C 7.184218 7.737133 8.085404 8.398128 8.165713 27 C 8.393864 8.844646 9.059907 9.373618 9.231188 28 C 8.669921 9.021859 9.011160 9.236481 9.178258 29 C 7.809802 8.134466 7.976014 8.089094 8.044956 30 C 6.494072 6.916424 6.853541 6.941256 6.801722 31 C 10.038474 10.319836 10.226146 10.455887 10.464145 32 H 5.612699 6.269248 6.959888 6.533128 5.690492 33 H 5.522169 6.127725 6.006418 4.885302 3.868619 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381289 4.359029 3.684827 2.728057 37 H 5.538028 6.326399 7.149652 7.561301 7.141940 38 H 7.236498 7.864392 8.396505 8.771448 8.475804 39 H 9.260496 9.713372 10.000855 10.371279 10.228824 40 H 8.305072 8.541652 8.202117 8.234270 8.265138 41 H 5.936124 6.332352 6.118565 6.072547 5.934849 42 H 4.305815 5.242900 5.254461 4.231886 2.933985 43 H 4.676035 5.872255 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097031 4.721655 3.024831 2.507392 1.400824 27 C 7.281676 5.973539 4.407831 3.778585 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486411 5.516680 4.953246 3.764001 2.421446 30 C 5.125060 4.130579 3.771788 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320218 7.339353 9.052710 9.475911 10.908690 33 H 4.999401 6.450238 8.783478 8.595308 9.769729 34 H 2.968771 3.076152 4.279153 4.701672 6.052658 35 H 4.842937 5.244583 6.654020 6.264963 6.981851 36 H 1.085542 2.129428 4.483872 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944255 38 H 6.291923 4.839893 2.725379 2.734146 2.161375 39 H 8.227241 6.869127 5.071576 4.655328 3.406622 40 H 6.949369 6.155328 5.896409 4.634549 3.406265 41 H 4.466925 3.730117 4.035688 2.673466 2.145541 42 H 2.752525 4.145138 6.480887 6.199318 7.341430 43 H 3.077339 4.102063 6.081190 6.113107 7.381803 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926384 13.249435 13.639023 12.769216 11.391950 33 H 11.047009 12.169963 12.157113 11.016449 9.767271 34 H 6.985973 8.266539 8.714477 7.997203 6.665114 35 H 8.114416 8.972892 8.842785 7.825060 6.828441 36 H 6.256486 7.319960 7.303550 6.217670 4.927898 37 H 2.914795 4.248420 5.283668 5.309344 4.310931 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599609 9.713042 9.737733 8.653322 7.387278 43 H 8.470740 9.682896 9.934992 9.031911 7.721401 31 32 33 34 35 31 C 0.000000 32 H 15.054176 0.000000 33 H 13.448190 4.165531 0.000000 34 H 10.112840 5.561689 6.092756 0.000000 35 H 9.972586 8.003763 6.997614 4.185577 0.000000 36 H 8.622638 6.889620 4.865449 3.979352 5.083134 37 H 6.626400 9.743005 9.761303 4.968422 7.445120 38 H 4.587856 11.772494 11.255795 6.877778 8.490690 39 H 2.672164 14.060654 13.148271 9.052587 9.897752 40 H 2.673248 13.250261 11.202934 8.612463 7.985609 41 H 4.602988 10.766424 8.885871 6.258025 6.131339 42 H 11.045236 5.193493 2.568674 4.792614 6.215876 43 H 11.294530 4.798115 3.534786 4.763699 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605889 2.255518 0.000000 39 H 8.319478 4.703008 2.462462 0.000000 40 H 6.541002 6.331132 4.957396 4.298186 0.000000 41 H 4.124339 4.781604 4.293615 4.957498 2.485962 42 H 2.492207 7.489582 8.827422 10.680014 8.921717 43 H 3.227051 6.963877 8.499293 10.550144 9.473402 41 42 43 41 H 0.000000 42 H 6.571591 0.000000 43 H 7.097943 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256894 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7052092658 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000001 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2048 1249. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3200 1148. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001489 -0.000000525 -0.000000095 2 9 -0.000000473 -0.000001941 0.000000449 3 9 -0.000001602 0.000001371 -0.000000152 4 8 0.000001082 0.000000740 -0.000000231 5 1 0.000001151 0.000000979 -0.000000283 6 7 -0.000000551 0.000002487 -0.000000281 7 7 0.000000559 0.000001720 -0.000000362 8 7 -0.000000094 0.000002170 -0.000000332 9 7 0.000000161 -0.000000184 0.000000177 10 7 -0.000000191 -0.000002245 0.000000473 11 6 0.000000297 0.000002106 -0.000000429 12 6 -0.000000826 0.000002595 -0.000000503 13 6 0.000000052 0.000001991 -0.000000382 14 6 0.000000183 0.000000811 -0.000000285 15 6 -0.000000367 0.000000359 0.000000214 16 6 -0.000000291 -0.000000621 0.000000075 17 6 -0.000001055 -0.000001241 0.000000210 18 6 -0.000001613 -0.000000758 0.000000392 19 6 -0.000002131 -0.000000589 0.000000347 20 6 -0.000001712 0.000000853 -0.000000062 21 6 -0.000000078 0.000000715 -0.000000234 22 6 0.000000445 0.000000017 0.000000007 23 6 0.000001590 -0.000000879 0.000000032 24 6 0.000000871 -0.000000745 -0.000000028 25 6 0.000000625 -0.000001097 0.000000082 26 6 0.000001239 -0.000001535 0.000000130 27 6 0.000001046 -0.000001857 0.000000205 28 6 0.000000189 -0.000001630 0.000000368 29 6 -0.000000449 -0.000001237 0.000000266 30 6 -0.000000228 -0.000000908 0.000000204 31 6 -0.000000034 -0.000002074 0.000000173 32 1 0.000000617 0.000001852 -0.000000354 33 1 -0.000001361 0.000002857 -0.000000339 34 1 0.000000474 -0.000000840 0.000000081 35 1 -0.000002202 -0.000001652 0.000000520 36 1 -0.000000526 0.000001048 -0.000000073 37 1 0.000002191 -0.000001332 -0.000000020 38 1 0.000001923 -0.000001646 0.000000092 39 1 0.000001553 -0.000002213 0.000000210 40 1 -0.000001119 -0.000001095 0.000000304 41 1 -0.000000745 -0.000000548 0.000000188 42 1 -0.000000645 0.000002294 -0.000000305 43 1 0.000000555 0.000002427 -0.000000449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002857 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 0.000000228 RMS 0.000000059 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 82 DE= -3.09D-11 DEPred=-6.48D-12 R= 4.77D+00 Trust test= 4.77D+00 RLast= 2.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00137 0.00204 0.00334 0.01034 0.01120 Eigenvalues --- 0.01300 0.01577 0.01603 0.01698 0.01801 Eigenvalues --- 0.01851 0.01893 0.01969 0.02055 0.02092 Eigenvalues --- 0.02114 0.02146 0.02155 0.02189 0.02198 Eigenvalues --- 0.02208 0.02222 0.02269 0.02405 0.02422 Eigenvalues --- 0.02509 0.02559 0.02584 0.02619 0.02739 Eigenvalues --- 0.03270 0.03415 0.04764 0.05393 0.05780 Eigenvalues --- 0.05896 0.06065 0.06605 0.07403 0.07555 Eigenvalues --- 0.08279 0.09118 0.09457 0.10156 0.12318 Eigenvalues --- 0.13124 0.14066 0.15813 0.15889 0.15995 Eigenvalues --- 0.16002 0.16006 0.16011 0.16084 0.16125 Eigenvalues --- 0.16691 0.17071 0.17824 0.20707 0.21580 Eigenvalues --- 0.21999 0.22218 0.22891 0.23177 0.23758 Eigenvalues --- 0.23838 0.24280 0.24406 0.24614 0.24983 Eigenvalues --- 0.25063 0.25581 0.26120 0.26907 0.28534 Eigenvalues --- 0.29519 0.30008 0.31009 0.31449 0.33041 Eigenvalues --- 0.33252 0.33588 0.34364 0.34678 0.35011 Eigenvalues --- 0.35131 0.35236 0.35287 0.35408 0.35415 Eigenvalues --- 0.35450 0.35563 0.35579 0.35748 0.35928 Eigenvalues --- 0.36070 0.36297 0.37337 0.40259 0.42282 Eigenvalues --- 0.42513 0.43979 0.45793 0.46102 0.46412 Eigenvalues --- 0.47029 0.47853 0.48355 0.48966 0.49708 Eigenvalues --- 0.50953 0.51102 0.52066 0.53054 0.54190 Eigenvalues --- 0.54965 0.55546 0.57085 0.59013 0.61012 Eigenvalues --- 0.64811 0.67971 1.30037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-6.37595907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.37319692D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 0.00000 0.00000 0.00000 0.00000 2.86561 R19 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 R20 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 -0.00000 -0.00000 2.93679 R22 2.78272 0.00000 0.00000 0.00000 0.00000 2.78273 R23 2.80631 0.00000 0.00000 0.00000 0.00000 2.80631 R24 2.78774 0.00000 0.00000 0.00000 0.00000 2.78774 R25 2.97502 -0.00000 0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 0.00000 0.00000 -0.00000 -0.00000 2.54363 R27 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 R28 2.75239 0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 -0.00000 0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 -0.00000 0.00000 -0.00000 -0.00000 2.51117 R32 2.79208 0.00000 0.00000 0.00000 0.00000 2.79208 R33 2.05138 0.00000 0.00000 0.00000 0.00000 2.05138 R34 2.58512 -0.00000 0.00000 0.00000 0.00000 2.58512 R35 2.04095 -0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 -0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 -0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 -0.00000 -0.00000 2.64318 R44 2.71818 -0.00000 0.00000 -0.00000 -0.00000 2.71818 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 -0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 -0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 -0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A7 2.27656 0.00000 0.00000 0.00000 0.00000 2.27656 A8 1.95004 -0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A18 1.95982 -0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97809 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00005 0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 -0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 -0.00000 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-2.02608 D59 -0.19294 -0.00000 0.00000 0.00001 0.00001 -0.19293 D60 -2.54970 -0.00000 0.00000 0.00000 0.00000 -2.54970 D61 2.32719 -0.00000 0.00000 -0.00000 -0.00000 2.32719 D62 -0.02958 -0.00000 0.00000 -0.00000 -0.00000 -0.02958 D63 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D64 -0.20526 0.00000 0.00000 0.00000 0.00000 -0.20526 D65 -0.01857 0.00000 0.00000 0.00000 0.00000 -0.01857 D66 2.92167 -0.00000 0.00000 0.00000 0.00000 2.92167 D67 -2.82308 0.00000 0.00000 0.00000 0.00000 -2.82308 D68 0.53505 -0.00000 0.00000 0.00001 0.00001 0.53505 D69 0.51554 0.00000 0.00000 0.00000 0.00000 0.51554 D70 -2.40952 0.00000 0.00000 0.00000 0.00000 -2.40951 D71 -0.28159 -0.00000 0.00000 -0.00000 -0.00000 -0.28159 D72 2.62697 -0.00000 0.00000 -0.00000 -0.00000 2.62696 D73 2.72278 -0.00000 0.00000 -0.00002 -0.00002 2.72277 D74 -0.25484 -0.00000 0.00000 -0.00001 -0.00001 -0.25484 D75 -0.14203 -0.00000 0.00000 -0.00001 -0.00001 -0.14204 D76 2.98686 -0.00000 0.00000 -0.00001 -0.00001 2.98685 D77 1.17457 -0.00000 0.00000 -0.00001 -0.00001 1.17456 D78 -1.97973 -0.00000 0.00000 -0.00001 -0.00001 -1.97974 D79 -2.75468 -0.00000 0.00000 -0.00001 -0.00001 -2.75469 D80 0.37421 -0.00000 0.00000 -0.00001 -0.00001 0.37420 D81 0.01156 0.00000 0.00000 0.00000 0.00000 0.01156 D82 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D83 -3.12483 0.00000 0.00000 -0.00000 -0.00000 -3.12484 D84 0.00850 -0.00000 0.00000 -0.00000 -0.00000 0.00850 D85 -3.00777 -0.00000 0.00000 -0.00004 -0.00004 -3.00781 D86 0.13453 -0.00000 0.00000 -0.00004 -0.00004 0.13450 D87 0.14243 -0.00000 0.00000 -0.00004 -0.00004 0.14239 D88 -2.99845 -0.00000 0.00000 -0.00004 -0.00004 -2.99849 D89 -3.13342 -0.00000 0.00000 -0.00000 -0.00000 -3.13342 D90 0.01829 -0.00000 0.00000 -0.00000 -0.00000 0.01828 D91 0.00747 0.00000 0.00000 -0.00000 -0.00000 0.00746 D92 -3.12401 -0.00000 0.00000 -0.00000 -0.00000 -3.12402 D93 3.13493 0.00000 0.00000 0.00000 0.00000 3.13493 D94 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D95 -0.00597 0.00000 0.00000 0.00000 0.00000 -0.00597 D96 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D99 3.12777 -0.00000 0.00000 0.00000 0.00000 3.12777 D100 -0.00893 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13537 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.318830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584616 5.330266 7.265202 2 9 0 -1.125430 7.963660 3.821220 3 9 0 3.877690 9.621055 3.833758 4 8 0 3.100391 5.639149 4.899512 5 1 0 3.273691 5.388919 3.970153 6 7 0 5.295575 7.402817 0.961023 7 7 0 4.412906 6.002083 2.487244 8 7 0 4.967177 7.072497 3.096496 9 7 0 2.037910 7.548864 8.475187 10 7 0 -0.336778 9.378603 15.477751 11 6 0 4.632065 6.248108 1.207818 12 6 0 5.484378 7.896144 2.171185 13 6 0 4.926703 7.188470 4.545418 14 6 0 3.519857 6.944328 5.056009 15 6 0 2.407631 8.020048 4.911249 16 6 0 1.048151 7.531977 4.566374 17 6 0 0.103969 8.391342 4.139985 18 6 0 0.340260 9.823159 4.264346 19 6 0 1.629370 10.191004 4.202193 20 6 0 2.656449 9.360466 4.347680 21 6 0 3.044762 7.597294 6.287405 22 6 0 2.261837 6.935272 7.351259 23 6 0 0.958162 5.544116 8.847029 24 6 0 1.299523 6.773131 9.341380 25 6 0 0.947519 7.316334 10.666803 26 6 0 0.338371 6.517515 11.643089 27 6 0 0.004354 7.043567 12.880746 28 6 0 0.282831 8.386616 13.160067 29 6 0 0.896383 9.193142 12.195978 30 6 0 1.224994 8.657222 10.959794 31 6 0 -0.060395 8.936570 14.444096 32 1 0 4.301081 5.570756 0.434194 33 1 0 5.970532 8.826994 2.424544 34 1 0 0.817717 6.479346 4.673687 35 1 0 -0.478053 10.458568 4.597211 36 1 0 3.667884 8.390621 6.688345 37 1 0 0.377288 4.763385 9.315531 38 1 0 0.129631 5.472147 11.442416 39 1 0 -0.466118 6.422499 13.634590 40 1 0 1.110339 10.232220 12.420009 41 1 0 1.700217 9.271563 10.204341 42 1 0 5.298524 8.173803 4.816159 43 1 0 5.571036 6.420360 4.982520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112742 0.000000 3 F 5.953476 5.270515 0.000000 4 O 2.826565 4.942027 4.194711 0.000000 5 H 3.703210 5.099385 4.277195 0.977934 0.000000 6 N 7.603247 7.051566 3.896612 4.841596 4.147127 7 N 5.592803 6.024985 3.898271 2.770100 1.967943 8 N 5.644041 6.199940 2.868045 2.964834 2.542756 9 N 2.567434 5.642534 5.405704 4.190624 5.146635 10 N 9.355574 11.768550 12.385601 11.734428 12.703460 11 C 6.842608 6.551468 4.340669 4.042952 3.195916 12 C 6.909478 6.812983 2.884599 4.268628 3.795998 13 C 4.692515 6.144403 2.743056 2.420990 2.510331 14 C 3.351252 4.913495 2.964255 1.379832 1.912845 15 C 3.667885 3.697819 2.425960 2.479664 2.925501 16 C 3.524061 2.337961 3.592667 2.811666 3.146618 17 C 4.618386 1.340128 3.980822 4.138840 4.369270 18 C 5.544335 2.408805 3.569266 5.052494 5.324852 19 C 5.745503 3.563022 2.348516 4.834205 5.081107 20 C 5.089526 4.065813 1.350353 3.788114 4.036917 21 C 2.868367 4.858682 3.287821 2.400766 3.209203 22 C 1.744156 4.999234 4.711393 2.897270 3.853172 23 C 1.714746 5.954352 7.090696 4.492335 5.400896 24 C 2.544337 6.145724 6.715022 4.925366 5.887568 25 C 3.990143 7.181793 7.783838 6.380396 7.346504 26 C 4.704103 8.087996 9.118355 7.340035 8.292393 27 C 6.080046 9.175947 10.173208 8.675133 9.634578 28 C 6.766488 9.453897 10.071092 9.150082 10.118594 29 C 6.301431 8.702639 8.888084 8.409931 9.369520 30 C 4.984774 7.547500 7.664604 7.025161 7.983360 31 C 8.200489 10.720371 11.338268 10.581240 11.550127 32 H 7.355250 6.829712 5.304830 4.624435 3.686680 33 H 7.409139 7.283456 2.645072 4.952327 4.634892 34 H 2.936745 2.589538 4.465339 2.442853 2.777733 35 H 6.137774 2.691807 4.500754 6.010278 6.337990 36 H 3.746804 5.601657 3.115551 3.330552 4.068682 37 H 2.445986 6.533558 8.117857 5.261509 6.111752 38 H 4.425633 8.115753 9.442090 7.187691 8.107204 39 H 6.779940 9.955506 11.187303 9.467588 10.414212 40 H 7.129245 9.169744 9.041873 9.034074 9.976860 41 H 4.917899 7.102051 6.741503 6.579980 7.511048 42 H 5.279832 6.503941 2.253535 3.356070 3.545597 43 H 4.721280 6.969437 3.798885 2.592541 2.714140 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191238 6.624847 6.143114 0.000000 10 N 15.695940 14.237755 13.665488 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825360 15.431150 12 C 1.320421 2.198957 1.342420 7.192996 14.599598 13 C 3.609695 2.430552 1.454119 4.890613 12.329511 14 C 4.486903 2.878179 2.439437 3.775237 11.375942 15 C 4.932087 3.737527 3.277568 3.613913 11.001293 16 C 5.572777 4.240864 4.210751 4.032212 11.152857 17 C 6.167314 5.196831 5.145776 4.821191 11.389201 18 C 6.428464 5.860474 5.508028 5.077954 11.242619 19 C 5.632071 5.313773 4.699851 5.040465 11.474492 20 C 4.718774 4.221979 3.484212 4.549814 11.525547 21 C 5.785701 4.342550 3.762046 2.408835 9.953408 22 C 7.089237 5.399683 5.043878 1.299943 8.874827 23 C 9.190050 7.252024 7.174732 2.307193 7.768310 24 C 9.305661 7.567486 7.248440 1.377413 6.864475 25 C 10.635564 8.980052 8.574768 2.458902 5.389583 26 C 11.809495 10.034790 9.735404 3.740015 4.831799 27 C 13.046298 11.337764 10.970962 4.878486 3.509017 28 C 13.225435 11.689853 11.177901 5.072497 2.596077 29 C 12.197638 10.807789 10.191618 4.225047 3.510715 30 C 10.868237 9.433803 8.851369 2.839464 4.834405 31 C 14.588766 13.099158 12.550668 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584430 16.196237 33 H 2.150754 3.226493 2.129907 7.328671 14.507676 34 H 5.889643 4.234820 4.478546 4.133297 11.245726 35 H 7.476246 6.945048 6.585450 5.462156 10.934919 36 H 6.035508 4.889727 4.040668 2.560893 9.709124 37 H 10.047585 8.027832 8.066937 3.350035 7.731952 38 H 11.843735 9.940945 9.778412 4.093743 5.635767 39 H 13.956269 12.175588 11.874115 5.844510 3.486047 40 H 12.523182 11.289855 10.572935 4.860289 3.488925 41 H 10.092460 8.809187 8.125908 2.464082 5.654172 42 H 3.931476 3.305228 2.068794 4.940712 12.119312 43 H 4.148920 2.782557 2.084950 5.094627 12.401749 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065747 3.617666 1.516418 0.000000 15 C 4.669397 4.121853 2.677886 1.554083 0.000000 16 C 5.076677 5.054666 3.893789 2.587354 1.485038 17 C 5.804714 5.750669 4.986987 3.821157 2.457553 18 C 6.367334 5.878491 5.296795 4.361678 2.818460 19 C 5.790413 4.924679 4.472741 3.852771 2.412779 20 C 4.842372 3.857273 3.148130 2.661753 1.475209 21 C 5.490176 4.794195 2.596798 1.472555 1.574313 22 C 6.620577 6.175857 3.877933 2.617417 2.674256 23 C 8.505922 8.401521 6.079234 4.784842 4.870479 24 C 8.805471 8.377700 6.027453 4.829451 4.733790 25 C 10.207319 9.648564 7.302164 6.183552 5.979426 26 C 11.287305 10.867335 8.478202 7.327595 7.201188 27 C 12.581960 12.060358 9.681333 8.578760 8.381059 28 C 12.897492 12.167669 9.859679 8.845015 8.525969 29 C 11.973646 11.100828 8.876557 7.932146 7.531753 30 C 10.607214 9.795980 7.550105 6.561637 6.195927 31 C 14.298464 13.507455 11.221000 10.243213 9.889709 32 H 1.080210 3.134448 4.462126 4.884485 5.443180 33 H 3.150011 1.080287 2.876186 4.058923 4.419177 34 H 5.158970 5.481565 4.171699 2.768382 2.226662 35 H 7.438364 6.928362 6.317246 5.342627 3.791065 36 H 5.962901 4.893761 2.760785 2.185909 2.209894 37 H 9.275912 9.324067 7.023688 5.725014 5.841733 38 H 11.208078 10.977468 8.574745 7.378831 7.371379 39 H 13.433039 12.999603 10.596333 9.473772 9.322407 40 H 12.409227 11.385423 9.264893 8.416918 7.934618 41 H 9.933501 8.985725 6.839072 5.935692 5.484848 42 H 4.143983 2.665994 1.087397 2.175498 2.896540 43 H 3.893547 3.176326 1.093718 2.118320 3.545591 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416991 1.456503 0.000000 19 C 2.746063 2.359979 1.342005 0.000000 20 C 2.444958 2.738155 2.363421 1.328853 0.000000 21 C 2.636791 3.726955 4.044944 3.616459 2.649924 22 C 3.095913 4.133862 4.643423 4.573447 3.880563 23 C 4.720562 5.567100 6.300238 6.604437 6.139450 24 C 4.841459 5.576959 5.999928 6.180769 5.785550 25 C 6.105069 6.668326 6.902491 7.107730 6.857859 26 C 7.184207 7.737102 8.085365 8.398103 8.165712 27 C 8.393858 8.844621 9.059874 9.373597 9.231189 28 C 8.669930 9.021857 9.011149 9.236476 9.178268 29 C 7.809825 8.134484 7.976026 8.089104 8.044974 30 C 6.494095 6.916443 6.853553 6.941266 6.801739 31 C 10.038484 10.319836 10.226137 10.455883 10.464155 32 H 5.612740 6.269318 6.959965 6.533189 5.690527 33 H 5.522168 6.127732 6.006428 4.885309 3.868617 34 H 1.082889 2.109503 3.402442 3.828510 3.433376 35 H 3.300785 2.195730 1.088200 2.160754 3.330644 36 H 3.478941 4.381282 4.359015 3.684816 2.728061 37 H 5.538019 6.326378 7.149626 7.561282 7.141938 38 H 7.236473 7.864341 8.396449 8.771411 8.475796 39 H 9.260481 9.713335 10.000810 10.371250 10.228821 40 H 8.305105 8.541688 8.202146 8.234294 8.265162 41 H 5.936163 6.332394 6.118601 6.072576 5.934877 42 H 4.305810 5.242894 5.254451 4.231872 2.933974 43 H 4.676041 5.872262 6.281388 5.510300 4.188326 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097034 4.721657 3.024830 2.507392 1.400824 27 C 7.281678 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209431 4.268415 2.793507 29 C 6.486409 5.516679 4.953248 3.764002 2.421446 30 C 5.125057 4.130578 3.771790 2.484877 1.400292 31 C 8.829907 7.726985 6.623697 5.706799 4.231903 32 H 6.320228 7.339361 9.052714 9.475918 10.908699 33 H 4.999400 6.450237 8.783477 8.595307 9.769728 34 H 2.968774 3.076157 4.279154 4.701681 6.052671 35 H 4.842919 5.244558 6.653984 6.264931 6.981822 36 H 1.085542 2.129427 4.483871 3.906917 4.937874 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291929 4.839897 2.725376 2.734147 2.161375 39 H 8.227244 6.869128 5.071575 4.655329 3.406622 40 H 6.949364 6.155326 5.896411 4.634549 3.406265 41 H 4.466919 3.730114 4.035691 2.673466 2.145541 42 H 2.752521 4.145136 6.480888 6.199315 7.341425 43 H 3.077331 4.102056 6.081188 6.113095 7.381785 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926389 13.249442 13.639034 12.769230 11.391964 33 H 11.047014 12.169966 12.157110 11.016442 9.767264 34 H 6.985971 8.266542 8.714495 7.997233 6.665145 35 H 8.114360 8.972842 8.842762 7.825065 6.828446 36 H 6.256490 7.319961 7.303545 6.217658 4.927885 37 H 2.914792 4.248419 5.283671 5.309348 4.310936 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599615 9.713044 9.737723 8.653301 7.387258 43 H 8.470738 9.682888 9.934966 9.031871 7.721362 31 32 33 34 35 31 C 0.000000 32 H 15.054187 0.000000 33 H 13.448187 4.165531 0.000000 34 H 10.112859 5.561715 6.092750 0.000000 35 H 9.972566 8.003846 6.997625 4.185579 0.000000 36 H 8.622633 6.889630 4.865451 3.979356 5.083113 37 H 6.626403 9.743006 9.761302 4.968422 7.445083 38 H 4.587856 11.772497 11.255805 6.877761 8.490613 39 H 2.672164 14.060659 13.148278 9.052582 9.897688 40 H 2.673248 13.250278 11.202922 8.612502 7.985637 41 H 4.602988 10.766441 8.885859 6.258068 6.131374 42 H 11.045225 5.193493 2.568673 4.792610 6.215861 43 H 11.294502 4.798113 3.534789 4.763707 7.283342 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605900 2.255508 0.000000 39 H 8.319482 4.703006 2.462461 0.000000 40 H 6.540985 6.331138 4.957396 4.298185 0.000000 41 H 4.124318 4.781610 4.293615 4.957497 2.485961 42 H 2.492203 7.489584 8.827439 10.680022 8.921687 43 H 3.227036 6.963877 8.499309 10.550145 9.473349 41 42 43 41 H 0.000000 42 H 6.571559 0.000000 43 H 7.097889 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256882 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7043409262 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000003 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2626 626. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3131 2944. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001634 -0.000000258 -0.000000108 2 9 -0.000000700 -0.000002044 0.000000358 3 9 -0.000001791 0.000001333 0.000000013 4 8 0.000001080 0.000000850 -0.000000193 5 1 0.000001143 0.000000880 -0.000000332 6 7 -0.000000563 0.000002494 -0.000000407 7 7 0.000000553 0.000001892 -0.000000352 8 7 -0.000000184 0.000002110 -0.000000364 9 7 0.000000264 -0.000000258 -0.000000216 10 7 -0.000000237 -0.000002278 0.000000306 11 6 0.000000192 0.000001990 -0.000000343 12 6 -0.000000655 0.000002518 -0.000000242 13 6 -0.000000027 0.000002041 -0.000000347 14 6 0.000000189 0.000001100 -0.000000107 15 6 -0.000000610 0.000000344 -0.000000217 16 6 -0.000000181 -0.000000582 0.000000168 17 6 -0.000000760 -0.000001070 0.000000393 18 6 -0.000002012 -0.000001484 0.000000339 19 6 -0.000001944 0.000000315 0.000000094 20 6 -0.000001304 0.000000198 0.000000207 21 6 -0.000000033 0.000000491 0.000000047 22 6 0.000000494 0.000000116 -0.000000115 23 6 0.000001618 -0.000000986 0.000000019 24 6 0.000000747 -0.000000766 0.000000094 25 6 0.000000604 -0.000001048 0.000000191 26 6 0.000001308 -0.000001535 0.000000153 27 6 0.000001086 -0.000001777 0.000000228 28 6 0.000000165 -0.000001759 0.000000166 29 6 -0.000000503 -0.000001223 0.000000280 30 6 -0.000000285 -0.000000913 0.000000155 31 6 0.000000008 -0.000001962 0.000000547 32 1 0.000000588 0.000001904 -0.000000436 33 1 -0.000001373 0.000002883 -0.000000382 34 1 0.000000493 -0.000000670 0.000000085 35 1 -0.000002186 -0.000001555 0.000000504 36 1 -0.000000553 0.000001022 -0.000000160 37 1 0.000002141 -0.000001407 0.000000058 38 1 0.000001973 -0.000001731 0.000000084 39 1 0.000001573 -0.000002240 0.000000235 40 1 -0.000001154 -0.000001064 0.000000292 41 1 -0.000000747 -0.000000512 0.000000140 42 1 -0.000000605 0.000002238 -0.000000342 43 1 0.000000556 0.000002400 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002883 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000066 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 83 DE= 1.36D-12 DEPred=-2.32D-11 R=-5.88D-02 Trust test=-5.88D-02 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= -1 1 0 Eigenvalues --- 0.00094 0.00244 0.00339 0.01037 0.01128 Eigenvalues --- 0.01329 0.01572 0.01601 0.01711 0.01800 Eigenvalues --- 0.01848 0.01894 0.01968 0.02057 0.02093 Eigenvalues --- 0.02114 0.02146 0.02155 0.02189 0.02198 Eigenvalues --- 0.02208 0.02222 0.02267 0.02397 0.02429 Eigenvalues --- 0.02509 0.02559 0.02577 0.02620 0.02734 Eigenvalues --- 0.03270 0.03441 0.04740 0.05410 0.05806 Eigenvalues --- 0.05915 0.06082 0.06616 0.07396 0.07594 Eigenvalues --- 0.08267 0.09143 0.09454 0.10561 0.12505 Eigenvalues --- 0.13188 0.14111 0.15813 0.15889 0.15996 Eigenvalues --- 0.16004 0.16006 0.16011 0.16087 0.16129 Eigenvalues --- 0.16671 0.17031 0.17840 0.20708 0.21716 Eigenvalues --- 0.22003 0.22220 0.22884 0.23156 0.23763 Eigenvalues --- 0.23844 0.24278 0.24410 0.24606 0.24982 Eigenvalues --- 0.25094 0.25606 0.26128 0.26899 0.28561 Eigenvalues --- 0.29581 0.29999 0.31127 0.31622 0.33032 Eigenvalues --- 0.33259 0.33631 0.34364 0.34672 0.35010 Eigenvalues --- 0.35133 0.35239 0.35285 0.35407 0.35414 Eigenvalues --- 0.35449 0.35569 0.35582 0.35744 0.35928 Eigenvalues --- 0.36076 0.36295 0.37337 0.40217 0.42285 Eigenvalues --- 0.42514 0.43944 0.45795 0.46098 0.46419 Eigenvalues --- 0.47064 0.47853 0.48332 0.48933 0.49725 Eigenvalues --- 0.50931 0.51189 0.52120 0.53081 0.54205 Eigenvalues --- 0.55030 0.55577 0.57096 0.59023 0.61046 Eigenvalues --- 0.64826 0.67938 1.30046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-7.87002809D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42810 0.57190 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 0.00000 -0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 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0.00000 0.00000 0.00747 D92 -3.12402 0.00000 0.00000 0.00000 0.00000 -3.12401 D93 3.13493 -0.00000 -0.00000 -0.00000 -0.00000 3.13493 D94 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D99 3.12777 -0.00000 -0.00000 -0.00000 -0.00000 3.12777 D100 -0.00892 -0.00000 -0.00000 -0.00000 -0.00000 -0.00892 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 -0.00000 -0.00000 -0.00000 3.13538 D104 -0.00335 -0.00000 -0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 -0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 0.00000 3.14155 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.248008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584619 5.330263 7.265205 2 9 0 -1.125421 7.963670 3.821214 3 9 0 3.877707 9.621053 3.833777 4 8 0 3.100387 5.639146 4.899512 5 1 0 3.273681 5.388919 3.970152 6 7 0 5.295564 7.402823 0.961022 7 7 0 4.412890 6.002087 2.487239 8 7 0 4.967172 7.072494 3.096494 9 7 0 2.037913 7.548862 8.475189 10 7 0 -0.336792 9.378607 15.477747 11 6 0 4.632046 6.248118 1.207813 12 6 0 5.484376 7.896141 2.171186 13 6 0 4.926704 7.188459 4.545417 14 6 0 3.519859 6.944323 5.056011 15 6 0 2.407637 8.020048 4.911253 16 6 0 1.048156 7.531982 4.566376 17 6 0 0.103978 8.391349 4.139982 18 6 0 0.340274 9.823165 4.264341 19 6 0 1.629385 10.191008 4.202192 20 6 0 2.656460 9.360466 4.347687 21 6 0 3.044767 7.597289 6.287409 22 6 0 2.261841 6.935269 7.351262 23 6 0 0.958163 5.544114 8.847032 24 6 0 1.299525 6.773129 9.341382 25 6 0 0.947519 7.316333 10.666804 26 6 0 0.338396 6.517508 11.643099 27 6 0 0.004374 7.043561 12.880755 28 6 0 0.282825 8.386617 13.160065 29 6 0 0.896353 9.193150 12.195967 30 6 0 1.224968 8.657229 10.959784 31 6 0 -0.060405 8.936572 14.444093 32 1 0 4.301053 5.570772 0.434186 33 1 0 5.970537 8.826987 2.424547 34 1 0 0.817717 6.479352 4.673693 35 1 0 -0.478039 10.458577 4.597200 36 1 0 3.667892 8.390614 6.688349 37 1 0 0.377287 4.763385 9.315534 38 1 0 0.129679 5.472133 11.442435 39 1 0 -0.466078 6.422487 13.634607 40 1 0 1.110289 10.232234 12.419990 41 1 0 1.700173 9.271575 10.204324 42 1 0 5.298534 8.173788 4.816162 43 1 0 5.571034 6.420341 4.982512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112751 0.000000 3 F 5.953472 5.270518 0.000000 4 O 2.826564 4.942022 4.194711 0.000000 5 H 3.703208 5.099375 4.277196 0.977934 0.000000 6 N 7.603246 7.051546 3.896612 4.841597 4.147129 7 N 5.592801 6.024964 3.898269 2.770100 1.967944 8 N 5.644039 6.199927 2.868044 2.964835 2.542757 9 N 2.567434 5.642538 5.405694 4.190624 5.146634 10 N 9.355573 11.768548 12.385589 11.734428 12.703459 11 C 6.842606 6.551443 4.340669 4.042953 3.195918 12 C 6.909476 6.812970 2.884600 4.268629 3.796000 13 C 4.692513 6.144399 2.743053 2.420990 2.510331 14 C 3.351251 4.913493 2.964253 1.379832 1.912845 15 C 3.667887 3.697818 2.425959 2.479664 2.925499 16 C 3.524066 2.337960 3.592670 2.811664 3.146611 17 C 4.618394 1.340128 3.980824 4.138837 4.369261 18 C 5.544344 2.408805 3.569267 5.052492 5.324844 19 C 5.745511 3.563023 2.348516 4.834206 5.081103 20 C 5.089528 4.065813 1.350353 3.788114 4.036915 21 C 2.868366 4.858685 3.287814 2.400765 3.209202 22 C 1.744156 4.999238 4.711386 2.897269 3.853171 23 C 1.714746 5.954361 7.090690 4.492334 5.400895 24 C 2.544337 6.145731 6.715014 4.925366 5.887567 25 C 3.990143 7.181798 7.783829 6.380395 7.346503 26 C 4.704103 8.088018 9.118346 7.340033 8.292390 27 C 6.080046 9.175964 10.173199 8.675132 9.634576 28 C 6.766487 9.453898 10.071081 9.150081 10.118593 29 C 6.301430 8.702625 8.888071 8.409933 9.369520 30 C 4.984773 7.547485 7.664591 7.025163 7.983360 31 C 8.200488 10.720371 11.338256 10.581240 11.550127 32 H 7.355249 6.829681 5.304830 4.624437 3.686681 33 H 7.409138 7.283448 2.645072 4.952327 4.634894 34 H 2.936747 2.589538 4.465342 2.442851 2.777728 35 H 6.137786 2.691806 4.500753 6.010277 6.337983 36 H 3.746804 5.601660 3.115539 3.330552 4.068682 37 H 2.445986 6.533567 8.117853 5.261509 6.111751 38 H 4.425633 8.115789 9.442083 7.187687 8.107200 39 H 6.779940 9.955534 11.187294 9.467585 10.414209 40 H 7.129244 9.169718 9.041858 9.034076 9.976860 41 H 4.917898 7.102020 6.741488 6.579983 7.511049 42 H 5.279830 6.503943 2.253533 3.356070 3.545597 43 H 4.721278 6.969432 3.798882 2.592538 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624846 6.143113 0.000000 10 N 15.695938 14.237755 13.665489 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825357 15.431147 12 C 1.320421 2.198957 1.342420 7.192994 14.599598 13 C 3.609695 2.430551 1.454119 4.890615 12.329517 14 C 4.486902 2.878177 2.439436 3.775236 11.375942 15 C 4.932081 3.737520 3.277564 3.613911 11.001289 16 C 5.572767 4.240852 4.210744 4.032211 11.152852 17 C 6.167296 5.196812 5.145765 4.821194 11.389200 18 C 6.428442 5.860455 5.508016 5.077960 11.242621 19 C 5.632054 5.313758 4.699842 5.040470 11.474492 20 C 4.718765 4.221970 3.484206 4.549812 11.525542 21 C 5.785698 4.342548 3.762045 2.408835 9.953409 22 C 7.089235 5.399682 5.043877 1.299943 8.874827 23 C 9.190049 7.252023 7.174732 2.307193 7.768309 24 C 9.305658 7.567485 7.248439 1.377413 6.864475 25 C 10.635562 8.980051 8.574768 2.458903 5.389583 26 C 11.809491 10.034787 9.735401 3.740014 4.831799 27 C 13.046294 11.337762 10.970959 4.878485 3.509017 28 C 13.225433 11.689852 11.177902 5.072498 2.596077 29 C 12.197636 10.807790 10.191622 4.225048 3.510715 30 C 10.868235 9.433803 8.851373 2.839466 4.834405 31 C 14.588763 13.099158 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584426 16.196232 33 H 2.150754 3.226493 2.129907 7.328670 14.507678 34 H 5.889638 4.234812 4.478542 4.133292 11.245717 35 H 7.476223 6.945029 6.585438 5.462166 10.934925 36 H 6.035505 4.889725 4.040667 2.560894 9.709127 37 H 10.047584 8.027832 8.066937 3.350035 7.731950 38 H 11.843731 9.940940 9.778406 4.093740 5.635767 39 H 13.956265 12.175585 11.874111 5.844508 3.486047 40 H 12.523181 11.289857 10.572941 4.860291 3.488925 41 H 10.092459 8.809188 8.125915 2.464086 5.654172 42 H 3.931476 3.305228 2.068794 4.940715 12.119318 43 H 4.148920 2.782557 2.084950 5.094634 12.401762 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065746 3.617665 1.516418 0.000000 15 C 4.669389 4.121850 2.677887 1.554084 0.000000 16 C 5.076664 5.054660 3.893788 2.587353 1.485037 17 C 5.804692 5.750658 4.986984 3.821156 2.457553 18 C 6.367309 5.878478 5.296794 4.361677 2.818460 19 C 5.790394 4.924668 4.472741 3.852773 2.412781 20 C 4.842361 3.857268 3.148130 2.661753 1.475209 21 C 5.490173 4.794194 2.596799 1.472554 1.574314 22 C 6.620575 6.175856 3.877934 2.617416 2.674256 23 C 8.505921 8.401520 6.079234 4.784841 4.870480 24 C 8.805468 8.377699 6.027455 4.829451 4.733789 25 C 10.207317 9.648563 7.302167 6.183552 5.979425 26 C 11.287302 10.867331 8.478199 7.327593 7.201190 27 C 12.581957 12.060356 9.681332 8.578758 8.381059 28 C 12.897489 12.167669 9.859684 8.845015 8.525966 29 C 11.973644 11.100830 8.876567 7.932149 7.531747 30 C 10.607211 9.795982 7.550115 6.561639 6.195920 31 C 14.298461 13.507455 11.221005 10.243214 9.889706 32 H 1.080210 3.134448 4.462126 4.884483 5.443171 33 H 3.150011 1.080287 2.876186 4.058922 4.419176 34 H 5.158962 5.481563 4.171698 2.768381 2.226662 35 H 7.438338 6.928348 6.317246 5.342628 3.791065 36 H 5.962898 4.893759 2.760786 2.185909 2.209894 37 H 9.275911 9.324067 7.023688 5.725014 5.841734 38 H 11.208075 10.977461 8.574736 7.378826 7.371384 39 H 13.433036 12.999599 10.596329 9.473769 9.322410 40 H 12.409225 11.385427 9.264907 8.416922 7.934609 41 H 9.933498 8.985729 6.839087 5.935696 5.484836 42 H 4.143983 2.665994 1.087397 2.175499 2.896544 43 H 3.893547 3.176326 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746065 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726958 4.044949 3.616464 2.649924 22 C 3.095914 4.133867 4.643430 4.573453 3.880563 23 C 4.720565 5.567109 6.300248 6.604445 6.139451 24 C 4.841459 5.576964 5.999936 6.180775 5.785549 25 C 6.105067 6.668330 6.902498 7.107735 6.857856 26 C 7.184214 7.737119 8.085385 8.398116 8.165714 27 C 8.393863 8.844635 9.059891 9.373608 9.231189 28 C 8.669927 9.021858 9.011153 9.236479 9.178264 29 C 7.809813 8.134473 7.976017 8.089097 8.044966 30 C 6.494082 6.916431 6.853543 6.941259 6.801730 31 C 10.038480 10.319835 10.226140 10.455885 10.464151 32 H 5.612725 6.269291 6.959935 6.533166 5.690515 33 H 5.522165 6.127725 6.006419 4.885302 3.868614 34 H 1.082889 2.109503 3.402441 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330643 36 H 3.478941 4.381285 4.359021 3.684821 2.728059 37 H 5.538022 6.326386 7.149636 7.561290 7.141938 38 H 7.236488 7.864369 8.396479 8.771432 8.475801 39 H 9.260491 9.713356 10.000835 10.371266 10.228824 40 H 8.305087 8.541666 8.202127 8.234280 8.265150 41 H 5.936141 6.332368 6.118577 6.072558 5.934862 42 H 4.305812 5.242897 5.254455 4.231878 2.933979 43 H 4.676039 5.872259 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097032 4.721656 3.024831 2.507392 1.400824 27 C 7.281677 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486411 5.516680 4.953247 3.764001 2.421446 30 C 5.125059 4.130579 3.771789 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320225 7.339358 9.052712 9.475916 10.908695 33 H 4.999399 6.450236 8.783476 8.595306 9.769728 34 H 2.968773 3.076155 4.279154 4.701677 6.052666 35 H 4.842927 5.244568 6.653999 6.264944 6.981834 36 H 1.085542 2.129428 4.483872 3.906918 4.937875 37 H 4.931126 3.482382 1.080023 2.211394 2.944255 38 H 6.291925 4.839895 2.725378 2.734146 2.161375 39 H 8.227242 6.869127 5.071575 4.655328 3.406622 40 H 6.949367 6.155328 5.896410 4.634549 3.406265 41 H 4.466923 3.730116 4.035689 2.673466 2.145541 42 H 2.752523 4.145137 6.480888 6.199317 7.341428 43 H 3.077334 4.102059 6.081189 6.113101 7.381793 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926387 13.249439 13.639030 12.769225 11.391959 33 H 11.047010 12.169963 12.157111 11.016446 9.767267 34 H 6.985974 8.266543 8.714487 7.997218 6.665129 35 H 8.114388 8.972867 8.842771 7.825058 6.828438 36 H 6.256487 7.319960 7.303548 6.217665 4.927892 37 H 2.914794 4.248420 5.283669 5.309345 4.310933 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873379 3.395354 2.149167 1.083494 42 H 8.599611 9.713042 9.737728 8.653313 7.387269 43 H 8.470736 9.682889 9.934977 9.031891 7.721382 31 32 33 34 35 31 C 0.000000 32 H 15.054183 0.000000 33 H 13.448188 4.165531 0.000000 34 H 10.112851 5.561705 6.092750 0.000000 35 H 9.972574 8.003814 6.997616 4.185578 0.000000 36 H 8.622636 6.889626 4.865450 3.979354 5.083121 37 H 6.626401 9.743005 9.761301 4.968421 7.445097 38 H 4.587856 11.772495 11.255797 6.877773 8.490653 39 H 2.672164 14.060657 13.148273 9.052588 9.897721 40 H 2.673248 13.250272 11.202929 8.612482 7.985616 41 H 4.602988 10.766435 8.885866 6.258045 6.131348 42 H 11.045231 5.193493 2.568673 4.792612 6.215867 43 H 11.294514 4.798113 3.534789 4.763703 7.283344 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605893 2.255514 0.000000 39 H 8.319479 4.703007 2.462461 0.000000 40 H 6.540995 6.331134 4.957396 4.298185 0.000000 41 H 4.124330 4.781606 4.293615 4.957497 2.485961 42 H 2.492205 7.489583 8.827428 10.680017 8.921704 43 H 3.227043 6.963877 8.499297 10.550141 9.473377 41 42 43 41 H 0.000000 42 H 6.571578 0.000000 43 H 7.097917 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256887 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7047312950 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000008 0.000010 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2412 1998. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2494 1721. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001570 -0.000000411 -0.000000076 2 9 -0.000000685 -0.000002027 0.000000383 3 9 -0.000001752 0.000001368 -0.000000047 4 8 0.000001102 0.000000846 -0.000000270 5 1 0.000001140 0.000000913 -0.000000270 6 7 -0.000000562 0.000002460 -0.000000434 7 7 0.000000544 0.000001809 -0.000000409 8 7 -0.000000125 0.000002115 -0.000000309 9 7 0.000000204 -0.000000182 -0.000000033 10 7 -0.000000189 -0.000002285 0.000000373 11 6 0.000000242 0.000002046 -0.000000371 12 6 -0.000000722 0.000002586 -0.000000353 13 6 -0.000000076 0.000002059 -0.000000261 14 6 0.000000156 0.000001032 -0.000000137 15 6 -0.000000515 0.000000305 -0.000000011 16 6 -0.000000188 -0.000000599 0.000000148 17 6 -0.000000757 -0.000001123 0.000000316 18 6 -0.000001859 -0.000001077 0.000000369 19 6 -0.000002189 -0.000000048 0.000000210 20 6 -0.000001348 0.000000342 0.000000105 21 6 0.000000003 0.000000625 -0.000000161 22 6 0.000000481 0.000000076 -0.000000072 23 6 0.000001587 -0.000000974 0.000000003 24 6 0.000000825 -0.000000738 0.000000060 25 6 0.000000601 -0.000001071 0.000000153 26 6 0.000001270 -0.000001554 0.000000086 27 6 0.000001013 -0.000002018 0.000000147 28 6 0.000000223 -0.000001708 0.000000169 29 6 -0.000000373 -0.000001131 0.000000152 30 6 -0.000000229 -0.000000934 0.000000149 31 6 -0.000000116 -0.000001876 0.000000647 32 1 0.000000616 0.000001882 -0.000000377 33 1 -0.000001354 0.000002878 -0.000000352 34 1 0.000000484 -0.000000712 0.000000072 35 1 -0.000002153 -0.000001631 0.000000487 36 1 -0.000000585 0.000000982 -0.000000127 37 1 0.000002173 -0.000001366 0.000000018 38 1 0.000001922 -0.000001654 0.000000091 39 1 0.000001519 -0.000002225 0.000000259 40 1 -0.000001113 -0.000001065 0.000000336 41 1 -0.000000727 -0.000000542 0.000000184 42 1 -0.000000636 0.000002212 -0.000000345 43 1 0.000000575 0.000002414 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002878 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 0.000000287 RMS 0.000000041 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 84 DE= -6.37D-12 DEPred=-2.25D-11 R= 2.83D-01 Trust test= 2.83D-01 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00156 0.00222 0.00320 0.01045 0.01116 Eigenvalues --- 0.01311 0.01574 0.01605 0.01696 0.01801 Eigenvalues --- 0.01854 0.01895 0.01970 0.02055 0.02093 Eigenvalues --- 0.02115 0.02147 0.02155 0.02189 0.02198 Eigenvalues --- 0.02208 0.02222 0.02269 0.02402 0.02426 Eigenvalues --- 0.02508 0.02560 0.02576 0.02621 0.02733 Eigenvalues --- 0.03273 0.03423 0.04772 0.05380 0.05787 Eigenvalues --- 0.05914 0.06043 0.06602 0.07390 0.07546 Eigenvalues --- 0.08259 0.09125 0.09440 0.10228 0.12367 Eigenvalues --- 0.13135 0.14043 0.15808 0.15888 0.15995 Eigenvalues --- 0.16002 0.16006 0.16011 0.16079 0.16122 Eigenvalues --- 0.16685 0.16994 0.17830 0.20712 0.21599 Eigenvalues --- 0.21999 0.22217 0.22890 0.23157 0.23750 Eigenvalues --- 0.23842 0.24284 0.24409 0.24598 0.24983 Eigenvalues --- 0.25068 0.25611 0.26116 0.26867 0.28561 Eigenvalues --- 0.29511 0.29995 0.31062 0.31504 0.33004 Eigenvalues --- 0.33238 0.33552 0.34361 0.34679 0.35005 Eigenvalues --- 0.35135 0.35240 0.35286 0.35407 0.35415 Eigenvalues --- 0.35449 0.35562 0.35581 0.35749 0.35929 Eigenvalues --- 0.36083 0.36295 0.37217 0.40109 0.42273 Eigenvalues --- 0.42512 0.43899 0.45796 0.46078 0.46423 Eigenvalues --- 0.47084 0.47847 0.48275 0.48918 0.49642 Eigenvalues --- 0.50955 0.51094 0.52082 0.53075 0.54171 Eigenvalues --- 0.55029 0.55547 0.57118 0.59045 0.60962 Eigenvalues --- 0.64814 0.67863 1.30022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-2.66948726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56442843D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 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2.09585 A7 2.27656 -0.00000 0.00000 -0.00000 -0.00000 2.27656 A8 1.95004 0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 -0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90266 A18 1.95982 -0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97810 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00005 0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 -0.00000 0.00000 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0.00000 -0.00597 D96 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12777 -0.00000 0.00000 0.00000 0.00000 3.12777 D100 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 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 0.000029 0.000004 NO Predicted change in Energy=-1.355677D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584636 5.330257 7.265211 2 9 0 -1.125427 7.963643 3.821219 3 9 0 3.877689 9.621056 3.833764 4 8 0 3.100396 5.639148 4.899514 5 1 0 3.273692 5.388920 3.970154 6 7 0 5.295568 7.402827 0.961021 7 7 0 4.412894 6.002094 2.487240 8 7 0 4.967173 7.072503 3.096494 9 7 0 2.037911 7.548864 8.475188 10 7 0 -0.336787 9.378610 15.477748 11 6 0 4.632051 6.248122 1.207815 12 6 0 5.484377 7.896149 2.171184 13 6 0 4.926704 7.188472 4.545416 14 6 0 3.519860 6.944327 5.056011 15 6 0 2.407632 8.020046 4.911253 16 6 0 1.048154 7.531971 4.566379 17 6 0 0.103970 8.391331 4.139983 18 6 0 0.340256 9.823149 4.264337 19 6 0 1.629365 10.190998 4.202187 20 6 0 2.656446 9.360464 4.347682 21 6 0 3.044766 7.597292 6.287408 22 6 0 2.261844 6.935270 7.351263 23 6 0 0.958178 5.544109 8.847037 24 6 0 1.299529 6.773128 9.341383 25 6 0 0.947520 7.316334 10.666804 26 6 0 0.338348 6.517523 11.643082 27 6 0 0.004328 7.043577 12.880737 28 6 0 0.282828 8.386620 13.160066 29 6 0 0.896403 9.193138 12.195985 30 6 0 1.225017 8.657216 10.959802 31 6 0 -0.060402 8.936576 14.444093 32 1 0 4.301060 5.570774 0.434189 33 1 0 5.970537 8.826996 2.424544 34 1 0 0.817721 6.479340 4.673699 35 1 0 -0.478060 10.458557 4.597195 36 1 0 3.667888 8.390621 6.688347 37 1 0 0.377312 4.763374 9.315542 38 1 0 0.129589 5.472160 11.442403 39 1 0 -0.466163 6.422515 13.634574 40 1 0 1.110376 10.232212 12.420022 41 1 0 1.700257 9.271551 10.204356 42 1 0 5.298526 8.173804 4.816159 43 1 0 5.571039 6.420360 4.982514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112754 0.000000 3 F 5.953475 5.270516 0.000000 4 O 2.826564 4.942022 4.194711 0.000000 5 H 3.703208 5.099375 4.277194 0.977934 0.000000 6 N 7.603247 7.051555 3.896611 4.841598 4.147130 7 N 5.592800 6.024963 3.898263 2.770098 1.967942 8 N 5.644039 6.199930 2.868042 2.964835 2.542757 9 N 2.567434 5.642533 5.405698 4.190625 5.146634 10 N 9.355575 11.768549 12.385594 11.734430 12.703460 11 C 6.842607 6.551446 4.340663 4.042952 3.195917 12 C 6.909478 6.812979 2.884601 4.268630 3.796001 13 C 4.692511 6.144399 2.743054 2.420990 2.510332 14 C 3.351250 4.913493 2.964254 1.379831 1.912845 15 C 3.667888 3.697818 2.425960 2.479665 2.925500 16 C 3.524067 2.337961 3.592669 2.811665 3.146613 17 C 4.618397 1.340128 3.980823 4.138837 4.369262 18 C 5.544348 2.408805 3.569267 5.052493 5.324845 19 C 5.745513 3.563022 2.348516 4.834205 5.081103 20 C 5.089530 4.065813 1.350353 3.788114 4.036915 21 C 2.868367 4.858684 3.287817 2.400766 3.209203 22 C 1.744156 4.999237 4.711390 2.897270 3.853171 23 C 1.714746 5.954360 7.090694 4.492334 5.400896 24 C 2.544338 6.145727 6.715018 4.925367 5.887568 25 C 3.990144 7.181793 7.783833 6.380397 7.346504 26 C 4.704103 8.087981 9.118349 7.340038 8.292395 27 C 6.080047 9.175933 10.173202 8.675136 9.634579 28 C 6.766489 9.453896 10.071085 9.150083 10.118594 29 C 6.301432 8.702653 8.888077 8.409930 9.369519 30 C 4.984775 7.547516 7.664598 7.025160 7.983358 31 C 8.200490 10.720371 11.338261 10.581242 11.550128 32 H 7.355248 6.829682 5.304822 4.624435 3.686680 33 H 7.409141 7.283460 2.645080 4.952329 4.634895 34 H 2.936748 2.589537 4.465341 2.442851 2.777730 35 H 6.137791 2.691806 4.500753 6.010279 6.337984 36 H 3.746803 5.601661 3.115546 3.330551 4.068682 37 H 2.445985 6.533570 8.117856 5.261508 6.111750 38 H 4.425633 8.115726 9.442085 7.187696 8.107208 39 H 6.779941 9.955484 11.187296 9.467592 10.414214 40 H 7.129246 9.169767 9.041866 9.034072 9.976857 41 H 4.917899 7.102081 6.741498 6.579977 7.511045 42 H 5.279828 6.503941 2.253534 3.356070 3.545597 43 H 4.721275 6.969433 3.798883 2.592539 2.714138 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191237 6.624844 6.143114 0.000000 10 N 15.695939 14.237753 13.665488 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825357 15.431147 12 C 1.320421 2.198957 1.342420 7.192996 14.599598 13 C 3.609695 2.430552 1.454119 4.890615 12.329514 14 C 4.486903 2.878176 2.439437 3.775236 11.375942 15 C 4.932085 3.737518 3.277566 3.613909 11.001288 16 C 5.572774 4.240851 4.210747 4.032207 11.152852 17 C 6.167304 5.196811 5.145768 4.821191 11.389200 18 C 6.428450 5.860453 5.508019 5.077959 11.242623 19 C 5.632059 5.313755 4.699844 5.040469 11.474494 20 C 4.718768 4.221966 3.484207 4.549812 11.525543 21 C 5.785700 4.342546 3.762045 2.408835 9.953409 22 C 7.089237 5.399680 5.043877 1.299943 8.874827 23 C 9.190050 7.252022 7.174731 2.307193 7.768311 24 C 9.305661 7.567484 7.248440 1.377413 6.864476 25 C 10.635564 8.980050 8.574768 2.458903 5.389584 26 C 11.809497 10.034790 9.735409 3.740017 4.831800 27 C 13.046299 11.337765 10.970965 4.878487 3.509017 28 C 13.225434 11.689851 11.177901 5.072498 2.596077 29 C 12.197634 10.807784 10.191614 4.225046 3.510715 30 C 10.868233 9.433797 8.851365 2.839462 4.834405 31 C 14.588764 13.099156 12.550669 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584425 16.196231 33 H 2.150754 3.226493 2.129907 7.328674 14.507679 34 H 5.889645 4.234812 4.478546 4.133288 11.245716 35 H 7.476231 6.945027 6.585441 5.462166 10.934929 36 H 6.035506 4.889723 4.040666 2.560894 9.709125 37 H 10.047585 8.027829 8.066936 3.350035 7.731955 38 H 11.843740 9.940949 9.778421 4.093746 5.635767 39 H 13.956271 12.175591 11.874122 5.844512 3.486047 40 H 12.523176 11.289848 10.572928 4.860287 3.488926 41 H 10.092454 8.809178 8.125900 2.464078 5.654173 42 H 3.931476 3.305228 2.068794 4.940713 12.119314 43 H 4.148919 2.782559 2.084950 5.094633 12.401757 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065745 3.617667 1.516418 0.000000 15 C 4.669391 4.121855 2.677886 1.554084 0.000000 16 C 5.076667 5.054667 3.893788 2.587353 1.485037 17 C 5.804695 5.750666 4.986984 3.821156 2.457553 18 C 6.367311 5.878486 5.296794 4.361679 2.818461 19 C 5.790393 4.924674 4.472741 3.852773 2.412780 20 C 4.842360 3.857272 3.148129 2.661753 1.475209 21 C 5.490173 4.794196 2.596798 1.472554 1.574313 22 C 6.620574 6.175858 3.877933 2.617416 2.674255 23 C 8.505921 8.401522 6.079232 4.784841 4.870480 24 C 8.805468 8.377701 6.027455 4.829451 4.733788 25 C 10.207317 9.648565 7.302167 6.183552 5.979423 26 C 11.287305 10.867339 8.478210 7.327597 7.201182 27 C 12.581959 12.060362 9.681341 8.578762 8.381052 28 C 12.897489 12.167670 9.859682 8.845015 8.525965 29 C 11.973641 11.100825 8.876554 7.932144 7.531752 30 C 10.607208 9.795977 7.550102 6.561634 6.195927 31 C 14.298461 13.507456 11.221003 10.243214 9.889705 32 H 1.080210 3.134448 4.462126 4.884482 5.443171 33 H 3.150011 1.080287 2.876186 4.058926 4.419184 34 H 5.158966 5.481569 4.171698 2.768380 2.226662 35 H 7.438340 6.928356 6.317247 5.342629 3.791066 36 H 5.962897 4.893760 2.760784 2.185909 2.209894 37 H 9.275911 9.324067 7.023686 5.725012 5.841735 38 H 11.208081 10.977476 8.574757 7.378836 7.371372 39 H 13.433040 12.999609 10.596344 9.473775 9.322400 40 H 12.409220 11.385418 9.264886 8.416915 7.934618 41 H 9.933493 8.985719 6.839062 5.935687 5.484850 42 H 4.143982 2.665994 1.087397 2.175499 2.896542 43 H 3.893548 3.176324 1.093718 2.118320 3.545591 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416991 1.456502 0.000000 19 C 2.746064 2.359980 1.342005 0.000000 20 C 2.444958 2.738155 2.363421 1.328853 0.000000 21 C 2.636791 3.726957 4.044950 3.616464 2.649925 22 C 3.095912 4.133866 4.643431 4.573453 3.880564 23 C 4.720564 5.567108 6.300249 6.604446 6.139452 24 C 4.841456 5.576962 5.999935 6.180774 5.785550 25 C 6.105064 6.668326 6.902497 7.107734 6.857857 26 C 7.184194 7.737090 8.085359 8.398099 8.165706 27 C 8.393846 8.844611 9.059868 9.373593 9.231182 28 C 8.669925 9.021856 9.011154 9.236479 9.178265 29 C 7.809827 8.134495 7.976042 8.089114 8.044975 30 C 6.494098 6.916456 6.853572 6.941279 6.801741 31 C 10.038478 10.319835 10.226142 10.455886 10.464152 32 H 5.612726 6.269292 6.959935 6.533164 5.690512 33 H 5.522174 6.127736 6.006432 4.885313 3.868623 34 H 1.082889 2.109502 3.402441 3.828511 3.433376 35 H 3.300785 2.195729 1.088200 2.160755 3.330644 36 H 3.478941 4.381286 4.359024 3.684823 2.728062 37 H 5.538023 6.326388 7.149641 7.561292 7.141941 38 H 7.236455 7.864321 8.396434 8.771402 8.475788 39 H 9.260465 9.713318 10.000798 10.371241 10.228812 40 H 8.305111 8.541705 8.202171 8.234310 8.265165 41 H 5.936174 6.332419 6.118634 6.072598 5.934883 42 H 4.305810 5.242895 5.254454 4.231876 2.933977 43 H 4.676039 5.872259 6.281388 5.510301 4.188326 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540167 1.475033 0.000000 26 C 6.097036 4.721659 3.024829 2.507393 1.400824 27 C 7.281680 5.973541 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209432 4.268416 2.793507 29 C 6.486407 5.516678 4.953250 3.764002 2.421447 30 C 5.125055 4.130577 3.771792 2.484878 1.400292 31 C 8.829908 7.726985 6.623699 5.706800 4.231904 32 H 6.320223 7.339357 9.052711 9.475915 10.908695 33 H 4.999402 6.450239 8.783479 8.595310 9.769731 34 H 2.968771 3.076152 4.279151 4.701673 6.052662 35 H 4.842928 5.244570 6.654001 6.264944 6.981833 36 H 1.085542 2.129428 4.483871 3.906918 4.937875 37 H 4.931126 3.482382 1.080023 2.211394 2.944257 38 H 6.291933 4.839900 2.725374 2.734147 2.161375 39 H 8.227246 6.869130 5.071574 4.655329 3.406622 40 H 6.949361 6.155325 5.896414 4.634550 3.406265 41 H 4.466915 3.730111 4.035693 2.673466 2.145541 42 H 2.752521 4.145136 6.480886 6.199316 7.341427 43 H 3.077332 4.102057 6.081187 6.113100 7.381792 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407872 1.399768 0.000000 29 C 2.788555 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724330 32 H 11.926387 13.249439 13.639029 12.769223 11.391958 33 H 11.047020 12.169971 12.157113 11.016440 9.767262 34 H 6.985954 8.266526 8.714485 7.997230 6.665143 35 H 8.114357 8.972840 8.842772 7.825090 6.828474 36 H 6.256495 7.319966 7.303547 6.217656 4.927882 37 H 2.914790 4.248419 5.283673 5.309352 4.310939 38 H 1.084729 2.133974 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599622 9.713051 9.737725 8.653298 7.387253 43 H 8.470753 9.682903 9.934974 9.031871 7.721360 31 32 33 34 35 31 C 0.000000 32 H 15.054182 0.000000 33 H 13.448189 4.165531 0.000000 34 H 10.112849 5.561707 6.092758 0.000000 35 H 9.972576 8.003814 6.997629 4.185579 0.000000 36 H 8.622634 6.889625 4.865453 3.979353 5.083125 37 H 6.626406 9.743004 9.761303 4.968421 7.445104 38 H 4.587856 11.772497 11.255815 6.877739 8.490598 39 H 2.672164 14.060657 13.148286 9.052562 9.897676 40 H 2.673249 13.250270 11.202918 8.612503 7.985673 41 H 4.602989 10.766434 8.885853 6.258073 6.131419 42 H 11.045227 5.193493 2.568673 4.792610 6.215865 43 H 11.294510 4.798115 3.534785 4.763704 7.283344 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605908 2.255500 0.000000 39 H 8.319489 4.703004 2.462461 0.000000 40 H 6.540980 6.331142 4.957396 4.298186 0.000000 41 H 4.124310 4.781614 4.293615 4.957497 2.485961 42 H 2.492203 7.489581 8.827451 10.680032 8.921679 43 H 3.227038 6.963873 8.499331 10.550164 9.473344 41 42 43 41 H 0.000000 42 H 6.571548 0.000000 43 H 7.097878 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256885 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7045673231 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000039 -0.000029 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2103. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 3322 2664. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2103. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3294 2688. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001556 -0.000000314 -0.000000121 2 9 -0.000000656 -0.000002030 0.000000396 3 9 -0.000001795 0.000001307 0.000000043 4 8 0.000000997 0.000000713 -0.000000090 5 1 0.000001148 0.000000946 -0.000000393 6 7 -0.000000610 0.000002563 -0.000000408 7 7 0.000000648 0.000001900 -0.000000348 8 7 -0.000000233 0.000002204 -0.000000481 9 7 0.000000258 -0.000000293 -0.000000072 10 7 -0.000000240 -0.000002267 0.000000336 11 6 0.000000186 0.000001932 -0.000000337 12 6 -0.000000650 0.000002429 -0.000000164 13 6 0.000000035 0.000001969 -0.000000406 14 6 0.000000334 0.000001273 -0.000000278 15 6 -0.000000594 0.000000201 -0.000000163 16 6 -0.000000310 -0.000000562 0.000000131 17 6 -0.000000794 -0.000001098 0.000000313 18 6 -0.000001814 -0.000001399 0.000000371 19 6 -0.000001878 0.000000027 0.000000156 20 6 -0.000001449 0.000000507 0.000000046 21 6 -0.000000181 0.000000525 0.000000197 22 6 0.000000547 0.000000088 -0.000000086 23 6 0.000001637 -0.000000888 0.000000025 24 6 0.000000745 -0.000000781 0.000000083 25 6 0.000000619 -0.000001054 0.000000160 26 6 0.000001306 -0.000001489 0.000000148 27 6 0.000001117 -0.000001682 0.000000269 28 6 0.000000156 -0.000001783 0.000000162 29 6 -0.000000546 -0.000001261 0.000000337 30 6 -0.000000295 -0.000000939 0.000000188 31 6 0.000000053 -0.000002031 0.000000365 32 1 0.000000610 0.000001896 -0.000000456 33 1 -0.000001380 0.000002876 -0.000000396 34 1 0.000000505 -0.000000763 0.000000090 35 1 -0.000002226 -0.000001515 0.000000544 36 1 -0.000000535 0.000001084 -0.000000168 37 1 0.000002132 -0.000001391 0.000000043 38 1 0.000001974 -0.000001740 0.000000095 39 1 0.000001589 -0.000002238 0.000000211 40 1 -0.000001159 -0.000001070 0.000000279 41 1 -0.000000766 -0.000000502 0.000000148 42 1 -0.000000611 0.000002255 -0.000000324 43 1 0.000000569 0.000002396 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002876 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 0.000000207 RMS 0.000000055 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 85 DE= -1.27D-11 DEPred=-1.36D-11 R= 9.39D-01 Trust test= 9.39D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00096 0.00240 0.00348 0.01039 0.01132 Eigenvalues --- 0.01325 0.01570 0.01601 0.01711 0.01802 Eigenvalues --- 0.01847 0.01895 0.01968 0.02059 0.02093 Eigenvalues --- 0.02114 0.02146 0.02155 0.02188 0.02198 Eigenvalues --- 0.02208 0.02222 0.02268 0.02396 0.02427 Eigenvalues --- 0.02508 0.02561 0.02574 0.02620 0.02731 Eigenvalues --- 0.03273 0.03457 0.04744 0.05408 0.05807 Eigenvalues --- 0.05932 0.06088 0.06615 0.07395 0.07595 Eigenvalues --- 0.08296 0.09137 0.09442 0.10570 0.12509 Eigenvalues --- 0.13188 0.14189 0.15812 0.15891 0.15997 Eigenvalues --- 0.16003 0.16007 0.16011 0.16083 0.16134 Eigenvalues --- 0.16661 0.17082 0.17848 0.20720 0.21715 Eigenvalues --- 0.22003 0.22217 0.22885 0.23161 0.23763 Eigenvalues --- 0.23846 0.24294 0.24412 0.24608 0.24982 Eigenvalues --- 0.25097 0.25630 0.26137 0.26929 0.28613 Eigenvalues --- 0.29692 0.30049 0.31159 0.31649 0.33047 Eigenvalues --- 0.33255 0.33593 0.34361 0.34672 0.35018 Eigenvalues --- 0.35139 0.35244 0.35287 0.35407 0.35417 Eigenvalues --- 0.35450 0.35566 0.35588 0.35747 0.35932 Eigenvalues --- 0.36083 0.36308 0.37238 0.40172 0.42286 Eigenvalues --- 0.42514 0.43998 0.45796 0.46150 0.46405 Eigenvalues --- 0.47090 0.47856 0.48357 0.49059 0.49661 Eigenvalues --- 0.50939 0.51278 0.52135 0.53085 0.54207 Eigenvalues --- 0.55076 0.55577 0.57130 0.59045 0.60989 Eigenvalues --- 0.64828 0.67828 1.30031 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-6.27727784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37957 0.62043 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 -0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 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-0.00131 D109 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 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=-2.495345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584627 5.330260 7.265208 2 9 0 -1.125422 7.963658 3.821213 3 9 0 3.877702 9.621054 3.833777 4 8 0 3.100390 5.639146 4.899513 5 1 0 3.273684 5.388919 3.970153 6 7 0 5.295564 7.402827 0.961022 7 7 0 4.412889 6.002091 2.487239 8 7 0 4.967171 7.072498 3.096494 9 7 0 2.037912 7.548862 8.475189 10 7 0 -0.336791 9.378609 15.477747 11 6 0 4.632045 6.248122 1.207813 12 6 0 5.484376 7.896145 2.171186 13 6 0 4.926704 7.188463 4.545416 14 6 0 3.519859 6.944324 5.056012 15 6 0 2.407635 8.020047 4.911254 16 6 0 1.048156 7.531978 4.566378 17 6 0 0.103976 8.391341 4.139980 18 6 0 0.340268 9.823158 4.264336 19 6 0 1.629379 10.191004 4.202188 20 6 0 2.656455 9.360465 4.347686 21 6 0 3.044767 7.597290 6.287409 22 6 0 2.261842 6.935269 7.351263 23 6 0 0.958170 5.544112 8.847034 24 6 0 1.299527 6.773129 9.341383 25 6 0 0.947519 7.316333 10.666804 26 6 0 0.338377 6.517514 11.643093 27 6 0 0.004357 7.043567 12.880748 28 6 0 0.282826 8.386619 13.160066 29 6 0 0.896372 9.193146 12.195974 30 6 0 1.224986 8.657224 10.959791 31 6 0 -0.060404 8.936574 14.444093 32 1 0 4.301052 5.570777 0.434186 33 1 0 5.970538 8.826991 2.424547 34 1 0 0.817719 6.479347 4.673696 35 1 0 -0.478046 10.458569 4.597192 36 1 0 3.667891 8.390616 6.688348 37 1 0 0.377298 4.763380 9.315538 38 1 0 0.129645 5.472143 11.442423 39 1 0 -0.466110 6.422498 13.634595 40 1 0 1.110322 10.232226 12.420002 41 1 0 1.700205 9.271566 10.204336 42 1 0 5.298532 8.173792 4.816162 43 1 0 5.571036 6.420346 4.982511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112754 0.000000 3 F 5.953472 5.270519 0.000000 4 O 2.826564 4.942021 4.194711 0.000000 5 H 3.703208 5.099372 4.277196 0.977934 0.000000 6 N 7.603247 7.051545 3.896612 4.841598 4.147130 7 N 5.592801 6.024958 3.898267 2.770099 1.967944 8 N 5.644039 6.199925 2.868043 2.964835 2.542757 9 N 2.567434 5.642537 5.405693 4.190624 5.146634 10 N 9.355574 11.768552 12.385588 11.734429 12.703460 11 C 6.842607 6.551439 4.340667 4.042953 3.195918 12 C 6.909477 6.812971 2.884600 4.268630 3.796001 13 C 4.692512 6.144398 2.743052 2.420989 2.510331 14 C 3.351250 4.913492 2.964253 1.379832 1.912845 15 C 3.667888 3.697818 2.425959 2.479664 2.925499 16 C 3.524067 2.337960 3.592670 2.811664 3.146611 17 C 4.618397 1.340128 3.980824 4.138836 4.369259 18 C 5.544348 2.408805 3.569267 5.052492 5.324842 19 C 5.745514 3.563023 2.348516 4.834206 5.081102 20 C 5.089529 4.065813 1.350353 3.788113 4.036914 21 C 2.868366 4.858685 3.287813 2.400765 3.209202 22 C 1.744156 4.999239 4.711386 2.897270 3.853171 23 C 1.714746 5.954363 7.090690 4.492334 5.400895 24 C 2.544337 6.145731 6.715013 4.925366 5.887567 25 C 3.990143 7.181798 7.783828 6.380396 7.346503 26 C 4.704103 8.088006 9.118345 7.340035 8.292392 27 C 6.080047 9.175955 10.173197 8.675133 9.634577 28 C 6.766488 9.453900 10.071079 9.150082 10.118594 29 C 6.301431 8.702638 8.888070 8.409932 9.369519 30 C 4.984774 7.547499 7.664591 7.025162 7.983359 31 C 8.200489 10.720374 11.338255 10.581241 11.550127 32 H 7.355249 6.829675 5.304827 4.624437 3.686681 33 H 7.409139 7.283451 2.645075 4.952328 4.634895 34 H 2.936747 2.589537 4.465342 2.442850 2.777728 35 H 6.137791 2.691806 4.500753 6.010278 6.337981 36 H 3.746803 5.601661 3.115538 3.330551 4.068682 37 H 2.445986 6.533571 8.117853 5.261509 6.111751 38 H 4.425633 8.115768 9.442081 7.187690 8.107203 39 H 6.779940 9.955517 11.187292 9.467588 10.414211 40 H 7.129245 9.169740 9.041858 9.034075 9.976859 41 H 4.917898 7.102045 6.741489 6.579980 7.511047 42 H 5.279829 6.503942 2.253532 3.356070 3.545597 43 H 4.721276 6.969431 3.798882 2.592538 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624845 6.143113 0.000000 10 N 15.695938 14.237754 13.665489 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825356 15.431147 12 C 1.320421 2.198957 1.342420 7.192995 14.599598 13 C 3.609695 2.430552 1.454119 4.890616 12.329516 14 C 4.486902 2.878176 2.439436 3.775236 11.375942 15 C 4.932082 3.737518 3.277564 3.613910 11.001288 16 C 5.572768 4.240849 4.210743 4.032209 11.152852 17 C 6.167295 5.196807 5.145763 4.821194 11.389202 18 C 6.428440 5.860449 5.508014 5.077962 11.242625 19 C 5.632052 5.313753 4.699840 5.040471 11.474495 20 C 4.718764 4.221966 3.484205 4.549811 11.525542 21 C 5.785698 4.342546 3.762045 2.408835 9.953409 22 C 7.089235 5.399681 5.043877 1.299943 8.874827 23 C 9.190050 7.252023 7.174731 2.307193 7.768310 24 C 9.305659 7.567484 7.248440 1.377413 6.864476 25 C 10.635562 8.980051 8.574768 2.458903 5.389583 26 C 11.809493 10.034788 9.735404 3.740015 4.831800 27 C 13.046296 11.337763 10.970962 4.878486 3.509017 28 C 13.225432 11.689852 11.177901 5.072498 2.596077 29 C 12.197635 10.807787 10.191619 4.225047 3.510715 30 C 10.868234 9.433801 8.851369 2.839465 4.834405 31 C 14.588763 13.099157 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584426 16.196232 33 H 2.150754 3.226493 2.129907 7.328671 14.507677 34 H 5.889640 4.234810 4.478543 4.133289 11.245716 35 H 7.476221 6.945023 6.585436 5.462170 10.934932 36 H 6.035505 4.889723 4.040666 2.560895 9.709127 37 H 10.047585 8.027831 8.066937 3.350035 7.731952 38 H 11.843734 9.940944 9.778412 4.093742 5.635767 39 H 13.956267 12.175588 11.874115 5.844510 3.486047 40 H 12.523178 11.289853 10.572936 4.860290 3.488926 41 H 10.092456 8.809184 8.125909 2.464083 5.654173 42 H 3.931476 3.305228 2.068794 4.940714 12.119317 43 H 4.148919 2.782558 2.084950 5.094635 12.401762 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065745 3.617666 1.516418 0.000000 15 C 4.669389 4.121851 2.677887 1.554084 0.000000 16 C 5.076662 5.054662 3.893787 2.587353 1.485037 17 C 5.804688 5.750658 4.986983 3.821155 2.457553 18 C 6.367304 5.878477 5.296793 4.361678 2.818460 19 C 5.790389 4.924667 4.472741 3.852773 2.412781 20 C 4.842358 3.857268 3.148130 2.661753 1.475209 21 C 5.490173 4.794194 2.596799 1.472554 1.574314 22 C 6.620574 6.175856 3.877934 2.617416 2.674255 23 C 8.505921 8.401521 6.079233 4.784841 4.870480 24 C 8.805468 8.377700 6.027455 4.829451 4.733789 25 C 10.207317 9.648563 7.302167 6.183552 5.979424 26 C 11.287304 10.867334 8.478203 7.327594 7.201187 27 C 12.581958 12.060358 9.681336 8.578760 8.381056 28 C 12.897489 12.167669 9.859684 8.845015 8.525965 29 C 11.973642 11.100827 8.876563 7.932147 7.531748 30 C 10.607209 9.795980 7.550111 6.561637 6.195922 31 C 14.298460 13.507455 11.221005 10.243214 9.889705 32 H 1.080210 3.134448 4.462126 4.884483 5.443169 33 H 3.150011 1.080287 2.876186 4.058924 4.419179 34 H 5.158963 5.481565 4.171697 2.768380 2.226661 35 H 7.438332 6.928347 6.317246 5.342629 3.791066 36 H 5.962897 4.893759 2.760786 2.185909 2.209894 37 H 9.275912 9.324067 7.023687 5.725013 5.841735 38 H 11.208077 10.977467 8.574744 7.378830 7.371379 39 H 13.433038 12.999602 10.596335 9.473772 9.322406 40 H 12.409222 11.385423 9.264900 8.416919 7.934611 41 H 9.933495 8.985724 6.839078 5.935693 5.484841 42 H 4.143983 2.665994 1.087397 2.175499 2.896544 43 H 3.893547 3.176325 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746065 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726958 4.044951 3.616466 2.649924 22 C 3.095913 4.133868 4.643432 4.573455 3.880563 23 C 4.720565 5.567111 6.300251 6.604447 6.139452 24 C 4.841458 5.576965 5.999938 6.180776 5.785549 25 C 6.105066 6.668330 6.902501 7.107736 6.857856 26 C 7.184207 7.737110 8.085378 8.398112 8.165710 27 C 8.393856 8.844628 9.059885 9.373605 9.231186 28 C 8.669926 9.021859 9.011157 9.236481 9.178264 29 C 7.809818 8.134483 7.976030 8.089106 8.044968 30 C 6.494088 6.916442 6.853557 6.941268 6.801734 31 C 10.038479 10.319837 10.226144 10.455887 10.464151 32 H 5.612722 6.269286 6.959929 6.533160 5.690511 33 H 5.522168 6.127727 6.006422 4.885304 3.868617 34 H 1.082889 2.109502 3.402441 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381286 4.359024 3.684823 2.728060 37 H 5.538024 6.326389 7.149641 7.561293 7.141940 38 H 7.236476 7.864353 8.396465 8.771422 8.475796 39 H 9.260481 9.713344 10.000824 10.371258 10.228819 40 H 8.305096 8.541683 8.202147 8.234293 8.265155 41 H 5.936153 6.332389 6.118602 6.072575 5.934869 42 H 4.305812 5.242896 5.254455 4.231878 2.933979 43 H 4.676038 5.872258 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097033 4.721657 3.024830 2.507392 1.400824 27 C 7.281678 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209431 4.268415 2.793507 29 C 6.486409 5.516679 4.953248 3.764002 2.421446 30 C 5.125058 4.130578 3.771790 2.484877 1.400292 31 C 8.829908 7.726985 6.623697 5.706800 4.231903 32 H 6.320224 7.339358 9.052712 9.475915 10.908695 33 H 4.999400 6.450237 8.783477 8.595307 9.769728 34 H 2.968772 3.076153 4.279152 4.701675 6.052663 35 H 4.842930 5.244572 6.654004 6.264949 6.981838 36 H 1.085542 2.129428 4.483871 3.906918 4.937876 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291928 4.839897 2.725376 2.734147 2.161375 39 H 8.227244 6.869128 5.071575 4.655329 3.406622 40 H 6.949365 6.155327 5.896411 4.634550 3.406265 41 H 4.466920 3.730114 4.035691 2.673466 2.145541 42 H 2.752522 4.145137 6.480887 6.199317 7.341428 43 H 3.077334 4.102059 6.081189 6.113101 7.381794 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724329 32 H 11.926387 13.249439 13.639030 12.769224 11.391958 33 H 11.047013 12.169966 12.157111 11.016443 9.767265 34 H 6.985966 8.266535 8.714485 7.997221 6.665133 35 H 8.114381 8.972862 8.842777 7.825075 6.828457 36 H 6.256490 7.319962 7.303548 6.217662 4.927889 37 H 2.914792 4.248419 5.283671 5.309348 4.310935 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392550 3.873379 3.395354 2.149167 1.083494 42 H 8.599615 9.713046 9.737727 8.653307 7.387263 43 H 8.470744 9.682896 9.934978 9.031885 7.721375 31 32 33 34 35 31 C 0.000000 32 H 15.054183 0.000000 33 H 13.448188 4.165531 0.000000 34 H 10.112849 5.561705 6.092753 0.000000 35 H 9.972580 8.003807 6.997619 4.185578 0.000000 36 H 8.622635 6.889625 4.865450 3.979353 5.083125 37 H 6.626403 9.743005 9.761302 4.968421 7.445104 38 H 4.587856 11.772496 11.255804 6.877759 8.490637 39 H 2.672165 14.060657 13.148277 9.052577 9.897709 40 H 2.673249 13.250270 11.202924 8.612489 7.985643 41 H 4.602988 10.766434 8.885860 6.258054 6.131380 42 H 11.045230 5.193493 2.568673 4.792611 6.215868 43 H 11.294514 4.798113 3.534787 4.763703 7.283344 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605899 2.255509 0.000000 39 H 8.319483 4.703006 2.462461 0.000000 40 H 6.540990 6.331137 4.957396 4.298186 0.000000 41 H 4.124322 4.781609 4.293615 4.957497 2.485961 42 H 2.492205 7.489582 8.827437 10.680023 8.921695 43 H 3.227042 6.963876 8.499311 10.550151 9.473366 41 42 43 41 H 0.000000 42 H 6.571567 0.000000 43 H 7.097904 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256887 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7047130668 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3015. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2669 633. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3015. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2137 414. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001549 -0.000000392 -0.000000049 2 9 -0.000000587 -0.000002002 0.000000416 3 9 -0.000001663 0.000001377 -0.000000067 4 8 0.000001056 0.000000781 -0.000000202 5 1 0.000001143 0.000000943 -0.000000314 6 7 -0.000000589 0.000002472 -0.000000358 7 7 0.000000518 0.000001753 -0.000000432 8 7 -0.000000137 0.000002141 -0.000000329 9 7 0.000000249 -0.000000154 -0.000000090 10 7 -0.000000208 -0.000002269 0.000000378 11 6 0.000000256 0.000002075 -0.000000351 12 6 -0.000000681 0.000002573 -0.000000447 13 6 -0.000000031 0.000002000 -0.000000275 14 6 0.000000244 0.000001067 -0.000000170 15 6 -0.000000546 0.000000179 0.000000009 16 6 -0.000000283 -0.000000578 0.000000099 17 6 -0.000000839 -0.000001062 0.000000274 18 6 -0.000001885 -0.000001207 0.000000404 19 6 -0.000002222 0.000000055 0.000000183 20 6 -0.000001356 0.000000386 0.000000124 21 6 -0.000000077 0.000000602 -0.000000072 22 6 0.000000510 0.000000074 -0.000000034 23 6 0.000001597 -0.000001032 -0.000000030 24 6 0.000000824 -0.000000778 -0.000000020 25 6 0.000000608 -0.000001058 0.000000160 26 6 0.000001193 -0.000001588 0.000000241 27 6 0.000001070 -0.000001656 0.000000253 28 6 0.000000171 -0.000001651 0.000000323 29 6 -0.000000535 -0.000001319 0.000000432 30 6 -0.000000215 -0.000000795 0.000000241 31 6 0.000000041 -0.000002108 0.000000130 32 1 0.000000605 0.000001894 -0.000000379 33 1 -0.000001346 0.000002873 -0.000000350 34 1 0.000000497 -0.000000747 0.000000087 35 1 -0.000002132 -0.000001622 0.000000477 36 1 -0.000000572 0.000001033 -0.000000143 37 1 0.000002171 -0.000001361 0.000000024 38 1 0.000001922 -0.000001682 0.000000062 39 1 0.000001547 -0.000002213 0.000000171 40 1 -0.000001108 -0.000001128 0.000000279 41 1 -0.000000712 -0.000000545 0.000000153 42 1 -0.000000618 0.000002262 -0.000000330 43 1 0.000000569 0.000002410 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002873 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 0.000000286 RMS 0.000000047 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 86 DE= 1.09D-11 DEPred=-2.50D-11 R=-4.37D-01 Trust test=-4.37D-01 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00178 0.00224 0.00323 0.01051 0.01111 Eigenvalues --- 0.01309 0.01577 0.01604 0.01694 0.01801 Eigenvalues --- 0.01850 0.01893 0.01969 0.02054 0.02092 Eigenvalues --- 0.02115 0.02147 0.02155 0.02189 0.02198 Eigenvalues --- 0.02208 0.02222 0.02271 0.02401 0.02427 Eigenvalues --- 0.02508 0.02560 0.02573 0.02620 0.02731 Eigenvalues --- 0.03278 0.03420 0.04776 0.05374 0.05786 Eigenvalues --- 0.05930 0.06021 0.06606 0.07387 0.07531 Eigenvalues --- 0.08272 0.09114 0.09419 0.10254 0.12373 Eigenvalues --- 0.13140 0.14010 0.15803 0.15886 0.15994 Eigenvalues --- 0.16003 0.16006 0.16012 0.16079 0.16129 Eigenvalues --- 0.16665 0.17017 0.17833 0.20720 0.21580 Eigenvalues --- 0.21997 0.22207 0.22887 0.23148 0.23756 Eigenvalues --- 0.23839 0.24297 0.24409 0.24599 0.24980 Eigenvalues --- 0.25073 0.25608 0.26111 0.26872 0.28580 Eigenvalues --- 0.29578 0.30003 0.31007 0.31511 0.33006 Eigenvalues --- 0.33231 0.33546 0.34357 0.34677 0.35006 Eigenvalues --- 0.35139 0.35244 0.35285 0.35406 0.35416 Eigenvalues --- 0.35451 0.35568 0.35587 0.35746 0.35930 Eigenvalues --- 0.36083 0.36300 0.37177 0.40196 0.42329 Eigenvalues --- 0.42513 0.43849 0.45793 0.46073 0.46388 Eigenvalues --- 0.47085 0.47860 0.48284 0.48964 0.49654 Eigenvalues --- 0.50937 0.51116 0.52078 0.53064 0.54153 Eigenvalues --- 0.55069 0.55563 0.57123 0.59074 0.60918 Eigenvalues --- 0.64826 0.67764 1.30012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.27549687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77502416D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003030 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 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2.58512 R35 2.04095 0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 -0.00000 -0.00000 2.64318 R44 2.71818 -0.00000 0.00000 -0.00000 -0.00000 2.71818 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 -0.00000 0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 0.00000 0.00000 0.00000 0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 -0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27656 -0.00000 0.00000 -0.00000 -0.00000 2.27655 A8 1.95004 -0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 -0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 -0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90266 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 -0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 -0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97810 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00006 0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 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-0.00597 D96 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12777 0.00000 0.00000 0.00001 0.00001 3.12778 D100 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 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 0.000030 0.000004 NO Predicted change in Energy=-1.605855D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584656 5.330248 7.265219 2 9 0 -1.125426 7.963631 3.821229 3 9 0 3.877687 9.621055 3.833768 4 8 0 3.100403 5.639145 4.899515 5 1 0 3.273691 5.388921 3.970152 6 7 0 5.295560 7.402838 0.961016 7 7 0 4.412880 6.002106 2.487233 8 7 0 4.967169 7.072508 3.096489 9 7 0 2.037916 7.548861 8.475189 10 7 0 -0.336804 9.378622 15.477737 11 6 0 4.632035 6.248138 1.207808 12 6 0 5.484377 7.896154 2.171181 13 6 0 4.926707 7.188472 4.545412 14 6 0 3.519865 6.944325 5.056012 15 6 0 2.407634 8.020042 4.911258 16 6 0 1.048157 7.531964 4.566387 17 6 0 0.103970 8.391321 4.139991 18 6 0 0.340254 9.823140 4.264342 19 6 0 1.629362 10.190992 4.202190 20 6 0 2.656445 9.360460 4.347685 21 6 0 3.044774 7.597289 6.287410 22 6 0 2.261854 6.935265 7.351266 23 6 0 0.958194 5.544101 8.847043 24 6 0 1.299537 6.773125 9.341386 25 6 0 0.947522 7.316333 10.666804 26 6 0 0.338329 6.517530 11.643075 27 6 0 0.004304 7.043587 12.880727 28 6 0 0.282820 8.386626 13.160061 29 6 0 0.896416 9.193136 12.195987 30 6 0 1.225034 8.657211 10.959806 31 6 0 -0.060414 8.936585 14.444085 32 1 0 4.301036 5.570795 0.434180 33 1 0 5.970545 8.826997 2.424543 34 1 0 0.817726 6.479333 4.673709 35 1 0 -0.478063 10.458547 4.597200 36 1 0 3.667895 8.390618 6.688348 37 1 0 0.377334 4.763364 9.315550 38 1 0 0.129554 5.472171 11.442392 39 1 0 -0.466203 6.422531 13.634559 40 1 0 1.110402 10.232206 12.420027 41 1 0 1.700291 9.271541 10.204366 42 1 0 5.298529 8.173804 4.816157 43 1 0 5.571044 6.420360 4.982505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112760 0.000000 3 F 5.953475 5.270518 0.000000 4 O 2.826564 4.942020 4.194711 0.000000 5 H 3.703208 5.099367 4.277192 0.977934 0.000000 6 N 7.603250 7.051550 3.896608 4.841601 4.147133 7 N 5.592798 6.024944 3.898254 2.770097 1.967942 8 N 5.644039 6.199925 2.868038 2.964835 2.542759 9 N 2.567434 5.642527 5.405695 4.190626 5.146634 10 N 9.355575 11.768530 12.385585 11.734431 12.703460 11 C 6.842607 6.551431 4.340655 4.042953 3.195919 12 C 6.909480 6.812981 2.884602 4.268633 3.796004 13 C 4.692510 6.144397 2.743053 2.420990 2.510333 14 C 3.351250 4.913492 2.964254 1.379831 1.912844 15 C 3.667890 3.697818 2.425960 2.479665 2.925497 16 C 3.524071 2.337960 3.592669 2.811664 3.146607 17 C 4.618403 1.340128 3.980824 4.138836 4.369254 18 C 5.544355 2.408805 3.569267 5.052492 5.324838 19 C 5.745518 3.563023 2.348516 4.834205 5.081097 20 C 5.089533 4.065813 1.350353 3.788114 4.036911 21 C 2.868366 4.858685 3.287816 2.400766 3.209202 22 C 1.744156 4.999237 4.711388 2.897271 3.853171 23 C 1.714746 5.954360 7.090692 4.492335 5.400895 24 C 2.544338 6.145720 6.715014 4.925368 5.887568 25 C 3.990144 7.181783 7.783828 6.380398 7.346504 26 C 4.704103 8.087957 9.118344 7.340042 8.292397 27 C 6.080047 9.175908 10.173195 8.675139 9.634582 28 C 6.766489 9.453881 10.071078 9.150084 10.118595 29 C 6.301432 8.702649 8.888071 8.409930 9.369517 30 C 4.984775 7.547517 7.664593 7.025160 7.983357 31 C 8.200490 10.720353 11.338252 10.581243 11.550128 32 H 7.355248 6.829660 5.304812 4.624436 3.686681 33 H 7.409144 7.283470 2.645089 4.952333 4.634900 34 H 2.936750 2.589537 4.465342 2.442851 2.777725 35 H 6.137800 2.691806 4.500753 6.010279 6.337977 36 H 3.746802 5.601662 3.115544 3.330552 4.068681 37 H 2.445985 6.533572 8.117855 5.261508 6.111750 38 H 4.425634 8.115693 9.442081 7.187702 8.107212 39 H 6.779941 9.955451 11.187289 9.467596 10.414217 40 H 7.129247 9.169771 9.041859 9.034071 9.976854 41 H 4.917900 7.102094 6.741493 6.579974 7.511042 42 H 5.279827 6.503941 2.253534 3.356070 3.545598 43 H 4.721273 6.969430 3.798882 2.592538 2.714140 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191237 6.624841 6.143114 0.000000 10 N 15.695936 14.237751 13.665489 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431143 12 C 1.320421 2.198957 1.342420 7.192998 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329519 14 C 4.486904 2.878172 2.439436 3.775237 11.375942 15 C 4.932085 3.737509 3.277564 3.613905 11.001280 16 C 5.572774 4.240838 4.210743 4.032201 11.152839 17 C 6.167299 5.196793 5.145762 4.821185 11.389185 18 C 6.428443 5.860435 5.508012 5.077955 11.242607 19 C 5.632052 5.313738 4.699838 5.040466 11.474481 20 C 4.718764 4.221953 3.484202 4.549809 11.525534 21 C 5.785699 4.342542 3.762044 2.408835 9.953408 22 C 7.089237 5.399677 5.043877 1.299943 8.874826 23 C 9.190052 7.252021 7.174732 2.307192 7.768312 24 C 9.305661 7.567482 7.248441 1.377413 6.864476 25 C 10.635564 8.980049 8.574770 2.458903 5.389583 26 C 11.809499 10.034793 9.735414 3.740019 4.831799 27 C 13.046300 11.337766 10.970970 4.878488 3.509017 28 C 13.225433 11.689849 11.177902 5.072497 2.596077 29 C 12.197631 10.807780 10.191612 4.225044 3.510715 30 C 10.868230 9.433792 8.851362 2.839461 4.834405 31 C 14.588762 13.099154 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128380 8.584421 16.196225 33 H 2.150754 3.226493 2.129907 7.328678 14.507681 34 H 5.889647 4.234803 4.478545 4.133280 11.245703 35 H 7.476223 6.945009 6.585435 5.462163 10.934911 36 H 6.035505 4.889719 4.040665 2.560896 9.709126 37 H 10.047587 8.027828 8.066936 3.350035 7.731956 38 H 11.843746 9.940954 9.778430 4.093749 5.635766 39 H 13.956274 12.175594 11.874128 5.844513 3.486046 40 H 12.523170 11.289841 10.572924 4.860285 3.488925 41 H 10.092448 8.809170 8.125894 2.464075 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119318 43 H 4.148918 2.782564 2.084950 5.094640 12.401769 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617669 1.516418 0.000000 15 C 4.669384 4.121858 2.677886 1.554084 0.000000 16 C 5.076657 5.054671 3.893787 2.587353 1.485037 17 C 5.804679 5.750668 4.986983 3.821155 2.457553 18 C 6.367293 5.878486 5.296793 4.361679 2.818461 19 C 5.790377 4.924674 4.472740 3.852773 2.412780 20 C 4.842348 3.857274 3.148129 2.661753 1.475209 21 C 5.490170 4.794197 2.596798 1.472554 1.574313 22 C 6.620573 6.175860 3.877934 2.617416 2.674254 23 C 8.505921 8.401524 6.079233 4.784841 4.870479 24 C 8.805467 8.377704 6.027457 4.829451 4.733785 25 C 10.207315 9.648567 7.302170 6.183553 5.979419 26 C 11.287306 10.867345 8.478219 7.327600 7.201176 27 C 12.581959 12.060367 9.681349 8.578764 8.381045 28 C 12.897486 12.167671 9.859687 8.845015 8.525959 29 C 11.973636 11.100824 8.876555 7.932143 7.531747 30 C 10.607204 9.795976 7.550101 6.561632 6.195924 31 C 14.298457 13.507456 11.221007 10.243214 9.889698 32 H 1.080210 3.134448 4.462126 4.884479 5.443161 33 H 3.150011 1.080287 2.876186 4.058930 4.419192 34 H 5.158961 5.481574 4.171698 2.768380 2.226662 35 H 7.438321 6.928356 6.317247 5.342630 3.791067 36 H 5.962894 4.893761 2.760785 2.185909 2.209894 37 H 9.275911 9.324069 7.023686 5.725012 5.841735 38 H 11.208085 10.977484 8.574771 7.378841 7.371364 39 H 13.433041 12.999615 10.596355 9.473779 9.322391 40 H 12.409213 11.385414 9.264883 8.416912 7.934614 41 H 9.933486 8.985714 6.839056 5.935683 5.484850 42 H 4.143982 2.665994 1.087397 2.175499 2.896543 43 H 3.893551 3.176322 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746064 2.359980 1.342005 0.000000 20 C 2.444958 2.738155 2.363421 1.328853 0.000000 21 C 2.636791 3.726958 4.044952 3.616466 2.649926 22 C 3.095911 4.133866 4.643433 4.573455 3.880564 23 C 4.720562 5.567109 6.300251 6.604447 6.139452 24 C 4.841450 5.576957 5.999932 6.180772 5.785547 25 C 6.105056 6.668318 6.902490 7.107728 6.857852 26 C 7.184180 7.737072 8.085342 8.398086 8.165698 27 C 8.393831 8.844591 9.059849 9.373579 9.231173 28 C 8.669914 9.021844 9.011142 9.236469 9.178257 29 C 7.809822 8.134491 7.976040 8.089111 8.044970 30 C 6.494095 6.916456 6.853573 6.941278 6.801738 31 C 10.038466 10.319820 10.226127 10.455874 10.464143 32 H 5.612713 6.269271 6.959912 6.533143 5.690498 33 H 5.522183 6.127746 6.006441 4.885323 3.868632 34 H 1.082889 2.109502 3.402441 3.828511 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381288 4.359027 3.684826 2.728063 37 H 5.538023 6.326390 7.149644 7.561295 7.141941 38 H 7.236437 7.864296 8.396411 8.771387 8.475779 39 H 9.260446 9.713292 10.000773 10.371224 10.228802 40 H 8.305109 8.541707 8.202174 8.234310 8.265162 41 H 5.936178 6.332430 6.118647 6.072605 5.934884 42 H 4.305811 5.242896 5.254455 4.231878 2.933978 43 H 4.676038 5.872258 6.281388 5.510301 4.188326 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540167 1.475033 0.000000 26 C 6.097037 4.721660 3.024829 2.507393 1.400824 27 C 7.281681 5.973542 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209433 4.268416 2.793507 29 C 6.486405 5.516677 4.953251 3.764002 2.421447 30 C 5.125054 4.130576 3.771793 2.484878 1.400292 31 C 8.829907 7.726985 6.623699 5.706800 4.231903 32 H 6.320219 7.339354 9.052710 9.475912 10.908691 33 H 4.999406 6.450243 8.783483 8.595314 9.769735 34 H 2.968770 3.076149 4.279148 4.701665 6.052652 35 H 4.842932 5.244573 6.654005 6.264942 6.981826 36 H 1.085542 2.129428 4.483871 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944258 38 H 6.291937 4.839902 2.725372 2.734148 2.161375 39 H 8.227248 6.869131 5.071573 4.655329 3.406622 40 H 6.949358 6.155323 5.896415 4.634550 3.406265 41 H 4.466911 3.730109 4.035695 2.673466 2.145541 42 H 2.752521 4.145136 6.480886 6.199318 7.341430 43 H 3.077334 4.102060 6.081190 6.113106 7.381801 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789964 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438396 2.456682 3.724329 32 H 11.926386 13.249436 13.639025 12.769217 11.391952 33 H 11.047028 12.169978 12.157116 11.016441 9.767263 34 H 6.985938 8.266510 8.714473 7.997223 6.665138 35 H 8.114337 8.972818 8.842759 7.825090 6.828478 36 H 6.256500 7.319970 7.303548 6.217655 4.927880 37 H 2.914789 4.248418 5.283675 5.309355 4.310942 38 H 1.084729 2.133974 3.386432 3.873185 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599630 9.713059 9.737729 8.653296 7.387251 43 H 8.470770 9.682919 9.934985 9.031875 7.721363 31 32 33 34 35 31 C 0.000000 32 H 15.054176 0.000000 33 H 13.448192 4.165531 0.000000 34 H 10.112836 5.561699 6.092767 0.000000 35 H 9.972560 8.003789 6.997638 4.185578 0.000000 36 H 8.622635 6.889621 4.865455 3.979352 5.083129 37 H 6.626407 9.743004 9.761306 4.968419 7.445109 38 H 4.587855 11.772498 11.255826 6.877719 8.490571 39 H 2.672164 14.060655 13.148294 9.052542 9.897647 40 H 2.673248 13.250262 11.202915 8.612500 7.985680 41 H 4.602988 10.766426 8.885850 6.258075 6.131437 42 H 11.045231 5.193492 2.568673 4.792611 6.215868 43 H 11.294522 4.798118 3.534780 4.763703 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605916 2.255495 0.000000 39 H 8.319494 4.703002 2.462460 0.000000 40 H 6.540976 6.331146 4.957396 4.298185 0.000000 41 H 4.124303 4.781618 4.293615 4.957497 2.485961 42 H 2.492203 7.489580 8.827464 10.680043 8.921675 43 H 3.227041 6.963874 8.499354 10.550185 9.473344 41 42 43 41 H 0.000000 42 H 6.571541 0.000000 43 H 7.097873 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050100986 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000052 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2510. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2009 783. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2541 896. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001539 -0.000000350 -0.000000154 2 9 -0.000000704 -0.000002042 0.000000383 3 9 -0.000001828 0.000001283 0.000000046 4 8 0.000000982 0.000000717 -0.000000120 5 1 0.000001147 0.000000914 -0.000000370 6 7 -0.000000598 0.000002587 -0.000000469 7 7 0.000000680 0.000001907 -0.000000325 8 7 -0.000000169 0.000002225 -0.000000423 9 7 0.000000224 -0.000000295 0.000000060 10 7 -0.000000238 -0.000002262 0.000000382 11 6 0.000000180 0.000001915 -0.000000336 12 6 -0.000000722 0.000002408 -0.000000140 13 6 -0.000000014 0.000001981 -0.000000433 14 6 0.000000383 0.000001371 -0.000000274 15 6 -0.000000591 0.000000197 -0.000000201 16 6 -0.000000256 -0.000000574 0.000000150 17 6 -0.000000806 -0.000001115 0.000000328 18 6 -0.000001738 -0.000001309 0.000000339 19 6 -0.000001815 -0.000000050 0.000000169 20 6 -0.000001526 0.000000542 0.000000065 21 6 -0.000000168 0.000000520 0.000000178 22 6 0.000000547 0.000000057 -0.000000131 23 6 0.000001630 -0.000000822 0.000000019 24 6 0.000000759 -0.000000752 0.000000136 25 6 0.000000617 -0.000001068 0.000000132 26 6 0.000001350 -0.000001496 0.000000049 27 6 0.000001091 -0.000001806 0.000000243 28 6 0.000000156 -0.000001788 0.000000180 29 6 -0.000000489 -0.000001178 0.000000233 30 6 -0.000000305 -0.000001011 0.000000125 31 6 0.000000006 -0.000001956 0.000000486 32 1 0.000000622 0.000001887 -0.000000457 33 1 -0.000001376 0.000002866 -0.000000393 34 1 0.000000502 -0.000000769 0.000000077 35 1 -0.000002250 -0.000001521 0.000000563 36 1 -0.000000545 0.000001084 -0.000000166 37 1 0.000002139 -0.000001385 0.000000041 38 1 0.000001987 -0.000001722 0.000000106 39 1 0.000001583 -0.000002253 0.000000241 40 1 -0.000001157 -0.000001047 0.000000291 41 1 -0.000000772 -0.000000506 0.000000157 42 1 -0.000000618 0.000002225 -0.000000323 43 1 0.000000562 0.000002391 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002866 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 0.000000242 RMS 0.000000059 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 87 DE= 2.14D-11 DEPred=-1.61D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00096 0.00239 0.00358 0.01041 0.01137 Eigenvalues --- 0.01327 0.01572 0.01601 0.01713 0.01802 Eigenvalues --- 0.01848 0.01895 0.01969 0.02061 0.02093 Eigenvalues --- 0.02115 0.02146 0.02155 0.02188 0.02198 Eigenvalues --- 0.02208 0.02222 0.02270 0.02394 0.02428 Eigenvalues --- 0.02508 0.02561 0.02575 0.02621 0.02733 Eigenvalues --- 0.03277 0.03475 0.04745 0.05411 0.05810 Eigenvalues --- 0.05944 0.06098 0.06624 0.07392 0.07595 Eigenvalues --- 0.08310 0.09139 0.09433 0.10621 0.12504 Eigenvalues --- 0.13188 0.14263 0.15814 0.15892 0.15998 Eigenvalues --- 0.16003 0.16007 0.16013 0.16081 0.16143 Eigenvalues --- 0.16652 0.17098 0.17857 0.20732 0.21711 Eigenvalues --- 0.22004 0.22220 0.22889 0.23152 0.23763 Eigenvalues --- 0.23850 0.24303 0.24412 0.24607 0.24981 Eigenvalues --- 0.25102 0.25650 0.26143 0.26976 0.28646 Eigenvalues --- 0.29690 0.30048 0.31177 0.31689 0.33073 Eigenvalues --- 0.33252 0.33596 0.34361 0.34676 0.35021 Eigenvalues --- 0.35143 0.35250 0.35286 0.35407 0.35421 Eigenvalues --- 0.35454 0.35569 0.35592 0.35747 0.35932 Eigenvalues --- 0.36084 0.36313 0.37215 0.40221 0.42334 Eigenvalues --- 0.42513 0.43965 0.45796 0.46145 0.46397 Eigenvalues --- 0.47085 0.47865 0.48349 0.49108 0.49636 Eigenvalues --- 0.50958 0.51414 0.52118 0.53093 0.54209 Eigenvalues --- 0.55113 0.55604 0.57167 0.59076 0.60975 Eigenvalues --- 0.64825 0.67752 1.30021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-7.65386826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36600 0.63400 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 2.45654 0.00000 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0.00000 0.00000 0.00000 0.00746 D92 -3.12402 0.00000 0.00000 0.00000 0.00000 -3.12402 D93 3.13493 -0.00000 -0.00000 -0.00000 -0.00000 3.13493 D94 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D99 3.12778 -0.00000 -0.00000 -0.00000 -0.00000 3.12777 D100 -0.00892 -0.00000 -0.00000 -0.00000 -0.00000 -0.00892 D101 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 -0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 -0.00000 0.00000 -0.00000 3.13538 D104 -0.00335 -0.00000 -0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14120 -0.00000 0.00000 -0.00000 0.00000 3.14120 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.124178D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584640 5.330254 7.265214 2 9 0 -1.125421 7.963647 3.821218 3 9 0 3.877700 9.621055 3.833779 4 8 0 3.100396 5.639145 4.899514 5 1 0 3.273685 5.388920 3.970152 6 7 0 5.295558 7.402835 0.961019 7 7 0 4.412882 6.002099 2.487235 8 7 0 4.967169 7.072502 3.096491 9 7 0 2.037915 7.548861 8.475190 10 7 0 -0.336800 9.378616 15.477741 11 6 0 4.632036 6.248133 1.207809 12 6 0 5.484374 7.896150 2.171184 13 6 0 4.926706 7.188465 4.545414 14 6 0 3.519863 6.944323 5.056012 15 6 0 2.407636 8.020044 4.911257 16 6 0 1.048158 7.531972 4.566383 17 6 0 0.103976 8.391332 4.139984 18 6 0 0.340265 9.823150 4.264337 19 6 0 1.629375 10.190999 4.202189 20 6 0 2.656453 9.360463 4.347688 21 6 0 3.044772 7.597288 6.287410 22 6 0 2.261849 6.935266 7.351265 23 6 0 0.958181 5.544107 8.847039 24 6 0 1.299532 6.773126 9.341385 25 6 0 0.947521 7.316333 10.666804 26 6 0 0.338360 6.517520 11.643087 27 6 0 0.004336 7.043575 12.880741 28 6 0 0.282822 8.386622 13.160063 29 6 0 0.896387 9.193143 12.195978 30 6 0 1.225004 8.657219 10.959796 31 6 0 -0.060411 8.936580 14.444089 32 1 0 4.301038 5.570790 0.434181 33 1 0 5.970540 8.826993 2.424546 34 1 0 0.817723 6.479342 4.673704 35 1 0 -0.478051 10.458560 4.597192 36 1 0 3.667895 8.390615 6.688349 37 1 0 0.377313 4.763373 9.315544 38 1 0 0.129612 5.472153 11.442413 39 1 0 -0.466146 6.422512 13.634582 40 1 0 1.110349 10.232220 12.420010 41 1 0 1.700236 9.271557 10.204347 42 1 0 5.298534 8.173794 4.816161 43 1 0 5.571039 6.420348 4.982506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112758 0.000000 3 F 5.953473 5.270519 0.000000 4 O 2.826564 4.942019 4.194711 0.000000 5 H 3.703208 5.099366 4.277195 0.977934 0.000000 6 N 7.603248 7.051540 3.896611 4.841600 4.147132 7 N 5.592800 6.024946 3.898261 2.770099 1.967943 8 N 5.644039 6.199921 2.868041 2.964835 2.542758 9 N 2.567434 5.642535 5.405690 4.190625 5.146634 10 N 9.355574 11.768542 12.385582 11.734430 12.703460 11 C 6.842607 6.551427 4.340662 4.042953 3.195919 12 C 6.909478 6.812970 2.884601 4.268631 3.796003 13 C 4.692511 6.144397 2.743052 2.420989 2.510332 14 C 3.351250 4.913491 2.964252 1.379832 1.912845 15 C 3.667889 3.697818 2.425959 2.479665 2.925498 16 C 3.524069 2.337960 3.592670 2.811663 3.146607 17 C 4.618401 1.340128 3.980825 4.138835 4.369254 18 C 5.544352 2.408805 3.569267 5.052491 5.324838 19 C 5.745517 3.563024 2.348516 4.834206 5.081099 20 C 5.089531 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858686 3.287812 2.400765 3.209202 22 C 1.744156 4.999240 4.711384 2.897270 3.853171 23 C 1.714746 5.954364 7.090689 4.492334 5.400895 24 C 2.544337 6.145728 6.715010 4.925367 5.887568 25 C 3.990144 7.181793 7.783824 6.380397 7.346503 26 C 4.704103 8.087989 9.118341 7.340038 8.292394 27 C 6.080047 9.175938 10.173193 8.675136 9.634579 28 C 6.766488 9.453892 10.071074 9.150083 10.118594 29 C 6.301431 8.702642 8.888065 8.409931 9.369518 30 C 4.984774 7.547505 7.664587 7.025161 7.983358 31 C 8.200489 10.720365 11.338249 10.581242 11.550127 32 H 7.355249 6.829659 5.304821 4.624437 3.686682 33 H 7.409141 7.283456 2.645081 4.952330 4.634898 34 H 2.936748 2.589537 4.465343 2.442850 2.777725 35 H 6.137797 2.691805 4.500753 6.010278 6.337977 36 H 3.746803 5.601662 3.115537 3.330551 4.068681 37 H 2.445986 6.533573 8.117852 5.261509 6.111750 38 H 4.425634 8.115741 9.442078 7.187695 8.107207 39 H 6.779941 9.955493 11.187287 9.467591 10.414214 40 H 7.129245 9.169750 9.041853 9.034073 9.976857 41 H 4.917899 7.102063 6.741486 6.579978 7.511045 42 H 5.279828 6.503942 2.253532 3.356070 3.545598 43 H 4.721275 6.969429 3.798881 2.592537 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624843 6.143114 0.000000 10 N 15.695935 14.237753 13.665489 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431144 12 C 1.320421 2.198957 1.342420 7.192996 14.599597 13 C 3.609695 2.430552 1.454119 4.890617 12.329519 14 C 4.486903 2.878174 2.439436 3.775237 11.375942 15 C 4.932081 3.737512 3.277563 3.613908 11.001283 16 C 5.572767 4.240841 4.210741 4.032205 11.152845 17 C 6.167290 5.196795 5.145759 4.821192 11.389194 18 C 6.428434 5.860437 5.508009 5.077961 11.242618 19 C 5.632046 5.313743 4.699836 5.040470 11.474488 20 C 4.718761 4.221958 3.484202 4.549809 11.525536 21 C 5.785698 4.342544 3.762044 2.408835 9.953408 22 C 7.089236 5.399679 5.043877 1.299943 8.874826 23 C 9.190050 7.252022 7.174732 2.307193 7.768311 24 C 9.305659 7.567483 7.248440 1.377413 6.864476 25 C 10.635562 8.980050 8.574769 2.458903 5.389583 26 C 11.809495 10.034790 9.735408 3.740016 4.831799 27 C 13.046297 11.337765 10.970965 4.878487 3.509017 28 C 13.225431 11.689850 11.177902 5.072497 2.596077 29 C 12.197632 10.807784 10.191616 4.225046 3.510715 30 C 10.868231 9.433797 8.851367 2.839463 4.834405 31 C 14.588761 13.099156 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196227 33 H 2.150754 3.226493 2.129907 7.328673 14.507678 34 H 5.889641 4.234805 4.478542 4.133284 11.245708 35 H 7.476214 6.945011 6.585432 5.462170 10.934925 36 H 6.035504 4.889721 4.040665 2.560895 9.709127 37 H 10.047586 8.027830 8.066937 3.350035 7.731953 38 H 11.843739 9.940948 9.778419 4.093745 5.635767 39 H 13.956269 12.175590 11.874121 5.844511 3.486046 40 H 12.523173 11.289848 10.572931 4.860288 3.488925 41 H 10.092451 8.809178 8.125903 2.464080 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119318 43 H 4.148919 2.782560 2.084950 5.094639 12.401769 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617667 1.516418 0.000000 15 C 4.669384 4.121852 2.677887 1.554084 0.000000 16 C 5.076656 5.054663 3.893786 2.587352 1.485037 17 C 5.804677 5.750658 4.986982 3.821155 2.457553 18 C 6.367292 5.878476 5.296793 4.361678 2.818460 19 C 5.790378 4.924666 4.472741 3.852774 2.412781 20 C 4.842351 3.857268 3.148129 2.661753 1.475209 21 C 5.490171 4.794195 2.596799 1.472554 1.574314 22 C 6.620573 6.175857 3.877934 2.617416 2.674255 23 C 8.505921 8.401522 6.079234 4.784841 4.870479 24 C 8.805467 8.377701 6.027457 4.829451 4.733787 25 C 10.207315 9.648564 7.302170 6.183552 5.979421 26 C 11.287304 10.867338 8.478210 7.327597 7.201182 27 C 12.581958 12.060361 9.681342 8.578762 8.381051 28 C 12.897487 12.167669 9.859686 8.845015 8.525961 29 C 11.973638 11.100825 8.876561 7.932145 7.531746 30 C 10.607206 9.795977 7.550109 6.561635 6.195921 31 C 14.298458 13.507455 11.221007 10.243214 9.889701 32 H 1.080210 3.134448 4.462126 4.884481 5.443163 33 H 3.150011 1.080287 2.876186 4.058926 4.419183 34 H 5.158959 5.481568 4.171697 2.768380 2.226661 35 H 7.438320 6.928346 6.317246 5.342630 3.791067 36 H 5.962895 4.893759 2.760786 2.185908 2.209894 37 H 9.275912 9.324068 7.023687 5.725013 5.841735 38 H 11.208081 10.977473 8.574755 7.378834 7.371373 39 H 13.433039 12.999607 10.596344 9.473774 9.322399 40 H 12.409217 11.385418 9.264895 8.416916 7.934611 41 H 9.933490 8.985719 6.839071 5.935689 5.484843 42 H 4.143982 2.665994 1.087397 2.175499 2.896544 43 H 3.893549 3.176324 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726959 4.044953 3.616467 2.649925 22 C 3.095913 4.133869 4.643434 4.573456 3.880563 23 C 4.720564 5.567111 6.300253 6.604449 6.139451 24 C 4.841455 5.576963 5.999938 6.180776 5.785547 25 C 6.105061 6.668326 6.902498 7.107734 6.857853 26 C 7.184196 7.737096 8.085366 8.398103 8.165704 27 C 8.393846 8.844614 9.059873 9.373595 9.231180 28 C 8.669920 9.021853 9.011151 9.236476 9.178259 29 C 7.809818 8.134486 7.976033 8.089107 8.044967 30 C 6.494089 6.916447 6.853563 6.941272 6.801733 31 C 10.038472 10.319830 10.226138 10.455881 10.464145 32 H 5.612714 6.269272 6.959913 6.533146 5.690502 33 H 5.522173 6.127732 6.006426 4.885309 3.868622 34 H 1.082889 2.109502 3.402440 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381288 4.359027 3.684826 2.728061 37 H 5.538024 6.326391 7.149644 7.561295 7.141940 38 H 7.236461 7.864333 8.396447 8.771410 8.475789 39 H 9.260467 9.713325 10.000806 10.371246 10.228811 40 H 8.305099 8.541691 8.202156 8.234298 8.265155 41 H 5.936161 6.332404 6.118619 6.072586 5.934872 42 H 4.305812 5.242897 5.254457 4.231880 2.933980 43 H 4.676037 5.872257 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097035 4.721658 3.024830 2.507393 1.400824 27 C 7.281679 5.973541 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209432 4.268415 2.793507 29 C 6.486408 5.516678 4.953249 3.764002 2.421446 30 C 5.125056 4.130577 3.771791 2.484878 1.400292 31 C 8.829907 7.726985 6.623698 5.706800 4.231903 32 H 6.320221 7.339356 9.052712 9.475913 10.908693 33 H 4.999402 6.450239 8.783479 8.595310 9.769731 34 H 2.968771 3.076151 4.279150 4.701670 6.052657 35 H 4.842933 5.244575 6.654007 6.264949 6.981836 36 H 1.085542 2.129428 4.483871 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944257 38 H 6.291931 4.839899 2.725375 2.734147 2.161375 39 H 8.227245 6.869129 5.071574 4.655329 3.406622 40 H 6.949362 6.155325 5.896413 4.634550 3.406265 41 H 4.466916 3.730112 4.035693 2.673466 2.145541 42 H 2.752522 4.145137 6.480887 6.199318 7.341429 43 H 3.077335 4.102061 6.081190 6.113105 7.381799 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249437 13.639026 12.769219 11.391954 33 H 11.047018 12.169970 12.157112 11.016441 9.767263 34 H 6.985954 8.266524 8.714478 7.997220 6.665133 35 H 8.114367 8.972848 8.842772 7.825082 6.828467 36 H 6.256494 7.319965 7.303548 6.217660 4.927886 37 H 2.914791 4.248419 5.283672 5.309350 4.310938 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599621 9.713051 9.737729 8.653304 7.387260 43 H 8.470757 9.682908 9.934984 9.031885 7.721374 31 32 33 34 35 31 C 0.000000 32 H 15.054179 0.000000 33 H 13.448189 4.165531 0.000000 34 H 10.112842 5.561700 6.092758 0.000000 35 H 9.972573 8.003790 6.997623 4.185578 0.000000 36 H 8.622636 6.889622 4.865451 3.979352 5.083129 37 H 6.626404 9.743005 9.761304 4.968419 7.445109 38 H 4.587855 11.772497 11.255812 6.877743 8.490616 39 H 2.672164 14.060656 13.148283 9.052562 9.897688 40 H 2.673248 13.250265 11.202920 8.612490 7.985658 41 H 4.602988 10.766429 8.885856 6.258060 6.131403 42 H 11.045231 5.193493 2.568673 4.792612 6.215870 43 H 11.294521 4.798115 3.534785 4.763702 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605905 2.255504 0.000000 39 H 8.319488 4.703005 2.462461 0.000000 40 H 6.540985 6.331140 4.957396 4.298185 0.000000 41 H 4.124316 4.781612 4.293615 4.957497 2.485961 42 H 2.492204 7.489581 8.827447 10.680031 8.921689 43 H 3.227044 6.963876 8.499329 10.550167 9.473362 41 42 43 41 H 0.000000 42 H 6.571558 0.000000 43 H 7.097896 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256890 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049764944 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 919 280. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 952. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1875 37. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001553 -0.000000411 -0.000000079 2 9 -0.000000586 -0.000001998 0.000000417 3 9 -0.000001699 0.000001349 -0.000000056 4 8 0.000001038 0.000000749 -0.000000198 5 1 0.000001136 0.000000945 -0.000000312 6 7 -0.000000564 0.000002510 -0.000000383 7 7 0.000000537 0.000001820 -0.000000382 8 7 -0.000000111 0.000002144 -0.000000376 9 7 0.000000194 -0.000000205 -0.000000025 10 7 -0.000000202 -0.000002278 0.000000349 11 6 0.000000227 0.000002025 -0.000000349 12 6 -0.000000716 0.000002536 -0.000000352 13 6 -0.000000015 0.000001994 -0.000000349 14 6 0.000000294 0.000001124 -0.000000204 15 6 -0.000000540 0.000000186 -0.000000022 16 6 -0.000000292 -0.000000570 0.000000089 17 6 -0.000000864 -0.000001101 0.000000287 18 6 -0.000001830 -0.000001175 0.000000384 19 6 -0.000002117 -0.000000050 0.000000202 20 6 -0.000001420 0.000000482 0.000000098 21 6 -0.000000113 0.000000604 -0.000000021 22 6 0.000000513 0.000000069 -0.000000035 23 6 0.000001607 -0.000000941 0.000000011 24 6 0.000000820 -0.000000745 0.000000028 25 6 0.000000612 -0.000001069 0.000000137 26 6 0.000001258 -0.000001544 0.000000087 27 6 0.000000999 -0.000002013 0.000000142 28 6 0.000000214 -0.000001755 0.000000134 29 6 -0.000000356 -0.000001123 0.000000139 30 6 -0.000000213 -0.000000948 0.000000139 31 6 -0.000000117 -0.000001852 0.000000724 32 1 0.000000601 0.000001885 -0.000000401 33 1 -0.000001340 0.000002858 -0.000000361 34 1 0.000000498 -0.000000763 0.000000082 35 1 -0.000002162 -0.000001605 0.000000505 36 1 -0.000000561 0.000001047 -0.000000143 37 1 0.000002177 -0.000001364 0.000000019 38 1 0.000001914 -0.000001661 0.000000085 39 1 0.000001505 -0.000002224 0.000000250 40 1 -0.000001101 -0.000001051 0.000000340 41 1 -0.000000716 -0.000000544 0.000000193 42 1 -0.000000621 0.000002257 -0.000000321 43 1 0.000000560 0.000002409 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002858 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 0.000000351 RMS 0.000000049 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 88 DE= -2.77D-11 DEPred=-3.12D-11 R= 8.88D-01 Trust test= 8.88D-01 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00201 0.00224 0.00340 0.01055 0.01108 Eigenvalues --- 0.01305 0.01584 0.01606 0.01693 0.01801 Eigenvalues --- 0.01849 0.01892 0.01969 0.02053 0.02093 Eigenvalues --- 0.02114 0.02147 0.02155 0.02189 0.02198 Eigenvalues --- 0.02208 0.02222 0.02274 0.02399 0.02429 Eigenvalues --- 0.02508 0.02560 0.02573 0.02620 0.02733 Eigenvalues --- 0.03287 0.03419 0.04792 0.05364 0.05782 Eigenvalues --- 0.05936 0.05995 0.06611 0.07379 0.07512 Eigenvalues --- 0.08276 0.09104 0.09398 0.10213 0.12354 Eigenvalues --- 0.13141 0.13999 0.15801 0.15884 0.15994 Eigenvalues --- 0.16003 0.16006 0.16013 0.16076 0.16132 Eigenvalues --- 0.16652 0.17011 0.17842 0.20732 0.21555 Eigenvalues --- 0.21997 0.22207 0.22880 0.23128 0.23753 Eigenvalues --- 0.23835 0.24311 0.24407 0.24597 0.24979 Eigenvalues --- 0.25079 0.25607 0.26105 0.26882 0.28587 Eigenvalues --- 0.29549 0.29996 0.30971 0.31480 0.33016 Eigenvalues --- 0.33223 0.33552 0.34356 0.34678 0.35006 Eigenvalues --- 0.35142 0.35250 0.35285 0.35408 0.35418 Eigenvalues --- 0.35452 0.35569 0.35596 0.35748 0.35931 Eigenvalues --- 0.36082 0.36304 0.37143 0.40067 0.42302 Eigenvalues --- 0.42512 0.43794 0.45797 0.46140 0.46380 Eigenvalues --- 0.47052 0.47860 0.48300 0.48949 0.49574 Eigenvalues --- 0.50951 0.51152 0.52054 0.53066 0.54126 Eigenvalues --- 0.55105 0.55593 0.57123 0.59089 0.60909 Eigenvalues --- 0.64828 0.67689 1.30005 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.48178438D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00938294D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 0.00000 0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.86561 0.00000 0.00000 0.00000 0.00000 2.86561 R19 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.93679 -0.00000 0.00000 -0.00000 -0.00000 2.93679 R22 2.78272 0.00000 0.00000 0.00000 0.00000 2.78272 R23 2.80631 0.00000 0.00000 0.00000 0.00000 2.80631 R24 2.78774 0.00000 0.00000 0.00000 0.00000 2.78774 R25 2.97502 0.00000 0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 -0.00000 0.00000 -0.00000 -0.00000 2.54363 R27 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 R28 2.75239 -0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 0.00000 0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 0.00000 0.00000 -0.00000 -0.00000 2.51117 R32 2.79208 -0.00000 0.00000 0.00000 0.00000 2.79208 R33 2.05138 0.00000 0.00000 -0.00000 -0.00000 2.05138 R34 2.58512 -0.00000 0.00000 0.00000 0.00000 2.58512 R35 2.04095 0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 -0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 -0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 -0.00000 0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 0.00000 0.00000 0.00000 0.00000 1.79382 A5 1.91075 -0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27656 -0.00000 0.00000 -0.00000 -0.00000 2.27655 A8 1.95004 0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 -0.00000 -0.00000 2.00036 A10 2.15819 -0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 -0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 -0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 -0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97810 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 0.00000 0.00000 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3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12777 0.00000 0.00000 0.00001 0.00001 3.12778 D100 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D103 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.102436D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584671 5.330243 7.265224 2 9 0 -1.125429 7.963620 3.821243 3 9 0 3.877681 9.621055 3.833763 4 8 0 3.100410 5.639143 4.899516 5 1 0 3.273693 5.388922 3.970151 6 7 0 5.295558 7.402843 0.961013 7 7 0 4.412872 6.002114 2.487229 8 7 0 4.967168 7.072513 3.096485 9 7 0 2.037920 7.548860 8.475189 10 7 0 -0.336816 9.378630 15.477730 11 6 0 4.632027 6.248146 1.207803 12 6 0 5.484379 7.896157 2.171178 13 6 0 4.926708 7.188476 4.545408 14 6 0 3.519869 6.944325 5.056011 15 6 0 2.407635 8.020039 4.911259 16 6 0 1.048158 7.531958 4.566393 17 6 0 0.103968 8.391313 4.140001 18 6 0 0.340249 9.823132 4.264352 19 6 0 1.629356 10.190987 4.202194 20 6 0 2.656441 9.360458 4.347685 21 6 0 3.044778 7.597288 6.287411 22 6 0 2.261862 6.935263 7.351268 23 6 0 0.958207 5.544097 8.847047 24 6 0 1.299543 6.773123 9.341387 25 6 0 0.947524 7.316333 10.666803 26 6 0 0.338309 6.517537 11.643066 27 6 0 0.004281 7.043596 12.880717 28 6 0 0.282816 8.386629 13.160057 29 6 0 0.896432 9.193133 12.195991 30 6 0 1.225054 8.657206 10.959812 31 6 0 -0.060423 8.936591 14.444080 32 1 0 4.301024 5.570806 0.434175 33 1 0 5.970552 8.826996 2.424540 34 1 0 0.817730 6.479327 4.673716 35 1 0 -0.478068 10.458538 4.597213 36 1 0 3.667899 8.390618 6.688347 37 1 0 0.377351 4.763356 9.315555 38 1 0 0.129518 5.472182 11.442378 39 1 0 -0.466244 6.422546 13.634543 40 1 0 1.110432 10.232200 12.420035 41 1 0 1.700326 9.271531 10.204377 42 1 0 5.298529 8.173808 4.816153 43 1 0 5.571049 6.420364 4.982499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112760 0.000000 3 F 5.953477 5.270517 0.000000 4 O 2.826563 4.942021 4.194711 0.000000 5 H 3.703207 5.099364 4.277190 0.977934 0.000000 6 N 7.603252 7.051558 3.896605 4.841603 4.147136 7 N 5.592796 6.024938 3.898245 2.770096 1.967942 8 N 5.644039 6.199926 2.868035 2.964836 2.542760 9 N 2.567434 5.642519 5.405696 4.190626 5.146634 10 N 9.355576 11.768511 12.385585 11.734432 12.703460 11 C 6.842607 6.551429 4.340647 4.042954 3.195920 12 C 6.909482 6.812990 2.884604 4.268635 3.796007 13 C 4.692509 6.144398 2.743053 2.420990 2.510334 14 C 3.351249 4.913492 2.964254 1.379831 1.912844 15 C 3.667891 3.697819 2.425960 2.479665 2.925495 16 C 3.524072 2.337960 3.592669 2.811665 3.146604 17 C 4.618403 1.340128 3.980823 4.138836 4.369252 18 C 5.544355 2.408805 3.569267 5.052493 5.324835 19 C 5.745518 3.563022 2.348516 4.834205 5.081094 20 C 5.089534 4.065813 1.350353 3.788114 4.036908 21 C 2.868366 4.858684 3.287818 2.400766 3.209201 22 C 1.744156 4.999233 4.711390 2.897271 3.853170 23 C 1.714746 5.954354 7.090693 4.492334 5.400894 24 C 2.544338 6.145710 6.715016 4.925368 5.887568 25 C 3.990144 7.181769 7.783829 6.380399 7.346504 26 C 4.704103 8.087929 9.118344 7.340044 8.292398 27 C 6.080047 9.175879 10.173195 8.675141 9.634583 28 C 6.766490 9.453863 10.071078 9.150085 10.118595 29 C 6.301433 8.702644 8.888072 8.409929 9.369516 30 C 4.984776 7.547515 7.664594 7.025158 7.983355 31 C 8.200491 10.720334 11.338253 10.581244 11.550128 32 H 7.355248 6.829654 5.304802 4.624436 3.686681 33 H 7.409147 7.283484 2.645099 4.952336 4.634903 34 H 2.936751 2.589537 4.465342 2.442851 2.777722 35 H 6.137799 2.691806 4.500753 6.010279 6.337975 36 H 3.746802 5.601661 3.115547 3.330552 4.068681 37 H 2.445985 6.533567 8.117856 5.261507 6.111748 38 H 4.425634 8.115655 9.442081 7.187707 8.107215 39 H 6.779941 9.955415 11.187289 9.467599 10.414219 40 H 7.129247 9.169774 9.041861 9.034069 9.976852 41 H 4.917900 7.102106 6.741496 6.579971 7.511039 42 H 5.279825 6.503942 2.253536 3.356070 3.545599 43 H 4.721272 6.969431 3.798883 2.592538 2.714143 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191238 6.624839 6.143115 0.000000 10 N 15.695937 14.237750 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431142 12 C 1.320421 2.198957 1.342420 7.193001 14.599602 13 C 3.609695 2.430552 1.454119 4.890619 12.329522 14 C 4.486906 2.878169 2.439436 3.775237 11.375943 15 C 4.932086 3.737502 3.277563 3.613903 11.001276 16 C 5.572778 4.240832 4.210744 4.032196 11.152830 17 C 6.167305 5.196786 5.145763 4.821178 11.389169 18 C 6.428447 5.860427 5.508012 5.077948 11.242591 19 C 5.632055 5.313730 4.699836 5.040461 11.474470 20 C 4.718765 4.221945 3.484200 4.549807 11.525529 21 C 5.785701 4.342539 3.762044 2.408835 9.953408 22 C 7.089239 5.399675 5.043877 1.299943 8.874827 23 C 9.190054 7.252019 7.174732 2.307192 7.768313 24 C 9.305663 7.567481 7.248442 1.377413 6.864477 25 C 10.635565 8.980047 8.574771 2.458902 5.389584 26 C 11.809503 10.034794 9.735419 3.740020 4.831800 27 C 13.046303 11.337767 10.970974 4.878489 3.509018 28 C 13.225434 11.689848 11.177904 5.072497 2.596077 29 C 12.197630 10.807776 10.191610 4.225043 3.510715 30 C 10.868229 9.433788 8.851360 2.839459 4.834405 31 C 14.588763 13.099153 12.550672 6.477383 1.157680 32 H 2.150120 2.100849 3.128380 8.584419 16.196222 33 H 2.150754 3.226493 2.129907 7.328682 14.507686 34 H 5.889652 4.234797 4.478545 4.133276 11.245695 35 H 7.476228 6.945001 6.585434 5.462153 10.934889 36 H 6.035506 4.889717 4.040665 2.560897 9.709128 37 H 10.047588 8.027826 8.066936 3.350035 7.731958 38 H 11.843751 9.940958 9.778438 4.093751 5.635766 39 H 13.956278 12.175596 11.874135 5.844514 3.486047 40 H 12.523168 11.289835 10.572919 4.860283 3.488926 41 H 10.092446 8.809164 8.125888 2.464072 5.654173 42 H 3.931475 3.305227 2.068794 4.940717 12.119321 43 H 4.148917 2.782568 2.084950 5.094643 12.401777 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617672 1.516418 0.000000 15 C 4.669380 4.121862 2.677886 1.554084 0.000000 16 C 5.076655 5.054677 3.893787 2.587353 1.485037 17 C 5.804677 5.750676 4.986983 3.821155 2.457553 18 C 6.367290 5.878494 5.296793 4.361678 2.818461 19 C 5.790372 4.924680 4.472740 3.852773 2.412780 20 C 4.842343 3.857278 3.148128 2.661753 1.475209 21 C 5.490169 4.794199 2.596798 1.472554 1.574313 22 C 6.620572 6.175862 3.877934 2.617416 2.674254 23 C 8.505920 8.401526 6.079234 4.784841 4.870478 24 C 8.805466 8.377706 6.027459 4.829452 4.733783 25 C 10.207314 9.648570 7.302173 6.183553 5.979415 26 C 11.287307 10.867350 8.478226 7.327603 7.201170 27 C 12.581959 12.060372 9.681356 8.578766 8.381039 28 C 12.897485 12.167674 9.859690 8.845016 8.525955 29 C 11.973633 11.100823 8.876553 7.932141 7.531746 30 C 10.607201 9.795975 7.550098 6.561631 6.195923 31 C 14.298456 13.507459 11.221011 10.243215 9.889694 32 H 1.080210 3.134448 4.462127 4.884478 5.443156 33 H 3.150011 1.080287 2.876185 4.058934 4.419200 34 H 5.158959 5.481580 4.171698 2.768380 2.226662 35 H 7.438318 6.928363 6.317246 5.342629 3.791066 36 H 5.962893 4.893762 2.760785 2.185909 2.209894 37 H 9.275910 9.324071 7.023686 5.725011 5.841734 38 H 11.208088 10.977493 8.574782 7.378846 7.371357 39 H 13.433043 12.999622 10.596365 9.473782 9.322384 40 H 12.409209 11.385411 9.264878 8.416909 7.934615 41 H 9.933482 8.985711 6.839049 5.935680 5.484853 42 H 4.143982 2.665994 1.087397 2.175499 2.896542 43 H 3.893553 3.176319 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746064 2.359980 1.342005 0.000000 20 C 2.444958 2.738155 2.363421 1.328853 0.000000 21 C 2.636790 3.726957 4.044951 3.616465 2.649926 22 C 3.095909 4.133863 4.643430 4.573453 3.880563 23 C 4.720559 5.567104 6.300247 6.604444 6.139451 24 C 4.841445 5.576948 5.999924 6.180766 5.785545 25 C 6.105049 6.668306 6.902478 7.107721 6.857849 26 C 7.184165 7.737050 8.085319 8.398072 8.165691 27 C 8.393817 8.844569 9.059826 9.373564 9.231167 28 C 8.669905 9.021830 9.011126 9.236459 9.178253 29 C 7.809819 8.134487 7.976035 8.089108 8.044969 30 C 6.494095 6.916455 6.853572 6.941277 6.801738 31 C 10.038458 10.319806 10.226111 10.455863 10.464139 32 H 5.612707 6.269265 6.959904 6.533135 5.690489 33 H 5.522194 6.127760 6.006455 4.885336 3.868643 34 H 1.082889 2.109502 3.402441 3.828511 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381287 4.359026 3.684826 2.728064 37 H 5.538021 6.326387 7.149641 7.561293 7.141941 38 H 7.236418 7.864267 8.396383 8.771368 8.475771 39 H 9.260429 9.713264 10.000745 10.371204 10.228793 40 H 8.305111 8.541709 8.202176 8.234312 8.265163 41 H 5.936185 6.332440 6.118657 6.072613 5.934888 42 H 4.305811 5.242896 5.254455 4.231877 2.933978 43 H 4.676038 5.872258 6.281388 5.510301 4.188326 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540167 1.475033 0.000000 26 C 6.097039 4.721661 3.024828 2.507393 1.400824 27 C 7.281682 5.973543 4.407831 3.778587 2.421881 28 C 7.448810 6.305959 5.209434 4.268416 2.793508 29 C 6.486404 5.516676 4.953253 3.764002 2.421447 30 C 5.125052 4.130575 3.771795 2.484878 1.400292 31 C 8.829907 7.726985 6.623700 5.706801 4.231904 32 H 6.320217 7.339353 9.052709 9.475910 10.908689 33 H 4.999410 6.450247 8.783486 8.595318 9.769739 34 H 2.968770 3.076147 4.279144 4.701661 6.052645 35 H 4.842929 5.244569 6.653999 6.264932 6.981811 36 H 1.085542 2.129428 4.483871 3.906920 4.937878 37 H 4.931125 3.482382 1.080023 2.211395 2.944258 38 H 6.291940 4.839905 2.725370 2.734149 2.161375 39 H 8.227250 6.869132 5.071573 4.655329 3.406622 40 H 6.949356 6.155322 5.896417 4.634550 3.406265 41 H 4.466908 3.730107 4.035697 2.673466 2.145541 42 H 2.752520 4.145136 6.480886 6.199319 7.341432 43 H 3.077334 4.102061 6.081191 6.113109 7.381805 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407872 1.399768 0.000000 29 C 2.788555 2.425962 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724330 32 H 11.926384 13.249434 13.639022 12.769213 11.391948 33 H 11.047035 12.169985 12.157121 11.016442 9.767264 34 H 6.985925 8.266497 8.714466 7.997222 6.665138 35 H 8.114308 8.972788 8.842739 7.825083 6.828475 36 H 6.256504 7.319974 7.303549 6.217652 4.927877 37 H 2.914787 4.248418 5.283676 5.309357 4.310945 38 H 1.084729 2.133974 3.386432 3.873185 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599637 9.713066 9.737731 8.653294 7.387247 43 H 8.470783 9.682932 9.934991 9.031874 7.721360 31 32 33 34 35 31 C 0.000000 32 H 15.054174 0.000000 33 H 13.448197 4.165531 0.000000 34 H 10.112829 5.561695 6.092776 0.000000 35 H 9.972539 8.003782 6.997652 4.185578 0.000000 36 H 8.622637 6.889619 4.865458 3.979352 5.083126 37 H 6.626409 9.743002 9.761309 4.968416 7.445105 38 H 4.587855 11.772498 11.255837 6.877701 8.490535 39 H 2.672165 14.060654 13.148303 9.052526 9.897611 40 H 2.673249 13.250257 11.202914 8.612502 7.985681 41 H 4.602988 10.766421 8.885848 6.258082 6.131449 42 H 11.045234 5.193492 2.568673 4.792611 6.215867 43 H 11.294529 4.798121 3.534775 4.763703 7.283344 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605923 2.255489 0.000000 39 H 8.319500 4.703000 2.462460 0.000000 40 H 6.540972 6.331149 4.957396 4.298186 0.000000 41 H 4.124296 4.781621 4.293615 4.957497 2.485961 42 H 2.492202 7.489579 8.827475 10.680053 8.921668 43 H 3.227041 6.963875 8.499373 10.550202 9.473338 41 42 43 41 H 0.000000 42 H 6.571531 0.000000 43 H 7.097862 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256894 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7052941866 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000054 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3000. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2472 2438. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3000. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1849 687. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001504 -0.000000363 -0.000000138 2 9 -0.000000705 -0.000002035 0.000000380 3 9 -0.000001768 0.000001291 0.000000030 4 8 0.000000970 0.000000742 -0.000000116 5 1 0.000001164 0.000000905 -0.000000377 6 7 -0.000000597 0.000002555 -0.000000460 7 7 0.000000671 0.000001852 -0.000000358 8 7 -0.000000131 0.000002208 -0.000000370 9 7 0.000000243 -0.000000278 0.000000069 10 7 -0.000000231 -0.000002268 0.000000376 11 6 0.000000193 0.000001947 -0.000000330 12 6 -0.000000755 0.000002464 -0.000000218 13 6 -0.000000051 0.000001974 -0.000000416 14 6 0.000000390 0.000001383 -0.000000233 15 6 -0.000000624 0.000000174 -0.000000216 16 6 -0.000000198 -0.000000595 0.000000169 17 6 -0.000000826 -0.000001082 0.000000312 18 6 -0.000001773 -0.000001325 0.000000362 19 6 -0.000001879 0.000000056 0.000000145 20 6 -0.000001513 0.000000451 0.000000120 21 6 -0.000000122 0.000000506 0.000000135 22 6 0.000000553 0.000000075 -0.000000133 23 6 0.000001611 -0.000000878 0.000000015 24 6 0.000000781 -0.000000739 0.000000085 25 6 0.000000597 -0.000001074 0.000000160 26 6 0.000001344 -0.000001491 0.000000084 27 6 0.000001105 -0.000001741 0.000000260 28 6 0.000000162 -0.000001761 0.000000194 29 6 -0.000000528 -0.000001222 0.000000293 30 6 -0.000000321 -0.000000974 0.000000167 31 6 0.000000035 -0.000002013 0.000000350 32 1 0.000000628 0.000001895 -0.000000436 33 1 -0.000001369 0.000002872 -0.000000388 34 1 0.000000496 -0.000000749 0.000000076 35 1 -0.000002235 -0.000001537 0.000000544 36 1 -0.000000558 0.000001073 -0.000000170 37 1 0.000002145 -0.000001377 0.000000036 38 1 0.000001993 -0.000001719 0.000000111 39 1 0.000001593 -0.000002242 0.000000234 40 1 -0.000001165 -0.000001072 0.000000288 41 1 -0.000000772 -0.000000503 0.000000156 42 1 -0.000000609 0.000002224 -0.000000325 43 1 0.000000551 0.000002390 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002872 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 0.000000272 RMS 0.000000060 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 89 DE= 4.18D-11 DEPred=-2.10D-11 R=-1.99D+00 Trust test=-1.99D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00103 0.00238 0.00364 0.01041 0.01141 Eigenvalues --- 0.01327 0.01575 0.01602 0.01716 0.01802 Eigenvalues --- 0.01847 0.01894 0.01969 0.02061 0.02093 Eigenvalues --- 0.02115 0.02146 0.02155 0.02188 0.02198 Eigenvalues --- 0.02208 0.02222 0.02273 0.02391 0.02429 Eigenvalues --- 0.02508 0.02561 0.02575 0.02622 0.02739 Eigenvalues --- 0.03282 0.03484 0.04750 0.05406 0.05811 Eigenvalues --- 0.05947 0.06086 0.06631 0.07379 0.07578 Eigenvalues --- 0.08310 0.09141 0.09415 0.10654 0.12507 Eigenvalues --- 0.13186 0.14327 0.15815 0.15890 0.15998 Eigenvalues --- 0.16004 0.16008 0.16012 0.16077 0.16147 Eigenvalues --- 0.16636 0.17113 0.17867 0.20738 0.21708 Eigenvalues --- 0.22003 0.22222 0.22881 0.23133 0.23762 Eigenvalues --- 0.23849 0.24315 0.24409 0.24608 0.24980 Eigenvalues --- 0.25107 0.25668 0.26150 0.26981 0.28658 Eigenvalues --- 0.29697 0.30032 0.31130 0.31706 0.33060 Eigenvalues --- 0.33251 0.33604 0.34359 0.34676 0.35018 Eigenvalues --- 0.35145 0.35256 0.35286 0.35407 0.35419 Eigenvalues --- 0.35452 0.35569 0.35603 0.35747 0.35932 Eigenvalues --- 0.36083 0.36317 0.37184 0.40126 0.42300 Eigenvalues --- 0.42513 0.43939 0.45798 0.46173 0.46386 Eigenvalues --- 0.47063 0.47863 0.48351 0.49115 0.49558 Eigenvalues --- 0.50970 0.51466 0.52096 0.53105 0.54196 Eigenvalues --- 0.55148 0.55625 0.57185 0.59102 0.60975 Eigenvalues --- 0.64823 0.67689 1.30009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-8.96169890D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38805 0.61195 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 0.00000 2.55231 R10 2.49665 0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 0.00000 0.00000 -0.00000 0.00000 2.45654 R14 2.60293 0.00000 -0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 -0.00000 -0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 -0.00000 -0.00000 0.00000 -0.00000 2.86561 R19 2.05488 -0.00000 -0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 0.00000 -0.00000 0.00000 0.00000 2.06683 R21 2.93679 -0.00000 0.00000 0.00000 0.00000 2.93679 R22 2.78272 0.00000 -0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 -0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 -0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 0.00000 0.00000 0.00000 0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 -0.00000 0.00000 -0.00000 2.04636 R28 2.75239 -0.00000 -0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 0.00000 0.00000 0.00000 0.00000 2.53602 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51117 -0.00000 0.00000 0.00000 0.00000 2.51117 R32 2.79208 -0.00000 -0.00000 -0.00000 -0.00000 2.79208 R33 2.05138 0.00000 0.00000 0.00000 0.00000 2.05138 R34 2.58512 -0.00000 -0.00000 -0.00000 -0.00000 2.58512 R35 2.04095 0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 -0.00000 -0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 -0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 -0.00000 -0.00000 0.00000 -0.00000 2.64518 R42 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R43 2.64318 -0.00000 -0.00000 0.00000 0.00000 2.64318 R44 2.71818 -0.00000 -0.00000 0.00000 0.00000 2.71818 R45 2.62076 -0.00000 -0.00000 0.00000 -0.00000 2.62076 R46 2.04898 0.00000 -0.00000 0.00000 -0.00000 2.04898 R47 2.04751 0.00000 0.00000 -0.00000 0.00000 2.04751 A1 1.55237 0.00000 0.00000 -0.00000 0.00000 1.55237 A2 1.87124 0.00000 0.00000 -0.00000 0.00000 1.87124 A3 1.79422 -0.00000 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3.08419 D55 -2.44745 -0.00000 -0.00000 -0.00000 -0.00001 -2.44746 D56 0.53713 0.00000 -0.00000 -0.00000 -0.00000 0.53713 D57 1.27251 -0.00000 -0.00000 -0.00000 -0.00001 1.27251 D58 -2.02609 -0.00000 -0.00000 -0.00000 -0.00000 -2.02609 D59 -0.19294 0.00000 -0.00000 -0.00000 -0.00000 -0.19294 D60 -2.54970 0.00000 -0.00000 -0.00000 -0.00000 -2.54970 D61 2.32719 0.00000 -0.00000 -0.00000 -0.00000 2.32719 D62 -0.02958 0.00000 -0.00000 0.00000 -0.00000 -0.02958 D63 3.13768 0.00000 -0.00000 0.00000 -0.00000 3.13768 D64 -0.20526 0.00000 -0.00000 -0.00000 -0.00000 -0.20526 D65 -0.01857 0.00000 0.00000 0.00000 0.00000 -0.01857 D66 2.92167 0.00000 -0.00000 -0.00000 -0.00000 2.92167 D67 -2.82308 0.00000 -0.00000 -0.00000 -0.00000 -2.82308 D68 0.53505 0.00000 -0.00000 -0.00000 -0.00000 0.53505 D69 0.51554 0.00000 0.00000 0.00000 0.00000 0.51554 D70 -2.40952 -0.00000 -0.00000 -0.00000 -0.00000 -2.40952 D71 -0.28159 -0.00000 -0.00000 -0.00000 -0.00000 -0.28159 D72 2.62697 -0.00000 0.00000 0.00000 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D91 0.00746 -0.00000 0.00000 0.00000 0.00000 0.00746 D92 -3.12403 0.00000 0.00000 0.00000 0.00000 -3.12402 D93 3.13493 -0.00000 -0.00000 -0.00000 -0.00000 3.13493 D94 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D99 3.12778 -0.00000 -0.00000 -0.00000 -0.00000 3.12778 D100 -0.00892 -0.00000 -0.00000 -0.00000 -0.00000 -0.00892 D101 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14009 -0.00000 0.00000 -0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 -0.00000 -0.00000 -0.00000 3.13538 D104 -0.00335 -0.00000 -0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D109 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 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 0.000019 0.000004 NO Predicted change in Energy=-3.546514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584653 5.330249 7.265218 2 9 0 -1.125423 7.963635 3.821228 3 9 0 3.877693 9.621055 3.833775 4 8 0 3.100402 5.639144 4.899515 5 1 0 3.273688 5.388920 3.970152 6 7 0 5.295555 7.402840 0.961016 7 7 0 4.412876 6.002106 2.487231 8 7 0 4.967168 7.072507 3.096488 9 7 0 2.037918 7.548860 8.475190 10 7 0 -0.336809 9.378623 15.477735 11 6 0 4.632029 6.248140 1.207806 12 6 0 5.484375 7.896154 2.171181 13 6 0 4.926708 7.188468 4.545411 14 6 0 3.519866 6.944323 5.056012 15 6 0 2.407637 8.020042 4.911258 16 6 0 1.048159 7.531966 4.566388 17 6 0 0.103974 8.391324 4.139991 18 6 0 0.340260 9.823142 4.264343 19 6 0 1.629368 10.190994 4.202191 20 6 0 2.656449 9.360460 4.347688 21 6 0 3.044776 7.597287 6.287411 22 6 0 2.261855 6.935264 7.351267 23 6 0 0.958192 5.544102 8.847042 24 6 0 1.299537 6.773125 9.341386 25 6 0 0.947523 7.316333 10.666804 26 6 0 0.338340 6.517527 11.643079 27 6 0 0.004314 7.043584 12.880731 28 6 0 0.282818 8.386626 13.160060 29 6 0 0.896405 9.193139 12.195983 30 6 0 1.225024 8.657214 10.959802 31 6 0 -0.060418 8.936585 14.444084 32 1 0 4.301029 5.570799 0.434178 33 1 0 5.970544 8.826995 2.424543 34 1 0 0.817727 6.479335 4.673710 35 1 0 -0.478057 10.458550 4.597200 36 1 0 3.667898 8.390616 6.688348 37 1 0 0.377328 4.763366 9.315549 38 1 0 0.129575 5.472165 11.442399 39 1 0 -0.466186 6.422526 13.634566 40 1 0 1.110382 10.232212 12.420020 41 1 0 1.700273 9.271546 10.204359 42 1 0 5.298533 8.173798 4.816157 43 1 0 5.571044 6.420353 4.982502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112759 0.000000 3 F 5.953473 5.270519 0.000000 4 O 2.826564 4.942020 4.194711 0.000000 5 H 3.703207 5.099364 4.277193 0.977934 0.000000 6 N 7.603249 7.051544 3.896608 4.841601 4.147134 7 N 5.592799 6.024940 3.898255 2.770098 1.967943 8 N 5.644039 6.199921 2.868038 2.964836 2.542759 9 N 2.567434 5.642529 5.405691 4.190625 5.146634 10 N 9.355575 11.768528 12.385581 11.734431 12.703460 11 C 6.842607 6.551424 4.340656 4.042954 3.195920 12 C 6.909480 6.812976 2.884602 4.268633 3.796005 13 C 4.692511 6.144397 2.743052 2.420989 2.510333 14 C 3.351250 4.913492 2.964253 1.379832 1.912845 15 C 3.667889 3.697818 2.425959 2.479665 2.925496 16 C 3.524070 2.337960 3.592670 2.811663 3.146605 17 C 4.618402 1.340128 3.980825 4.138835 4.369252 18 C 5.544353 2.408805 3.569267 5.052491 5.324836 19 C 5.745518 3.563023 2.348516 4.834205 5.081097 20 C 5.089531 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858686 3.287813 2.400765 3.209202 22 C 1.744156 4.999237 4.711385 2.897270 3.853171 23 C 1.714746 5.954360 7.090689 4.492334 5.400895 24 C 2.544338 6.145721 6.715011 4.925368 5.887567 25 C 3.990144 7.181783 7.783824 6.380398 7.346503 26 C 4.704103 8.087965 9.118340 7.340040 8.292396 27 C 6.080047 9.175913 10.173192 8.675138 9.634580 28 C 6.766489 9.453880 10.071074 9.150084 10.118594 29 C 6.301432 8.702642 8.888066 8.409930 9.369517 30 C 4.984775 7.547509 7.664588 7.025160 7.983357 31 C 8.200490 10.720352 11.338248 10.581243 11.550128 32 H 7.355248 6.829653 5.304814 4.624437 3.686682 33 H 7.409143 7.283465 2.645087 4.952332 4.634900 34 H 2.936748 2.589537 4.465343 2.442850 2.777723 35 H 6.137798 2.691805 4.500753 6.010278 6.337975 36 H 3.746803 5.601662 3.115539 3.330552 4.068681 37 H 2.445985 6.533570 8.117852 5.261508 6.111749 38 H 4.425634 8.115706 9.442078 7.187700 8.107210 39 H 6.779941 9.955461 11.187286 9.467595 10.414216 40 H 7.129246 9.169759 9.041854 9.034071 9.976855 41 H 4.917899 7.102080 6.741487 6.579975 7.511042 42 H 5.279827 6.503943 2.253533 3.356070 3.545598 43 H 4.721274 6.969429 3.798881 2.592536 2.714138 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191236 6.624842 6.143114 0.000000 10 N 15.695936 14.237752 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431143 12 C 1.320421 2.198957 1.342420 7.192997 14.599599 13 C 3.609695 2.430552 1.454119 4.890619 12.329521 14 C 4.486904 2.878172 2.439436 3.775237 11.375943 15 C 4.932082 3.737507 3.277562 3.613906 11.001280 16 C 5.572769 4.240836 4.210741 4.032202 11.152838 17 C 6.167293 5.196789 5.145759 4.821187 11.389183 18 C 6.428436 5.860431 5.508009 5.077956 11.242606 19 C 5.632047 5.313736 4.699835 5.040467 11.474480 20 C 4.718761 4.221952 3.484200 4.549808 11.525532 21 C 5.785698 4.342542 3.762044 2.408835 9.953408 22 C 7.089236 5.399677 5.043877 1.299943 8.874827 23 C 9.190051 7.252021 7.174732 2.307192 7.768312 24 C 9.305660 7.567482 7.248441 1.377413 6.864476 25 C 10.635563 8.980049 8.574770 2.458903 5.389584 26 C 11.809498 10.034792 9.735413 3.740018 4.831800 27 C 13.046299 11.337766 10.970969 4.878488 3.509017 28 C 13.225432 11.689849 11.177903 5.072497 2.596077 29 C 12.197630 10.807781 10.191614 4.225045 3.510715 30 C 10.868230 9.433793 8.851364 2.839462 4.834405 31 C 14.588762 13.099155 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584421 16.196225 33 H 2.150754 3.226493 2.129907 7.328677 14.507681 34 H 5.889644 4.234801 4.478543 4.133281 11.245701 35 H 7.476215 6.945005 6.585431 5.462164 10.934910 36 H 6.035504 4.889719 4.040665 2.560896 9.709128 37 H 10.047587 8.027829 8.066937 3.350035 7.731955 38 H 11.843743 9.940953 9.778427 4.093747 5.635767 39 H 13.956273 12.175593 11.874127 5.844512 3.486047 40 H 12.523170 11.289843 10.572927 4.860286 3.488926 41 H 10.092448 8.809172 8.125897 2.464077 5.654173 42 H 3.931476 3.305228 2.068794 4.940717 12.119321 43 H 4.148918 2.782563 2.084950 5.094642 12.401775 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617669 1.516418 0.000000 15 C 4.669381 4.121855 2.677887 1.554084 0.000000 16 C 5.076653 5.054667 3.893786 2.587352 1.485037 17 C 5.804674 5.750663 4.986982 3.821155 2.457553 18 C 6.367287 5.878480 5.296793 4.361678 2.818460 19 C 5.790373 4.924670 4.472741 3.852773 2.412781 20 C 4.842346 3.857271 3.148129 2.661753 1.475209 21 C 5.490169 4.794196 2.596799 1.472554 1.574314 22 C 6.620572 6.175859 3.877934 2.617416 2.674254 23 C 8.505920 8.401524 6.079234 4.784841 4.870479 24 C 8.805467 8.377703 6.027458 4.829451 4.733785 25 C 10.207314 9.648566 7.302172 6.183553 5.979418 26 C 11.287305 10.867343 8.478217 7.327599 7.201177 27 C 12.581958 12.060365 9.681349 8.578764 8.381046 28 C 12.897485 12.167671 9.859689 8.845016 8.525958 29 C 11.973635 11.100824 8.876559 7.932144 7.531746 30 C 10.607203 9.795976 7.550105 6.561633 6.195922 31 C 14.298457 13.507457 11.221010 10.243214 9.889698 32 H 1.080210 3.134448 4.462126 4.884479 5.443159 33 H 3.150011 1.080287 2.876186 4.058929 4.419189 34 H 5.158958 5.481572 4.171697 2.768380 2.226661 35 H 7.438315 6.928350 6.317246 5.342629 3.791066 36 H 5.962893 4.893760 2.760786 2.185909 2.209894 37 H 9.275911 9.324069 7.023687 5.725012 5.841734 38 H 11.208083 10.977481 8.574767 7.378839 7.371366 39 H 13.433040 12.999613 10.596353 9.473778 9.322393 40 H 12.409213 11.385415 9.264889 8.416914 7.934612 41 H 9.933486 8.985715 6.839063 5.935685 5.484846 42 H 4.143982 2.665994 1.087397 2.175499 2.896544 43 H 3.893550 3.176322 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746065 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726959 4.044953 3.616467 2.649925 22 C 3.095911 4.133867 4.643433 4.573456 3.880563 23 C 4.720562 5.567108 6.300250 6.604447 6.139451 24 C 4.841451 5.576957 5.999932 6.180772 5.785546 25 C 6.105056 6.668318 6.902490 7.107729 6.857851 26 C 7.184183 7.737077 8.085347 8.398090 8.165698 27 C 8.393833 8.844596 9.059854 9.373582 9.231174 28 C 8.669913 9.021843 9.011141 9.236469 9.178256 29 C 7.809818 8.134486 7.976034 8.089107 8.044967 30 C 6.494091 6.916450 6.853567 6.941274 6.801735 31 C 10.038466 10.319820 10.226127 10.455874 10.464142 32 H 5.612709 6.269265 6.959905 6.533139 5.690495 33 H 5.522180 6.127741 6.006436 4.885318 3.868629 34 H 1.082889 2.109502 3.402440 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381288 4.359026 3.684826 2.728061 37 H 5.538022 6.326389 7.149642 7.561294 7.141940 38 H 7.236443 7.864306 8.396421 8.771393 8.475781 39 H 9.260451 9.713300 10.000781 10.371229 10.228803 40 H 8.305103 8.541698 8.202164 8.234303 8.265157 41 H 5.936170 6.332418 6.118634 6.072597 5.934878 42 H 4.305812 5.242897 5.254457 4.231880 2.933980 43 H 4.676037 5.872257 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540167 1.475033 0.000000 26 C 6.097036 4.721659 3.024829 2.507393 1.400824 27 C 7.281680 5.973542 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209433 4.268416 2.793507 29 C 6.486406 5.516677 4.953251 3.764002 2.421447 30 C 5.125054 4.130576 3.771792 2.484877 1.400292 31 C 8.829907 7.726985 6.623699 5.706800 4.231904 32 H 6.320219 7.339354 9.052710 9.475912 10.908691 33 H 4.999405 6.450242 8.783482 8.595313 9.769734 34 H 2.968770 3.076149 4.279147 4.701665 6.052652 35 H 4.842932 5.244573 6.654004 6.264943 6.981827 36 H 1.085542 2.129428 4.483872 3.906920 4.937877 37 H 4.931125 3.482382 1.080023 2.211394 2.944257 38 H 6.291935 4.839901 2.725373 2.734148 2.161375 39 H 8.227247 6.869130 5.071574 4.655329 3.406622 40 H 6.949360 6.155324 5.896414 4.634550 3.406265 41 H 4.466913 3.730110 4.035694 2.673466 2.145541 42 H 2.752522 4.145137 6.480887 6.199319 7.341431 43 H 3.077336 4.102062 6.081192 6.113108 7.381803 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724329 32 H 11.926385 13.249436 13.639024 12.769216 11.391951 33 H 11.047025 12.169976 12.157116 11.016441 9.767263 34 H 6.985941 8.266512 8.714472 7.997219 6.665134 35 H 8.114344 8.972824 8.842758 7.825082 6.828471 36 H 6.256498 7.319969 7.303549 6.217657 4.927883 37 H 2.914789 4.248418 5.283674 5.309353 4.310941 38 H 1.084729 2.133974 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599628 9.713058 9.737731 8.653301 7.387255 43 H 8.470769 9.682919 9.934989 9.031883 7.721370 31 32 33 34 35 31 C 0.000000 32 H 15.054176 0.000000 33 H 13.448192 4.165531 0.000000 34 H 10.112835 5.561696 6.092765 0.000000 35 H 9.972559 8.003782 6.997632 4.185578 0.000000 36 H 8.622637 6.889621 4.865454 3.979352 5.083129 37 H 6.626406 9.743004 9.761306 4.968417 7.445107 38 H 4.587856 11.772497 11.255822 6.877725 8.490584 39 H 2.672165 14.060655 13.148291 9.052546 9.897657 40 H 2.673249 13.250261 11.202917 8.612494 7.985667 41 H 4.602988 10.766425 8.885852 6.258068 6.131422 42 H 11.045233 5.193493 2.568673 4.792612 6.215869 43 H 11.294527 4.798117 3.534781 4.763702 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605913 2.255498 0.000000 39 H 8.319493 4.703003 2.462460 0.000000 40 H 6.540980 6.331144 4.957396 4.298186 0.000000 41 H 4.124308 4.781616 4.293615 4.957497 2.485961 42 H 2.492204 7.489581 8.827459 10.680041 8.921682 43 H 3.227044 6.963877 8.499348 10.550183 9.473355 41 42 43 41 H 0.000000 42 H 6.571548 0.000000 43 H 7.097884 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256893 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7051923685 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000031 0.000023 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3230 3106. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3331 3252. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001549 -0.000000368 -0.000000050 2 9 -0.000000553 -0.000001992 0.000000426 3 9 -0.000001643 0.000001356 -0.000000071 4 8 0.000001030 0.000000752 -0.000000188 5 1 0.000001137 0.000000946 -0.000000316 6 7 -0.000000568 0.000002501 -0.000000368 7 7 0.000000521 0.000001784 -0.000000396 8 7 -0.000000100 0.000002152 -0.000000357 9 7 0.000000265 -0.000000160 -0.000000112 10 7 -0.000000209 -0.000002272 0.000000369 11 6 0.000000243 0.000002040 -0.000000357 12 6 -0.000000714 0.000002548 -0.000000391 13 6 -0.000000041 0.000001991 -0.000000331 14 6 0.000000306 0.000001136 -0.000000173 15 6 -0.000000529 0.000000135 -0.000000014 16 6 -0.000000322 -0.000000572 0.000000069 17 6 -0.000000886 -0.000001025 0.000000267 18 6 -0.000001827 -0.000001221 0.000000409 19 6 -0.000002223 0.000000003 0.000000192 20 6 -0.000001414 0.000000466 0.000000127 21 6 -0.000000102 0.000000585 0.000000005 22 6 0.000000512 0.000000069 -0.000000054 23 6 0.000001584 -0.000001032 -0.000000038 24 6 0.000000820 -0.000000785 -0.000000010 25 6 0.000000608 -0.000001058 0.000000154 26 6 0.000001185 -0.000001584 0.000000263 27 6 0.000001074 -0.000001613 0.000000269 28 6 0.000000165 -0.000001681 0.000000316 29 6 -0.000000553 -0.000001325 0.000000461 30 6 -0.000000220 -0.000000790 0.000000242 31 6 0.000000049 -0.000002109 0.000000116 32 1 0.000000604 0.000001888 -0.000000395 33 1 -0.000001339 0.000002859 -0.000000359 34 1 0.000000501 -0.000000767 0.000000081 35 1 -0.000002128 -0.000001625 0.000000494 36 1 -0.000000567 0.000001045 -0.000000155 37 1 0.000002168 -0.000001368 0.000000030 38 1 0.000001927 -0.000001692 0.000000060 39 1 0.000001553 -0.000002210 0.000000161 40 1 -0.000001107 -0.000001130 0.000000276 41 1 -0.000000706 -0.000000540 0.000000147 42 1 -0.000000614 0.000002261 -0.000000324 43 1 0.000000559 0.000002403 -0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002859 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 0.000000309 RMS 0.000000049 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 90 DE= -6.82D-12 DEPred=-3.55D-11 R= 1.92D-01 Trust test= 1.92D-01 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00218 0.00226 0.00343 0.01053 0.01109 Eigenvalues --- 0.01307 0.01586 0.01606 0.01695 0.01801 Eigenvalues --- 0.01848 0.01892 0.01968 0.02052 0.02093 Eigenvalues --- 0.02114 0.02147 0.02156 0.02189 0.02198 Eigenvalues --- 0.02208 0.02222 0.02276 0.02396 0.02430 Eigenvalues --- 0.02508 0.02560 0.02573 0.02620 0.02735 Eigenvalues --- 0.03294 0.03414 0.04793 0.05357 0.05776 Eigenvalues --- 0.05935 0.05983 0.06616 0.07361 0.07508 Eigenvalues --- 0.08275 0.09104 0.09381 0.10246 0.12369 Eigenvalues --- 0.13143 0.14010 0.15799 0.15883 0.15994 Eigenvalues --- 0.16003 0.16006 0.16013 0.16074 0.16133 Eigenvalues --- 0.16634 0.17020 0.17851 0.20734 0.21537 Eigenvalues --- 0.21996 0.22205 0.22880 0.23124 0.23755 Eigenvalues --- 0.23832 0.24334 0.24407 0.24601 0.24978 Eigenvalues --- 0.25086 0.25616 0.26105 0.26848 0.28581 Eigenvalues --- 0.29515 0.29989 0.30904 0.31476 0.33004 Eigenvalues --- 0.33212 0.33536 0.34352 0.34679 0.35006 Eigenvalues --- 0.35143 0.35257 0.35285 0.35406 0.35419 Eigenvalues --- 0.35454 0.35565 0.35605 0.35749 0.35932 Eigenvalues --- 0.36079 0.36305 0.37131 0.40171 0.42371 Eigenvalues --- 0.42513 0.43749 0.45793 0.46068 0.46358 Eigenvalues --- 0.47037 0.47864 0.48323 0.48977 0.49577 Eigenvalues --- 0.50957 0.51157 0.52055 0.53077 0.54115 Eigenvalues --- 0.55128 0.55615 0.57112 0.59127 0.60907 Eigenvalues --- 0.64824 0.67633 1.29981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.88866162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17591688D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 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0.00000 0.00000 2.09585 A7 2.27655 -0.00000 0.00000 -0.00000 -0.00000 2.27655 A8 1.95004 0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 -0.00000 -0.00000 2.00036 A10 2.15819 -0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 -0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 -0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97810 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 -0.00000 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0.00000 -0.00597 D96 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12778 0.00000 0.00000 0.00000 0.00000 3.12778 D100 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D103 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 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=-9.884001D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584672 5.330242 7.265224 2 9 0 -1.125429 7.963618 3.821244 3 9 0 3.877680 9.621055 3.833765 4 8 0 3.100411 5.639142 4.899515 5 1 0 3.273693 5.388921 3.970151 6 7 0 5.295557 7.402846 0.961012 7 7 0 4.412872 6.002116 2.487228 8 7 0 4.967168 7.072514 3.096485 9 7 0 2.037921 7.548859 8.475190 10 7 0 -0.336818 9.378632 15.477728 11 6 0 4.632026 6.248149 1.207802 12 6 0 5.484378 7.896158 2.171177 13 6 0 4.926709 7.188476 4.545408 14 6 0 3.519869 6.944324 5.056011 15 6 0 2.407636 8.020038 4.911260 16 6 0 1.048158 7.531956 4.566393 17 6 0 0.103968 8.391311 4.140002 18 6 0 0.340248 9.823130 4.264354 19 6 0 1.629355 10.190986 4.202197 20 6 0 2.656441 9.360457 4.347687 21 6 0 3.044779 7.597287 6.287411 22 6 0 2.261863 6.935261 7.351268 23 6 0 0.958207 5.544096 8.847047 24 6 0 1.299543 6.773122 9.341387 25 6 0 0.947525 7.316333 10.666803 26 6 0 0.338306 6.517539 11.643065 27 6 0 0.004278 7.043598 12.880716 28 6 0 0.282815 8.386631 13.160056 29 6 0 0.896435 9.193133 12.195991 30 6 0 1.225057 8.657205 10.959812 31 6 0 -0.060424 8.936593 14.444078 32 1 0 4.301023 5.570809 0.434174 33 1 0 5.970552 8.826998 2.424540 34 1 0 0.817731 6.479325 4.673715 35 1 0 -0.478069 10.458535 4.597216 36 1 0 3.667899 8.390617 6.688347 37 1 0 0.377351 4.763356 9.315556 38 1 0 0.129513 5.472184 11.442377 39 1 0 -0.466250 6.422549 13.634540 40 1 0 1.110437 10.232199 12.420036 41 1 0 1.700332 9.271529 10.204378 42 1 0 5.298530 8.173808 4.816153 43 1 0 5.571050 6.420364 4.982498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112760 0.000000 3 F 5.953476 5.270517 0.000000 4 O 2.826564 4.942022 4.194711 0.000000 5 H 3.703207 5.099364 4.277191 0.977934 0.000000 6 N 7.603253 7.051557 3.896605 4.841604 4.147137 7 N 5.592797 6.024937 3.898245 2.770097 1.967943 8 N 5.644040 6.199926 2.868036 2.964836 2.542761 9 N 2.567434 5.642518 5.405695 4.190626 5.146634 10 N 9.355576 11.768508 12.385582 11.734432 12.703460 11 C 6.842608 6.551428 4.340647 4.042954 3.195921 12 C 6.909483 6.812989 2.884605 4.268636 3.796008 13 C 4.692510 6.144398 2.743053 2.420990 2.510334 14 C 3.351250 4.913492 2.964254 1.379831 1.912844 15 C 3.667891 3.697818 2.425960 2.479665 2.925494 16 C 3.524072 2.337960 3.592669 2.811664 3.146603 17 C 4.618403 1.340128 3.980824 4.138836 4.369251 18 C 5.544354 2.408805 3.569267 5.052493 5.324835 19 C 5.745518 3.563023 2.348516 4.834205 5.081095 20 C 5.089533 4.065813 1.350353 3.788114 4.036908 21 C 2.868366 4.858684 3.287817 2.400766 3.209201 22 C 1.744156 4.999233 4.711389 2.897271 3.853170 23 C 1.714746 5.954353 7.090692 4.492335 5.400895 24 C 2.544338 6.145710 6.715014 4.925369 5.887568 25 C 3.990144 7.181768 7.783827 6.380399 7.346504 26 C 4.704104 8.087926 9.118342 7.340045 8.292399 27 C 6.080048 9.175876 10.173193 8.675142 9.634583 28 C 6.766490 9.453861 10.071075 9.150085 10.118595 29 C 6.301433 8.702645 8.888069 8.409929 9.369516 30 C 4.984776 7.547516 7.664592 7.025159 7.983355 31 C 8.200491 10.720331 11.338249 10.581244 11.550128 32 H 7.355249 6.829653 5.304802 4.624437 3.686682 33 H 7.409148 7.283485 2.645100 4.952336 4.634904 34 H 2.936751 2.589537 4.465342 2.442851 2.777721 35 H 6.137797 2.691806 4.500753 6.010279 6.337974 36 H 3.746802 5.601660 3.115545 3.330552 4.068681 37 H 2.445985 6.533566 8.117855 5.261508 6.111749 38 H 4.425634 8.115651 9.442080 7.187708 8.107217 39 H 6.779941 9.955410 11.187286 9.467600 10.414220 40 H 7.129247 9.169775 9.041857 9.034068 9.976852 41 H 4.917901 7.102109 6.741493 6.579971 7.511038 42 H 5.279826 6.503942 2.253536 3.356070 3.545599 43 H 4.721273 6.969431 3.798883 2.592537 2.714142 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191238 6.624839 6.143115 0.000000 10 N 15.695936 14.237749 13.665490 7.617282 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431141 12 C 1.320421 2.198957 1.342420 7.193000 14.599600 13 C 3.609695 2.430552 1.454119 4.890619 12.329522 14 C 4.486906 2.878169 2.439436 3.775237 11.375942 15 C 4.932086 3.737501 3.277562 3.613903 11.001275 16 C 5.572777 4.240830 4.210743 4.032196 11.152828 17 C 6.167304 5.196785 5.145762 4.821177 11.389166 18 C 6.428447 5.860426 5.508012 5.077946 11.242586 19 C 5.632054 5.313729 4.699836 5.040459 11.474465 20 C 4.718764 4.221944 3.484200 4.549806 11.525525 21 C 5.785700 4.342538 3.762044 2.408835 9.953407 22 C 7.089239 5.399675 5.043877 1.299943 8.874826 23 C 9.190054 7.252020 7.174733 2.307192 7.768313 24 C 9.305663 7.567481 7.248442 1.377414 6.864476 25 C 10.635565 8.980047 8.574771 2.458903 5.389583 26 C 11.809503 10.034795 9.735420 3.740020 4.831799 27 C 13.046303 11.337768 10.970975 4.878489 3.509017 28 C 13.225433 11.689848 11.177903 5.072497 2.596077 29 C 12.197629 10.807775 10.191610 4.225043 3.510715 30 C 10.868228 9.433788 8.851359 2.839459 4.834405 31 C 14.588762 13.099153 12.550671 6.477382 1.157680 32 H 2.150120 2.100849 3.128381 8.584419 16.196221 33 H 2.150754 3.226493 2.129907 7.328682 14.507684 34 H 5.889651 4.234796 4.478544 4.133277 11.245695 35 H 7.476227 6.945000 6.585434 5.462151 10.934883 36 H 6.035505 4.889717 4.040665 2.560897 9.709127 37 H 10.047589 8.027828 8.066937 3.350035 7.731958 38 H 11.843753 9.940960 9.778440 4.093752 5.635766 39 H 13.956279 12.175598 11.874136 5.844514 3.486046 40 H 12.523166 11.289834 10.572918 4.860283 3.488925 41 H 10.092444 8.809163 8.125887 2.464072 5.654172 42 H 3.931475 3.305227 2.068794 4.940717 12.119320 43 H 4.148917 2.782567 2.084950 5.094644 12.401778 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617672 1.516418 0.000000 15 C 4.669379 4.121861 2.677886 1.554084 0.000000 16 C 5.076653 5.054676 3.893787 2.587353 1.485037 17 C 5.804675 5.750675 4.986983 3.821155 2.457553 18 C 6.367288 5.878493 5.296793 4.361678 2.818460 19 C 5.790371 4.924680 4.472740 3.852773 2.412780 20 C 4.842342 3.857278 3.148129 2.661753 1.475209 21 C 5.490169 4.794199 2.596798 1.472554 1.574313 22 C 6.620572 6.175862 3.877934 2.617416 2.674254 23 C 8.505921 8.401527 6.079234 4.784841 4.870478 24 C 8.805467 8.377706 6.027459 4.829452 4.733783 25 C 10.207314 9.648569 7.302173 6.183553 5.979415 26 C 11.287308 10.867351 8.478227 7.327603 7.201169 27 C 12.581960 12.060372 9.681357 8.578767 8.381038 28 C 12.897485 12.167673 9.859690 8.845016 8.525954 29 C 11.973632 11.100822 8.876552 7.932141 7.531746 30 C 10.607200 9.795974 7.550098 6.561630 6.195923 31 C 14.298455 13.507458 11.221011 10.243214 9.889693 32 H 1.080210 3.134448 4.462127 4.884478 5.443154 33 H 3.150011 1.080287 2.876185 4.058934 4.419200 34 H 5.158958 5.481580 4.171698 2.768380 2.226662 35 H 7.438317 6.928363 6.317246 5.342629 3.791066 36 H 5.962892 4.893762 2.760785 2.185909 2.209894 37 H 9.275912 9.324072 7.023687 5.725012 5.841734 38 H 11.208089 10.977494 8.574785 7.378847 7.371357 39 H 13.433043 12.999623 10.596366 9.473783 9.322383 40 H 12.409208 11.385409 9.264877 8.416908 7.934614 41 H 9.933481 8.985709 6.839047 5.935679 5.484853 42 H 4.143982 2.665994 1.087397 2.175499 2.896542 43 H 3.893552 3.176319 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746064 2.359980 1.342005 0.000000 20 C 2.444958 2.738155 2.363421 1.328853 0.000000 21 C 2.636791 3.726957 4.044950 3.616465 2.649926 22 C 3.095909 4.133863 4.643428 4.573452 3.880563 23 C 4.720559 5.567103 6.300245 6.604443 6.139450 24 C 4.841445 5.576948 5.999922 6.180765 5.785544 25 C 6.105049 6.668305 6.902475 7.107718 6.857847 26 C 7.184164 7.737047 8.085315 8.398068 8.165689 27 C 8.393816 8.844566 9.059821 9.373560 9.231164 28 C 8.669905 9.021828 9.011123 9.236455 9.178251 29 C 7.809820 8.134487 7.976033 8.089106 8.044967 30 C 6.494096 6.916455 6.853570 6.941276 6.801737 31 C 10.038456 10.319803 10.226107 10.455859 10.464135 32 H 5.612706 6.269263 6.959903 6.533134 5.690489 33 H 5.522194 6.127760 6.006456 4.885336 3.868643 34 H 1.082889 2.109502 3.402441 3.828511 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381286 4.359024 3.684825 2.728063 37 H 5.538021 6.326386 7.149639 7.561291 7.141940 38 H 7.236417 7.864263 8.396378 8.771365 8.475769 39 H 9.260427 9.713260 10.000739 10.371200 10.228790 40 H 8.305112 8.541710 8.202175 8.234310 8.265161 41 H 5.936187 6.332442 6.118658 6.072613 5.934887 42 H 4.305811 5.242896 5.254455 4.231878 2.933978 43 H 4.676038 5.872258 6.281388 5.510301 4.188326 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540167 1.475033 0.000000 26 C 6.097039 4.721661 3.024828 2.507393 1.400824 27 C 7.281682 5.973543 4.407831 3.778587 2.421881 28 C 7.448809 6.305959 5.209434 4.268416 2.793508 29 C 6.486403 5.516676 4.953253 3.764002 2.421447 30 C 5.125051 4.130575 3.771795 2.484878 1.400292 31 C 8.829906 7.726985 6.623700 5.706800 4.231904 32 H 6.320217 7.339353 9.052710 9.475911 10.908689 33 H 4.999410 6.450247 8.783486 8.595318 9.769739 34 H 2.968770 3.076148 4.279145 4.701662 6.052646 35 H 4.842929 5.244567 6.653996 6.264929 6.981807 36 H 1.085542 2.129428 4.483871 3.906920 4.937878 37 H 4.931125 3.482382 1.080023 2.211395 2.944259 38 H 6.291941 4.839905 2.725370 2.734149 2.161375 39 H 8.227250 6.869132 5.071573 4.655329 3.406622 40 H 6.949355 6.155321 5.896417 4.634550 3.406265 41 H 4.466907 3.730107 4.035697 2.673466 2.145541 42 H 2.752520 4.145136 6.480887 6.199319 7.341432 43 H 3.077335 4.102062 6.081192 6.113111 7.381807 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789964 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438396 2.456682 3.724329 32 H 11.926385 13.249435 13.639022 12.769212 11.391947 33 H 11.047036 12.169985 12.157120 11.016440 9.767262 34 H 6.985925 8.266497 8.714466 7.997223 6.665140 35 H 8.114303 8.972782 8.842734 7.825080 6.828474 36 H 6.256505 7.319974 7.303549 6.217651 4.927876 37 H 2.914787 4.248418 5.283677 5.309358 4.310945 38 H 1.084729 2.133974 3.386432 3.873185 3.402565 39 H 2.149955 1.084135 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599638 9.713066 9.737731 8.653293 7.387246 43 H 8.470786 9.682934 9.934993 9.031874 7.721360 31 32 33 34 35 31 C 0.000000 32 H 15.054173 0.000000 33 H 13.448195 4.165531 0.000000 34 H 10.112829 5.561693 6.092776 0.000000 35 H 9.972533 8.003780 6.997653 4.185578 0.000000 36 H 8.622636 6.889619 4.865458 3.979352 5.083125 37 H 6.626409 9.743004 9.761310 4.968417 7.445102 38 H 4.587855 11.772500 11.255838 6.877700 8.490529 39 H 2.672164 14.060655 13.148304 9.052525 9.897603 40 H 2.673248 13.250256 11.202912 8.612504 7.985680 41 H 4.602988 10.766420 8.885846 6.258084 6.131450 42 H 11.045233 5.193492 2.568673 4.792611 6.215867 43 H 11.294530 4.798121 3.534775 4.763703 7.283344 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605924 2.255489 0.000000 39 H 8.319500 4.703000 2.462460 0.000000 40 H 6.540970 6.331150 4.957396 4.298185 0.000000 41 H 4.124294 4.781622 4.293615 4.957497 2.485961 42 H 2.492202 7.489580 8.827477 10.680054 8.921666 43 H 3.227042 6.963876 8.499377 10.550205 9.473337 41 42 43 41 H 0.000000 42 H 6.571529 0.000000 43 H 7.097861 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256895 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7053622530 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000034 -0.000025 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3191. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2622 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2645. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2780 1346. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001521 -0.000000360 -0.000000161 2 9 -0.000000749 -0.000002044 0.000000358 3 9 -0.000001815 0.000001287 0.000000042 4 8 0.000000976 0.000000750 -0.000000125 5 1 0.000001160 0.000000905 -0.000000375 6 7 -0.000000592 0.000002529 -0.000000450 7 7 0.000000666 0.000001864 -0.000000337 8 7 -0.000000137 0.000002165 -0.000000384 9 7 0.000000202 -0.000000273 0.000000131 10 7 -0.000000230 -0.000002254 0.000000410 11 6 0.000000200 0.000001967 -0.000000345 12 6 -0.000000774 0.000002501 -0.000000209 13 6 -0.000000034 0.000001993 -0.000000400 14 6 0.000000382 0.000001347 -0.000000237 15 6 -0.000000652 0.000000230 -0.000000201 16 6 -0.000000150 -0.000000610 0.000000193 17 6 -0.000000795 -0.000001146 0.000000348 18 6 -0.000001774 -0.000001234 0.000000318 19 6 -0.000001796 -0.000000060 0.000000179 20 6 -0.000001504 0.000000495 0.000000080 21 6 -0.000000115 0.000000542 0.000000068 22 6 0.000000545 0.000000033 -0.000000139 23 6 0.000001614 -0.000000834 0.000000056 24 6 0.000000777 -0.000000735 0.000000100 25 6 0.000000604 -0.000001084 0.000000138 26 6 0.000001362 -0.000001505 0.000000029 27 6 0.000001088 -0.000001904 0.000000203 28 6 0.000000167 -0.000001728 0.000000225 29 6 -0.000000462 -0.000001160 0.000000170 30 6 -0.000000306 -0.000001000 0.000000118 31 6 -0.000000017 -0.000001961 0.000000474 32 1 0.000000625 0.000001891 -0.000000430 33 1 -0.000001367 0.000002868 -0.000000389 34 1 0.000000491 -0.000000737 0.000000077 35 1 -0.000002262 -0.000001519 0.000000554 36 1 -0.000000560 0.000001057 -0.000000163 37 1 0.000002154 -0.000001373 0.000000025 38 1 0.000001989 -0.000001698 0.000000115 39 1 0.000001580 -0.000002259 0.000000261 40 1 -0.000001161 -0.000001042 0.000000296 41 1 -0.000000786 -0.000000514 0.000000174 42 1 -0.000000615 0.000002212 -0.000000331 43 1 0.000000551 0.000002397 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002868 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 0.000000279 RMS 0.000000065 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 91 DE= 1.23D-11 DEPred=-9.88D-12 R=-1.24D+00 Trust test=-1.24D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00109 0.00238 0.00367 0.01042 0.01145 Eigenvalues --- 0.01326 0.01578 0.01603 0.01716 0.01802 Eigenvalues --- 0.01847 0.01893 0.01969 0.02061 0.02093 Eigenvalues --- 0.02115 0.02146 0.02155 0.02188 0.02198 Eigenvalues --- 0.02208 0.02222 0.02274 0.02388 0.02430 Eigenvalues --- 0.02508 0.02560 0.02575 0.02622 0.02744 Eigenvalues --- 0.03287 0.03506 0.04750 0.05397 0.05814 Eigenvalues --- 0.05948 0.06079 0.06636 0.07368 0.07572 Eigenvalues --- 0.08306 0.09139 0.09396 0.10648 0.12488 Eigenvalues --- 0.13191 0.14357 0.15814 0.15890 0.15999 Eigenvalues --- 0.16003 0.16008 0.16014 0.16074 0.16149 Eigenvalues --- 0.16621 0.17108 0.17872 0.20740 0.21703 Eigenvalues --- 0.22004 0.22224 0.22884 0.23117 0.23762 Eigenvalues --- 0.23851 0.24333 0.24408 0.24603 0.24979 Eigenvalues --- 0.25118 0.25674 0.26155 0.27014 0.28651 Eigenvalues --- 0.29655 0.30018 0.31131 0.31702 0.33078 Eigenvalues --- 0.33233 0.33596 0.34355 0.34679 0.35026 Eigenvalues --- 0.35150 0.35261 0.35287 0.35407 0.35424 Eigenvalues --- 0.35462 0.35568 0.35608 0.35748 0.35933 Eigenvalues --- 0.36081 0.36310 0.37191 0.40177 0.42374 Eigenvalues --- 0.42512 0.43901 0.45798 0.46125 0.46385 Eigenvalues --- 0.47042 0.47862 0.48361 0.49081 0.49539 Eigenvalues --- 0.50980 0.51502 0.52072 0.53115 0.54186 Eigenvalues --- 0.55170 0.55648 0.57195 0.59117 0.60997 Eigenvalues --- 0.64817 0.67677 1.29989 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-9.34233827D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30364 0.69636 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001414 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 0.00000 0.00000 -0.00000 0.00000 2.45654 R14 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R15 2.18770 0.00000 -0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R18 2.86561 -0.00000 -0.00000 -0.00000 -0.00000 2.86561 R19 2.05488 -0.00000 -0.00000 0.00000 -0.00000 2.05488 R20 2.06683 0.00000 -0.00000 0.00000 0.00000 2.06683 R21 2.93679 -0.00000 0.00000 -0.00000 0.00000 2.93679 R22 2.78272 0.00000 -0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 -0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 -0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 0.00000 0.00000 0.00000 0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 -0.00000 0.00000 -0.00000 2.04636 R28 2.75239 0.00000 -0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 0.00000 0.00000 0.00000 0.00000 2.53602 R30 2.05640 0.00000 0.00000 -0.00000 0.00000 2.05640 R31 2.51117 -0.00000 0.00000 0.00000 0.00000 2.51117 R32 2.79208 -0.00000 -0.00000 -0.00000 -0.00000 2.79208 R33 2.05138 0.00000 0.00000 0.00000 0.00000 2.05138 R34 2.58512 -0.00000 -0.00000 0.00000 -0.00000 2.58512 R35 2.04095 0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 -0.00000 -0.00000 0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 -0.00000 0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 -0.00000 0.00000 -0.00000 2.64617 R39 2.61854 0.00000 0.00000 -0.00000 0.00000 2.61854 R40 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 -0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 -0.00000 0.00000 2.71818 R45 2.62076 0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 0.00000 0.00000 -0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 0.00000 0.00000 -0.00000 0.00000 1.87124 A3 1.79422 -0.00000 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0.00746 -0.00000 0.00000 0.00000 0.00000 0.00746 D92 -3.12403 0.00000 0.00000 0.00000 0.00000 -3.12402 D93 3.13493 -0.00000 -0.00000 -0.00000 -0.00000 3.13493 D94 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D99 3.12778 -0.00000 -0.00000 -0.00000 -0.00000 3.12778 D100 -0.00892 -0.00000 -0.00000 -0.00000 -0.00000 -0.00892 D101 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14009 -0.00000 0.00000 -0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 -0.00000 0.00000 -0.00000 3.13538 D104 -0.00335 -0.00000 -0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D109 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 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=-2.671468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584659 5.330247 7.265220 2 9 0 -1.125424 7.963629 3.821233 3 9 0 3.877690 9.621055 3.833774 4 8 0 3.100405 5.639143 4.899515 5 1 0 3.273690 5.388920 3.970152 6 7 0 5.295554 7.402843 0.961014 7 7 0 4.412874 6.002110 2.487230 8 7 0 4.967167 7.072509 3.096487 9 7 0 2.037920 7.548859 8.475190 10 7 0 -0.336814 9.378627 15.477732 11 6 0 4.632027 6.248144 1.207804 12 6 0 5.484375 7.896156 2.171180 13 6 0 4.926708 7.188470 4.545410 14 6 0 3.519868 6.944323 5.056012 15 6 0 2.407637 8.020040 4.911259 16 6 0 1.048159 7.531962 4.566389 17 6 0 0.103972 8.391319 4.139994 18 6 0 0.340257 9.823138 4.264347 19 6 0 1.629365 10.190991 4.202194 20 6 0 2.656447 9.360459 4.347688 21 6 0 3.044777 7.597286 6.287411 22 6 0 2.261858 6.935263 7.351268 23 6 0 0.958197 5.544100 8.847044 24 6 0 1.299539 6.773124 9.341387 25 6 0 0.947524 7.316333 10.666804 26 6 0 0.338329 6.517531 11.643075 27 6 0 0.004302 7.043589 12.880726 28 6 0 0.282817 8.386628 13.160058 29 6 0 0.896414 9.193137 12.195985 30 6 0 1.225035 8.657211 10.959806 31 6 0 -0.060421 8.936588 14.444081 32 1 0 4.301025 5.570804 0.434176 33 1 0 5.970546 8.826997 2.424543 34 1 0 0.817728 6.479331 4.673711 35 1 0 -0.478060 10.458545 4.597205 36 1 0 3.667899 8.390616 6.688348 37 1 0 0.377336 4.763363 9.315551 38 1 0 0.129556 5.472171 11.442393 39 1 0 -0.466207 6.422534 13.634557 40 1 0 1.110399 10.232208 12.420024 41 1 0 1.700292 9.271540 10.204365 42 1 0 5.298533 8.173800 4.816156 43 1 0 5.571046 6.420355 4.982499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112759 0.000000 3 F 5.953474 5.270519 0.000000 4 O 2.826564 4.942020 4.194711 0.000000 5 H 3.703207 5.099363 4.277193 0.977934 0.000000 6 N 7.603250 7.051546 3.896608 4.841602 4.147135 7 N 5.592798 6.024937 3.898252 2.770098 1.967943 8 N 5.644039 6.199921 2.868037 2.964836 2.542760 9 N 2.567434 5.642526 5.405691 4.190626 5.146634 10 N 9.355575 11.768521 12.385578 11.734431 12.703460 11 C 6.842607 6.551423 4.340653 4.042954 3.195921 12 C 6.909481 6.812979 2.884603 4.268634 3.796006 13 C 4.692511 6.144397 2.743052 2.420989 2.510333 14 C 3.351250 4.913492 2.964253 1.379832 1.912844 15 C 3.667890 3.697818 2.425959 2.479665 2.925495 16 C 3.524070 2.337960 3.592670 2.811663 3.146604 17 C 4.618402 1.340128 3.980825 4.138835 4.369251 18 C 5.544353 2.408805 3.569267 5.052491 5.324835 19 C 5.745518 3.563023 2.348516 4.834206 5.081096 20 C 5.089532 4.065813 1.350353 3.788113 4.036910 21 C 2.868366 4.858685 3.287813 2.400766 3.209201 22 C 1.744156 4.999236 4.711385 2.897271 3.853170 23 C 1.714746 5.954358 7.090689 4.492335 5.400895 24 C 2.544338 6.145718 6.715011 4.925368 5.887568 25 C 3.990144 7.181779 7.783824 6.380398 7.346504 26 C 4.704104 8.087953 9.118339 7.340042 8.292397 27 C 6.080047 9.175902 10.173190 8.675140 9.634581 28 C 6.766489 9.453874 10.071072 9.150084 10.118594 29 C 6.301432 8.702643 8.888064 8.409930 9.369517 30 C 4.984775 7.547512 7.664587 7.025160 7.983356 31 C 8.200490 10.720345 11.338246 10.581243 11.550127 32 H 7.355249 6.829650 5.304811 4.624437 3.686682 33 H 7.409145 7.283470 2.645091 4.952334 4.634901 34 H 2.936749 2.589537 4.465343 2.442850 2.777722 35 H 6.137797 2.691805 4.500753 6.010278 6.337974 36 H 3.746803 5.601661 3.115539 3.330552 4.068681 37 H 2.445985 6.533569 8.117852 5.261508 6.111750 38 H 4.425634 8.115689 9.442077 7.187703 8.107212 39 H 6.779941 9.955445 11.187284 9.467596 10.414217 40 H 7.129246 9.169764 9.041852 9.034070 9.976854 41 H 4.917900 7.102090 6.741487 6.579974 7.511041 42 H 5.279827 6.503943 2.253534 3.356070 3.545599 43 H 4.721274 6.969429 3.798882 2.592536 2.714139 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191236 6.624841 6.143114 0.000000 10 N 15.695935 14.237751 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431142 12 C 1.320421 2.198957 1.342420 7.192998 14.599599 13 C 3.609695 2.430552 1.454119 4.890619 12.329522 14 C 4.486904 2.878171 2.439436 3.775237 11.375942 15 C 4.932082 3.737504 3.277562 3.613905 11.001278 16 C 5.572770 4.240832 4.210741 4.032200 11.152834 17 C 6.167294 5.196786 5.145759 4.821184 11.389177 18 C 6.428437 5.860428 5.508008 5.077953 11.242598 19 C 5.632047 5.313733 4.699835 5.040465 11.474474 20 C 4.718761 4.221949 3.484200 4.549807 11.525528 21 C 5.785699 4.342540 3.762044 2.408835 9.953407 22 C 7.089237 5.399677 5.043877 1.299943 8.874826 23 C 9.190052 7.252021 7.174733 2.307192 7.768312 24 C 9.305661 7.567482 7.248441 1.377414 6.864476 25 C 10.635563 8.980048 8.574770 2.458903 5.389583 26 C 11.809499 10.034793 9.735415 3.740018 4.831799 27 C 13.046300 11.337767 10.970971 4.878488 3.509017 28 C 13.225432 11.689849 11.177903 5.072497 2.596077 29 C 12.197629 10.807779 10.191613 4.225044 3.510715 30 C 10.868229 9.433792 8.851362 2.839461 4.834405 31 C 14.588761 13.099154 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584420 16.196223 33 H 2.150754 3.226493 2.129907 7.328678 14.507682 34 H 5.889645 4.234798 4.478542 4.133280 11.245699 35 H 7.476217 6.945002 6.585431 5.462160 10.934900 36 H 6.035504 4.889718 4.040665 2.560897 9.709127 37 H 10.047588 8.027829 8.066937 3.350035 7.731956 38 H 11.843746 9.940955 9.778431 4.093749 5.635766 39 H 13.956274 12.175595 11.874130 5.844513 3.486047 40 H 12.523168 11.289840 10.572923 4.860285 3.488925 41 H 10.092446 8.809169 8.125893 2.464075 5.654172 42 H 3.931476 3.305228 2.068794 4.940717 12.119321 43 H 4.148918 2.782564 2.084950 5.094643 12.401777 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617670 1.516418 0.000000 15 C 4.669379 4.121857 2.677887 1.554084 0.000000 16 C 5.076652 5.054669 3.893786 2.587353 1.485037 17 C 5.804672 5.750665 4.986982 3.821155 2.457553 18 C 6.367285 5.878483 5.296792 4.361678 2.818460 19 C 5.790371 4.924672 4.472741 3.852773 2.412781 20 C 4.842344 3.857273 3.148129 2.661753 1.475209 21 C 5.490169 4.794197 2.596799 1.472554 1.574314 22 C 6.620572 6.175860 3.877935 2.617416 2.674254 23 C 8.505921 8.401525 6.079235 4.784841 4.870478 24 C 8.805466 8.377704 6.027459 4.829452 4.733784 25 C 10.207314 9.648567 7.302173 6.183553 5.979417 26 C 11.287306 10.867345 8.478221 7.327601 7.201174 27 C 12.581958 12.060367 9.681352 8.578765 8.381043 28 C 12.897485 12.167671 9.859689 8.845016 8.525956 29 C 11.973634 11.100823 8.876557 7.932143 7.531745 30 C 10.607202 9.795975 7.550103 6.561632 6.195922 31 C 14.298456 13.507456 11.221010 10.243214 9.889695 32 H 1.080210 3.134448 4.462126 4.884479 5.443156 33 H 3.150011 1.080287 2.876186 4.058930 4.419192 34 H 5.158956 5.481573 4.171697 2.768380 2.226661 35 H 7.438313 6.928353 6.317246 5.342629 3.791066 36 H 5.962893 4.893760 2.760786 2.185909 2.209894 37 H 9.275911 9.324070 7.023687 5.725012 5.841734 38 H 11.208085 10.977485 8.574773 7.378842 7.371363 39 H 13.433041 12.999616 10.596358 9.473779 9.322389 40 H 12.409211 11.385413 9.264886 8.416912 7.934612 41 H 9.933484 8.985713 6.839058 5.935683 5.484848 42 H 4.143982 2.665994 1.087397 2.175499 2.896544 43 H 3.893551 3.176321 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746065 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726959 4.044952 3.616467 2.649925 22 C 3.095911 4.133866 4.643431 4.573454 3.880562 23 C 4.720561 5.567106 6.300248 6.604446 6.139450 24 C 4.841449 5.576954 5.999929 6.180770 5.785545 25 C 6.105054 6.668314 6.902485 7.107725 6.857849 26 C 7.184177 7.737068 8.085336 8.398083 8.165695 27 C 8.393828 8.844586 9.059843 9.373575 9.231170 28 C 8.669910 9.021838 9.011134 9.236464 9.178253 29 C 7.809818 8.134486 7.976033 8.089106 8.044966 30 C 6.494093 6.916452 6.853567 6.941274 6.801734 31 C 10.038462 10.319814 10.226119 10.455868 10.464138 32 H 5.612706 6.269262 6.959902 6.533135 5.690492 33 H 5.522184 6.127746 6.006441 4.885323 3.868633 34 H 1.082889 2.109502 3.402440 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381287 4.359025 3.684825 2.728061 37 H 5.538022 6.326388 7.149641 7.561293 7.141939 38 H 7.236435 7.864293 8.396407 8.771384 8.475777 39 H 9.260443 9.713287 10.000767 10.371219 10.228798 40 H 8.305106 8.541701 8.202167 8.234304 8.265157 41 H 5.936176 6.332426 6.118642 6.072601 5.934880 42 H 4.305812 5.242897 5.254457 4.231880 2.933980 43 H 4.676037 5.872257 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097037 4.721660 3.024829 2.507393 1.400824 27 C 7.281681 5.973542 4.407831 3.778586 2.421881 28 C 7.448809 6.305958 5.209433 4.268416 2.793507 29 C 6.486405 5.516677 4.953251 3.764002 2.421447 30 C 5.125053 4.130576 3.771793 2.484878 1.400292 31 C 8.829907 7.726985 6.623699 5.706800 4.231903 32 H 6.320218 7.339353 9.052710 9.475911 10.908690 33 H 4.999406 6.450243 8.783483 8.595314 9.769735 34 H 2.968770 3.076149 4.279147 4.701665 6.052650 35 H 4.842931 5.244572 6.654001 6.264938 6.981820 36 H 1.085542 2.129428 4.483872 3.906920 4.937878 37 H 4.931125 3.482382 1.080023 2.211394 2.944258 38 H 6.291937 4.839903 2.725372 2.734148 2.161375 39 H 8.227248 6.869131 5.071573 4.655329 3.406622 40 H 6.949358 6.155323 5.896415 4.634550 3.406265 41 H 4.466911 3.730109 4.035695 2.673466 2.145541 42 H 2.752522 4.145137 6.480887 6.199319 7.341431 43 H 3.077336 4.102062 6.081193 6.113110 7.381805 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789964 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249436 13.639023 12.769214 11.391949 33 H 11.047028 12.169979 12.157117 11.016441 9.767262 34 H 6.985936 8.266507 8.714470 7.997221 6.665136 35 H 8.114330 8.972810 8.842750 7.825081 6.828471 36 H 6.256501 7.319971 7.303549 6.217655 4.927881 37 H 2.914789 4.248418 5.283675 5.309355 4.310942 38 H 1.084729 2.133974 3.386432 3.873185 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599632 9.713061 9.737731 8.653299 7.387253 43 H 8.470775 9.682925 9.934992 9.031881 7.721368 31 32 33 34 35 31 C 0.000000 32 H 15.054175 0.000000 33 H 13.448193 4.165531 0.000000 34 H 10.112833 5.561694 6.092768 0.000000 35 H 9.972550 8.003779 6.997638 4.185578 0.000000 36 H 8.622636 6.889620 4.865455 3.979352 5.083128 37 H 6.626407 9.743004 9.761307 4.968417 7.445105 38 H 4.587855 11.772499 11.255827 6.877718 8.490566 39 H 2.672164 14.060655 13.148295 9.052540 9.897639 40 H 2.673248 13.250258 11.202915 8.612497 7.985671 41 H 4.602988 10.766423 8.885850 6.258073 6.131431 42 H 11.045233 5.193493 2.568673 4.792612 6.215869 43 H 11.294529 4.798118 3.534780 4.763702 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605917 2.255495 0.000000 39 H 8.319495 4.703002 2.462460 0.000000 40 H 6.540977 6.331146 4.957396 4.298185 0.000000 41 H 4.124303 4.781618 4.293615 4.957497 2.485961 42 H 2.492204 7.489581 8.827465 10.680045 8.921677 43 H 3.227044 6.963877 8.499358 10.550191 9.473350 41 42 43 41 H 0.000000 42 H 6.571542 0.000000 43 H 7.097878 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256894 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7053153833 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1783. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2466 1674. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2640. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3134 1137. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001546 -0.000000403 -0.000000101 2 9 -0.000000614 -0.000002003 0.000000405 3 9 -0.000001711 0.000001343 -0.000000046 4 8 0.000001031 0.000000749 -0.000000200 5 1 0.000001139 0.000000938 -0.000000312 6 7 -0.000000568 0.000002507 -0.000000396 7 7 0.000000559 0.000001820 -0.000000362 8 7 -0.000000107 0.000002145 -0.000000369 9 7 0.000000196 -0.000000211 0.000000028 10 7 -0.000000205 -0.000002272 0.000000374 11 6 0.000000237 0.000002028 -0.000000365 12 6 -0.000000745 0.000002534 -0.000000332 13 6 -0.000000025 0.000001995 -0.000000358 14 6 0.000000306 0.000001164 -0.000000205 15 6 -0.000000561 0.000000195 -0.000000056 16 6 -0.000000255 -0.000000577 0.000000111 17 6 -0.000000853 -0.000001115 0.000000299 18 6 -0.000001811 -0.000001151 0.000000370 19 6 -0.000002061 -0.000000085 0.000000211 20 6 -0.000001451 0.000000496 0.000000097 21 6 -0.000000104 0.000000602 -0.000000026 22 6 0.000000511 0.000000042 -0.000000064 23 6 0.000001601 -0.000000917 0.000000020 24 6 0.000000816 -0.000000737 0.000000047 25 6 0.000000611 -0.000001074 0.000000129 26 6 0.000001281 -0.000001538 0.000000075 27 6 0.000001019 -0.000001997 0.000000156 28 6 0.000000206 -0.000001741 0.000000168 29 6 -0.000000380 -0.000001131 0.000000144 30 6 -0.000000235 -0.000000957 0.000000135 31 6 -0.000000098 -0.000001879 0.000000648 32 1 0.000000606 0.000001883 -0.000000398 33 1 -0.000001345 0.000002856 -0.000000365 34 1 0.000000493 -0.000000756 0.000000078 35 1 -0.000002178 -0.000001595 0.000000515 36 1 -0.000000562 0.000001043 -0.000000142 37 1 0.000002172 -0.000001364 0.000000016 38 1 0.000001930 -0.000001665 0.000000093 39 1 0.000001525 -0.000002230 0.000000253 40 1 -0.000001116 -0.000001051 0.000000330 41 1 -0.000000735 -0.000000539 0.000000188 42 1 -0.000000621 0.000002242 -0.000000323 43 1 0.000000556 0.000002407 -0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002856 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 0.000000293 RMS 0.000000031 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 92 DE= -4.82D-11 DEPred=-2.67D-11 R= 1.80D+00 Trust test= 1.80D+00 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00216 0.00227 0.00347 0.01052 0.01113 Eigenvalues --- 0.01308 0.01587 0.01606 0.01697 0.01801 Eigenvalues --- 0.01847 0.01891 0.01968 0.02052 0.02093 Eigenvalues --- 0.02114 0.02147 0.02156 0.02189 0.02199 Eigenvalues --- 0.02208 0.02222 0.02276 0.02393 0.02431 Eigenvalues --- 0.02508 0.02560 0.02572 0.02620 0.02737 Eigenvalues --- 0.03299 0.03422 0.04791 0.05352 0.05779 Eigenvalues --- 0.05933 0.05987 0.06621 0.07357 0.07514 Eigenvalues --- 0.08277 0.09104 0.09365 0.10284 0.12381 Eigenvalues --- 0.13149 0.14036 0.15800 0.15883 0.15995 Eigenvalues --- 0.16004 0.16007 0.16014 0.16073 0.16135 Eigenvalues --- 0.16621 0.17026 0.17857 0.20737 0.21536 Eigenvalues --- 0.21998 0.22209 0.22877 0.23108 0.23755 Eigenvalues --- 0.23835 0.24347 0.24406 0.24600 0.24979 Eigenvalues --- 0.25097 0.25631 0.26111 0.26888 0.28575 Eigenvalues --- 0.29507 0.29987 0.30934 0.31468 0.33019 Eigenvalues --- 0.33208 0.33533 0.34352 0.34681 0.35006 Eigenvalues --- 0.35146 0.35262 0.35287 0.35408 0.35421 Eigenvalues --- 0.35457 0.35567 0.35613 0.35753 0.35933 Eigenvalues --- 0.36076 0.36305 0.37143 0.40060 0.42332 Eigenvalues --- 0.42512 0.43781 0.45799 0.46172 0.46362 Eigenvalues --- 0.47011 0.47862 0.48345 0.48956 0.49522 Eigenvalues --- 0.50965 0.51186 0.52052 0.53083 0.54104 Eigenvalues --- 0.55147 0.55631 0.57105 0.59125 0.60933 Eigenvalues --- 0.64816 0.67650 1.29979 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-1.05050691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16149577D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 -0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 -0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 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0.00000 2.09585 A7 2.27655 -0.00000 0.00000 -0.00000 -0.00000 2.27655 A8 1.95004 0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 -0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 -0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 -0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 -0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97810 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 0.00000 0.00000 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D96 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12778 0.00000 0.00000 0.00000 0.00000 3.12778 D100 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14009 D103 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14120 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 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=-3.055653D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584666 5.330245 7.265222 2 9 0 -1.125428 7.963620 3.821240 3 9 0 3.877681 9.621056 3.833766 4 8 0 3.100410 5.639143 4.899516 5 1 0 3.273694 5.388921 3.970153 6 7 0 5.295556 7.402844 0.961013 7 7 0 4.412876 6.002112 2.487230 8 7 0 4.967168 7.072513 3.096486 9 7 0 2.037921 7.548860 8.475190 10 7 0 -0.336814 9.378629 15.477731 11 6 0 4.632029 6.248145 1.207804 12 6 0 5.484376 7.896158 2.171178 13 6 0 4.926709 7.188476 4.545409 14 6 0 3.519869 6.944325 5.056011 15 6 0 2.407635 8.020039 4.911258 16 6 0 1.048158 7.531958 4.566391 17 6 0 0.103968 8.391313 4.139999 18 6 0 0.340249 9.823132 4.264351 19 6 0 1.629356 10.190988 4.202194 20 6 0 2.656441 9.360458 4.347686 21 6 0 3.044778 7.597288 6.287411 22 6 0 2.261861 6.935263 7.351268 23 6 0 0.958203 5.544098 8.847045 24 6 0 1.299542 6.773123 9.341387 25 6 0 0.947525 7.316333 10.666803 26 6 0 0.338310 6.517537 11.643067 27 6 0 0.004283 7.043596 12.880718 28 6 0 0.282817 8.386629 13.160057 29 6 0 0.896433 9.193133 12.195991 30 6 0 1.225054 8.657206 10.959812 31 6 0 -0.060421 8.936590 14.444081 32 1 0 4.301028 5.570804 0.434176 33 1 0 5.970547 8.827000 2.424540 34 1 0 0.817730 6.479326 4.673713 35 1 0 -0.478068 10.458537 4.597212 36 1 0 3.667897 8.390619 6.688347 37 1 0 0.377345 4.763359 9.315553 38 1 0 0.129520 5.472182 11.442379 39 1 0 -0.466242 6.422545 13.634543 40 1 0 1.110433 10.232199 12.420036 41 1 0 1.700326 9.271531 10.204377 42 1 0 5.298530 8.173808 4.816153 43 1 0 5.571049 6.420364 4.982500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112757 0.000000 3 F 5.953475 5.270518 0.000000 4 O 2.826564 4.942021 4.194711 0.000000 5 H 3.703207 5.099365 4.277192 0.977934 0.000000 6 N 7.603251 7.051554 3.896606 4.841602 4.147136 7 N 5.592798 6.024940 3.898249 2.770097 1.967943 8 N 5.644039 6.199925 2.868037 2.964836 2.542760 9 N 2.567434 5.642522 5.405694 4.190626 5.146634 10 N 9.355576 11.768515 12.385582 11.734432 12.703460 11 C 6.842607 6.551428 4.340650 4.042954 3.195921 12 C 6.909482 6.812985 2.884604 4.268635 3.796006 13 C 4.692510 6.144398 2.743053 2.420990 2.510334 14 C 3.351250 4.913492 2.964254 1.379832 1.912844 15 C 3.667890 3.697818 2.425960 2.479665 2.925495 16 C 3.524070 2.337960 3.592669 2.811664 3.146605 17 C 4.618400 1.340128 3.980824 4.138836 4.369253 18 C 5.544351 2.408805 3.569267 5.052492 5.324836 19 C 5.745516 3.563023 2.348516 4.834205 5.081096 20 C 5.089532 4.065813 1.350353 3.788114 4.036910 21 C 2.868366 4.858684 3.287816 2.400766 3.209201 22 C 1.744156 4.999234 4.711388 2.897271 3.853170 23 C 1.714746 5.954353 7.090691 4.492335 5.400895 24 C 2.544338 6.145713 6.715014 4.925368 5.887568 25 C 3.990144 7.181772 7.783827 6.380398 7.346504 26 C 4.704104 8.087933 9.118341 7.340044 8.292398 27 C 6.080048 9.175883 10.173193 8.675141 9.634582 28 C 6.766489 9.453867 10.071076 9.150085 10.118594 29 C 6.301433 8.702648 8.888069 8.409929 9.369516 30 C 4.984776 7.547519 7.664592 7.025158 7.983355 31 C 8.200491 10.720338 11.338250 10.581244 11.550128 32 H 7.355248 6.829655 5.304807 4.624436 3.686682 33 H 7.409146 7.283478 2.645095 4.952335 4.634902 34 H 2.936749 2.589537 4.465342 2.442851 2.777722 35 H 6.137795 2.691806 4.500753 6.010278 6.337975 36 H 3.746802 5.601660 3.115544 3.330552 4.068681 37 H 2.445985 6.533565 8.117854 5.261508 6.111749 38 H 4.425634 8.115659 9.442079 7.187706 8.107215 39 H 6.779941 9.955419 11.187286 9.467599 10.414219 40 H 7.129247 9.169778 9.041858 9.034068 9.976852 41 H 4.917900 7.102109 6.741493 6.579971 7.511039 42 H 5.279827 6.503942 2.253535 3.356070 3.545599 43 H 4.721274 6.969431 3.798883 2.592537 2.714141 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191237 6.624840 6.143115 0.000000 10 N 15.695936 14.237750 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431142 12 C 1.320421 2.198957 1.342420 7.192999 14.599600 13 C 3.609695 2.430552 1.454119 4.890619 12.329522 14 C 4.486905 2.878170 2.439436 3.775237 11.375943 15 C 4.932084 3.737503 3.277562 3.613905 11.001278 16 C 5.572774 4.240833 4.210743 4.032198 11.152833 17 C 6.167301 5.196788 5.145762 4.821180 11.389172 18 C 6.428444 5.860429 5.508012 5.077949 11.242592 19 C 5.632053 5.313733 4.699837 5.040462 11.474470 20 C 4.718764 4.221948 3.484201 4.549807 11.525528 21 C 5.785700 4.342540 3.762044 2.408835 9.953408 22 C 7.089238 5.399676 5.043877 1.299943 8.874827 23 C 9.190053 7.252020 7.174733 2.307192 7.768313 24 C 9.305662 7.567481 7.248442 1.377413 6.864477 25 C 10.635564 8.980048 8.574771 2.458902 5.389584 26 C 11.809502 10.034794 9.735418 3.740020 4.831800 27 C 13.046302 11.337768 10.970974 4.878489 3.509017 28 C 13.225433 11.689848 11.177903 5.072497 2.596077 29 C 12.197629 10.807776 10.191610 4.225043 3.510715 30 C 10.868228 9.433789 8.851360 2.839459 4.834405 31 C 14.588762 13.099154 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584420 16.196223 33 H 2.150754 3.226493 2.129907 7.328680 14.507684 34 H 5.889648 4.234798 4.478544 4.133279 11.245698 35 H 7.476225 6.945003 6.585434 5.462155 10.934891 36 H 6.035505 4.889718 4.040665 2.560897 9.709127 37 H 10.047588 8.027828 8.066937 3.350035 7.731958 38 H 11.843750 9.940959 9.778437 4.093751 5.635766 39 H 13.956277 12.175597 11.874134 5.844514 3.486047 40 H 12.523167 11.289836 10.572919 4.860283 3.488926 41 H 10.092445 8.809165 8.125888 2.464072 5.654173 42 H 3.931476 3.305228 2.068794 4.940716 12.119320 43 H 4.148918 2.782566 2.084950 5.094643 12.401776 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617671 1.516418 0.000000 15 C 4.669380 4.121859 2.677886 1.554084 0.000000 16 C 5.076654 5.054673 3.893787 2.587353 1.485037 17 C 5.804676 5.750672 4.986983 3.821155 2.457553 18 C 6.367290 5.878490 5.296793 4.361678 2.818460 19 C 5.790374 4.924677 4.472740 3.852773 2.412780 20 C 4.842344 3.857276 3.148129 2.661753 1.475209 21 C 5.490169 4.794198 2.596798 1.472554 1.574314 22 C 6.620572 6.175861 3.877934 2.617416 2.674254 23 C 8.505921 8.401526 6.079234 4.784841 4.870478 24 C 8.805467 8.377705 6.027459 4.829452 4.733784 25 C 10.207314 9.648568 7.302173 6.183553 5.979416 26 C 11.287307 10.867349 8.478225 7.327603 7.201171 27 C 12.581959 12.060370 9.681356 8.578766 8.381040 28 C 12.897485 12.167672 9.859689 8.845016 8.525956 29 C 11.973633 11.100822 8.876552 7.932141 7.531747 30 C 10.607201 9.795974 7.550098 6.561631 6.195924 31 C 14.298456 13.507458 11.221010 10.243214 9.889695 32 H 1.080210 3.134448 4.462126 4.884478 5.443156 33 H 3.150011 1.080287 2.876185 4.058932 4.419196 34 H 5.158958 5.481576 4.171697 2.768380 2.226662 35 H 7.438318 6.928360 6.317246 5.342629 3.791066 36 H 5.962893 4.893761 2.760785 2.185909 2.209894 37 H 9.275911 9.324071 7.023687 5.725012 5.841734 38 H 11.208088 10.977491 8.574782 7.378845 7.371358 39 H 13.433042 12.999621 10.596364 9.473782 9.322385 40 H 12.409209 11.385410 9.264878 8.416909 7.934616 41 H 9.933482 8.985709 6.839048 5.935679 5.484854 42 H 4.143982 2.665994 1.087397 2.175499 2.896543 43 H 3.893552 3.176320 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746065 2.359980 1.342005 0.000000 20 C 2.444958 2.738155 2.363421 1.328853 0.000000 21 C 2.636791 3.726957 4.044950 3.616465 2.649925 22 C 3.095910 4.133864 4.643429 4.573453 3.880563 23 C 4.720559 5.567103 6.300245 6.604443 6.139450 24 C 4.841447 5.576950 5.999924 6.180766 5.785544 25 C 6.105051 6.668309 6.902479 7.107721 6.857848 26 C 7.184168 7.737052 8.085320 8.398072 8.165691 27 C 8.393819 8.844572 9.059828 9.373565 9.231166 28 C 8.669908 9.021833 9.011128 9.236460 9.178253 29 C 7.809822 8.134490 7.976037 8.089109 8.044969 30 C 6.494098 6.916458 6.853573 6.941278 6.801738 31 C 10.038460 10.319809 10.226113 10.455864 10.464138 32 H 5.612707 6.269266 6.959906 6.533137 5.690492 33 H 5.522189 6.127754 6.006449 4.885330 3.868638 34 H 1.082889 2.109502 3.402441 3.828511 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381286 4.359024 3.684824 2.728062 37 H 5.538020 6.326385 7.149638 7.561291 7.141939 38 H 7.236420 7.864269 8.396384 8.771369 8.475771 39 H 9.260431 9.713267 10.000746 10.371205 10.228793 40 H 8.305114 8.541713 8.202178 8.234312 8.265162 41 H 5.936188 6.332442 6.118659 6.072614 5.934888 42 H 4.305812 5.242896 5.254455 4.231878 2.933979 43 H 4.676038 5.872258 6.281388 5.510301 4.188326 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097039 4.721661 3.024828 2.507393 1.400824 27 C 7.281682 5.973543 4.407831 3.778587 2.421881 28 C 7.448809 6.305959 5.209434 4.268416 2.793508 29 C 6.486404 5.516676 4.953252 3.764002 2.421447 30 C 5.125052 4.130575 3.771794 2.484878 1.400292 31 C 8.829907 7.726985 6.623700 5.706801 4.231904 32 H 6.320218 7.339353 9.052710 9.475911 10.908690 33 H 4.999408 6.450245 8.783485 8.595316 9.769737 34 H 2.968771 3.076149 4.279145 4.701663 6.052649 35 H 4.842929 5.244568 6.653996 6.264931 6.981812 36 H 1.085542 2.129428 4.483872 3.906920 4.937878 37 H 4.931125 3.482382 1.080023 2.211394 2.944258 38 H 6.291940 4.839904 2.725371 2.734148 2.161375 39 H 8.227250 6.869132 5.071573 4.655329 3.406622 40 H 6.949356 6.155322 5.896417 4.634550 3.406265 41 H 4.466908 3.730107 4.035697 2.673466 2.145541 42 H 2.752521 4.145136 6.480887 6.199319 7.341431 43 H 3.077335 4.102062 6.081192 6.113110 7.381805 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407872 1.399768 0.000000 29 C 2.788555 2.425962 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724330 32 H 11.926385 13.249435 13.639023 12.769214 11.391949 33 H 11.047033 12.169983 12.157118 11.016440 9.767261 34 H 6.985928 8.266500 8.714469 7.997226 6.665142 35 H 8.114310 8.972790 8.842741 7.825085 6.828477 36 H 6.256504 7.319973 7.303549 6.217652 4.927877 37 H 2.914787 4.248418 5.283676 5.309357 4.310944 38 H 1.084729 2.133974 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599637 9.713065 9.737731 8.653293 7.387247 43 H 8.470782 9.682931 9.934991 9.031874 7.721360 31 32 33 34 35 31 C 0.000000 32 H 15.054174 0.000000 33 H 13.448195 4.165531 0.000000 34 H 10.112832 5.561694 6.092772 0.000000 35 H 9.972541 8.003784 6.997646 4.185578 0.000000 36 H 8.622636 6.889619 4.865457 3.979352 5.083125 37 H 6.626408 9.743003 9.761308 4.968416 7.445101 38 H 4.587855 11.772499 11.255835 6.877704 8.490537 39 H 2.672165 14.060655 13.148301 9.052530 9.897612 40 H 2.673249 13.250258 11.202912 8.612506 7.985684 41 H 4.602988 10.766422 8.885846 6.258085 6.131451 42 H 11.045233 5.193492 2.568673 4.792611 6.215867 43 H 11.294528 4.798120 3.534777 4.763703 7.283344 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605923 2.255490 0.000000 39 H 8.319500 4.703000 2.462460 0.000000 40 H 6.540971 6.331149 4.957396 4.298185 0.000000 41 H 4.124295 4.781621 4.293615 4.957497 2.485961 42 H 2.492203 7.489580 8.827475 10.680052 8.921668 43 H 3.227043 6.963877 8.499372 10.550201 9.473338 41 42 43 41 H 0.000000 42 H 6.571531 0.000000 43 H 7.097862 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256894 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7053073868 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000016 -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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3229. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1168 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3229. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2417 1994. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001516 -0.000000347 -0.000000106 2 9 -0.000000691 -0.000002029 0.000000372 3 9 -0.000001739 0.000001321 0.000000020 4 8 0.000001011 0.000000760 -0.000000147 5 1 0.000001149 0.000000922 -0.000000358 6 7 -0.000000598 0.000002525 -0.000000420 7 7 0.000000638 0.000001833 -0.000000363 8 7 -0.000000131 0.000002144 -0.000000407 9 7 0.000000264 -0.000000240 0.000000004 10 7 -0.000000219 -0.000002266 0.000000384 11 6 0.000000206 0.000001976 -0.000000351 12 6 -0.000000742 0.000002539 -0.000000243 13 6 -0.000000036 0.000002005 -0.000000357 14 6 0.000000336 0.000001248 -0.000000193 15 6 -0.000000623 0.000000223 -0.000000133 16 6 -0.000000187 -0.000000609 0.000000167 17 6 -0.000000805 -0.000001073 0.000000305 18 6 -0.000001811 -0.000001245 0.000000357 19 6 -0.000001980 -0.000000018 0.000000184 20 6 -0.000001460 0.000000445 0.000000098 21 6 -0.000000082 0.000000561 0.000000032 22 6 0.000000530 0.000000069 -0.000000104 23 6 0.000001578 -0.000000947 0.000000019 24 6 0.000000813 -0.000000760 0.000000028 25 6 0.000000596 -0.000001073 0.000000167 26 6 0.000001324 -0.000001543 0.000000176 27 6 0.000001148 -0.000001724 0.000000274 28 6 0.000000163 -0.000001702 0.000000271 29 6 -0.000000588 -0.000001254 0.000000330 30 6 -0.000000322 -0.000000877 0.000000182 31 6 0.000000040 -0.000002068 0.000000223 32 1 0.000000616 0.000001887 -0.000000421 33 1 -0.000001363 0.000002870 -0.000000383 34 1 0.000000489 -0.000000735 0.000000083 35 1 -0.000002206 -0.000001560 0.000000512 36 1 -0.000000571 0.000001035 -0.000000162 37 1 0.000002151 -0.000001371 0.000000022 38 1 0.000002011 -0.000001715 0.000000112 39 1 0.000001630 -0.000002244 0.000000229 40 1 -0.000001193 -0.000001079 0.000000263 41 1 -0.000000801 -0.000000505 0.000000136 42 1 -0.000000617 0.000002222 -0.000000334 43 1 0.000000555 0.000002401 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002870 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 0.000000454 RMS 0.000000086 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 93 DE= 7.46D-11 DEPred=-3.06D-12 R=-2.44D+01 Trust test=-2.44D+01 RLast= 4.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00068 0.00256 0.00372 0.01036 0.01163 Eigenvalues --- 0.01331 0.01579 0.01605 0.01730 0.01802 Eigenvalues --- 0.01847 0.01893 0.01969 0.02062 0.02093 Eigenvalues --- 0.02115 0.02146 0.02155 0.02188 0.02199 Eigenvalues --- 0.02208 0.02222 0.02276 0.02385 0.02431 Eigenvalues --- 0.02508 0.02560 0.02583 0.02624 0.02755 Eigenvalues --- 0.03292 0.03591 0.04736 0.05430 0.05818 Eigenvalues --- 0.05957 0.06173 0.06659 0.07355 0.07646 Eigenvalues --- 0.08342 0.09155 0.09434 0.10750 0.12540 Eigenvalues --- 0.13231 0.14468 0.15819 0.15899 0.15999 Eigenvalues --- 0.16005 0.16009 0.16014 0.16079 0.16153 Eigenvalues --- 0.16615 0.17193 0.17893 0.20731 0.21838 Eigenvalues --- 0.22005 0.22237 0.22896 0.23139 0.23769 Eigenvalues --- 0.23876 0.24345 0.24408 0.24620 0.24981 Eigenvalues --- 0.25126 0.25701 0.26180 0.27116 0.28642 Eigenvalues --- 0.29733 0.30045 0.31254 0.31860 0.33107 Eigenvalues --- 0.33262 0.33667 0.34366 0.34679 0.35018 Eigenvalues --- 0.35148 0.35268 0.35289 0.35408 0.35420 Eigenvalues --- 0.35455 0.35569 0.35627 0.35751 0.35934 Eigenvalues --- 0.36078 0.36313 0.37255 0.40321 0.42385 Eigenvalues --- 0.42514 0.44146 0.45801 0.46256 0.46387 Eigenvalues --- 0.47062 0.47864 0.48397 0.49344 0.49646 Eigenvalues --- 0.50992 0.51683 0.52202 0.53130 0.54225 Eigenvalues --- 0.55189 0.55669 0.57203 0.59156 0.61032 Eigenvalues --- 0.64810 0.67763 1.29995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.18789278D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.12693 0.87307 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 -0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 0.00000 2.53681 R12 2.74789 0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 -0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 -0.00000 -0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 -0.00000 -0.00000 -0.00000 -0.00000 2.86561 R19 2.05488 -0.00000 -0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.93679 -0.00000 0.00000 -0.00000 0.00000 2.93679 R22 2.78272 0.00000 -0.00000 0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 -0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 -0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 0.00000 0.00000 0.00000 0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 -0.00000 0.00000 0.00000 2.04636 R28 2.75239 -0.00000 -0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 0.00000 0.00000 0.00000 0.00000 2.53602 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51117 -0.00000 0.00000 0.00000 0.00000 2.51117 R32 2.79208 -0.00000 -0.00000 -0.00000 -0.00000 2.79208 R33 2.05138 -0.00000 0.00000 0.00000 0.00000 2.05138 R34 2.58512 -0.00000 0.00000 -0.00000 -0.00000 2.58512 R35 2.04095 0.00000 0.00000 -0.00000 0.00000 2.04095 R36 2.78741 0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 -0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 -0.00000 -0.00000 0.00000 0.00000 2.61854 R40 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R41 2.64518 -0.00000 -0.00000 0.00000 -0.00000 2.64518 R42 2.04872 -0.00000 -0.00000 0.00000 0.00000 2.04872 R43 2.64318 -0.00000 -0.00000 0.00000 -0.00000 2.64318 R44 2.71818 -0.00000 -0.00000 0.00000 0.00000 2.71818 R45 2.62076 -0.00000 -0.00000 0.00000 -0.00000 2.62076 R46 2.04898 -0.00000 -0.00000 0.00000 0.00000 2.04898 R47 2.04751 0.00000 0.00000 -0.00000 0.00000 2.04751 A1 1.55237 0.00000 0.00000 -0.00000 0.00000 1.55237 A2 1.87124 0.00000 0.00000 -0.00000 0.00000 1.87124 A3 1.79422 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3.08419 D55 -2.44746 -0.00000 -0.00000 -0.00000 -0.00000 -2.44746 D56 0.53713 -0.00000 -0.00000 -0.00000 -0.00000 0.53713 D57 1.27251 -0.00000 -0.00000 -0.00000 -0.00000 1.27251 D58 -2.02609 -0.00000 -0.00000 -0.00000 -0.00000 -2.02609 D59 -0.19294 0.00000 -0.00000 0.00000 -0.00000 -0.19294 D60 -2.54970 0.00000 -0.00000 0.00000 -0.00000 -2.54970 D61 2.32719 0.00000 -0.00000 -0.00000 -0.00000 2.32719 D62 -0.02958 0.00000 0.00000 -0.00000 0.00000 -0.02958 D63 3.13768 -0.00000 -0.00000 -0.00000 -0.00000 3.13768 D64 -0.20526 0.00000 -0.00000 -0.00000 -0.00000 -0.20526 D65 -0.01857 0.00000 -0.00000 -0.00000 -0.00000 -0.01857 D66 2.92167 0.00000 -0.00000 -0.00000 -0.00000 2.92167 D67 -2.82308 0.00000 -0.00000 0.00000 -0.00000 -2.82308 D68 0.53505 0.00000 -0.00000 0.00000 -0.00000 0.53505 D69 0.51554 -0.00000 0.00000 0.00000 0.00000 0.51554 D70 -2.40952 -0.00000 -0.00000 0.00000 -0.00000 -2.40952 D71 -0.28159 -0.00000 -0.00000 -0.00000 -0.00000 -0.28159 D72 2.62697 0.00000 0.00000 -0.00000 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0.01828 D91 0.00746 -0.00000 0.00000 0.00000 0.00000 0.00746 D92 -3.12403 0.00000 0.00000 0.00000 0.00000 -3.12402 D93 3.13493 -0.00000 -0.00000 -0.00000 -0.00000 3.13493 D94 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D99 3.12778 -0.00000 -0.00000 0.00000 -0.00000 3.12778 D100 -0.00892 -0.00000 -0.00000 -0.00000 -0.00000 -0.00892 D101 -0.00135 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14009 -0.00000 0.00000 -0.00000 0.00000 -3.14009 D103 3.13538 -0.00000 -0.00000 0.00000 -0.00000 3.13538 D104 -0.00335 -0.00000 -0.00000 0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D109 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.929339D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584660 5.330247 7.265220 2 9 0 -1.125424 7.963627 3.821233 3 9 0 3.877689 9.621055 3.833774 4 8 0 3.100406 5.639143 4.899516 5 1 0 3.273691 5.388920 3.970152 6 7 0 5.295554 7.402844 0.961014 7 7 0 4.412874 6.002110 2.487230 8 7 0 4.967167 7.072510 3.096487 9 7 0 2.037920 7.548860 8.475191 10 7 0 -0.336814 9.378627 15.477732 11 6 0 4.632027 6.248144 1.207804 12 6 0 5.484375 7.896156 2.171179 13 6 0 4.926709 7.188471 4.545410 14 6 0 3.519868 6.944323 5.056012 15 6 0 2.407637 8.020040 4.911259 16 6 0 1.048159 7.531961 4.566389 17 6 0 0.103972 8.391318 4.139994 18 6 0 0.340256 9.823136 4.264347 19 6 0 1.629363 10.190991 4.202193 20 6 0 2.656446 9.360459 4.347688 21 6 0 3.044777 7.597287 6.287411 22 6 0 2.261859 6.935263 7.351268 23 6 0 0.958198 5.544100 8.847044 24 6 0 1.299540 6.773124 9.341387 25 6 0 0.947524 7.316333 10.666804 26 6 0 0.338326 6.517532 11.643073 27 6 0 0.004299 7.043590 12.880725 28 6 0 0.282817 8.386628 13.160058 29 6 0 0.896418 9.193137 12.195986 30 6 0 1.225038 8.657210 10.959807 31 6 0 -0.060421 8.936589 14.444082 32 1 0 4.301025 5.570804 0.434176 33 1 0 5.970545 8.826998 2.424542 34 1 0 0.817729 6.479330 4.673711 35 1 0 -0.478062 10.458543 4.597205 36 1 0 3.667898 8.390617 6.688348 37 1 0 0.377337 4.763363 9.315551 38 1 0 0.129550 5.472173 11.442390 39 1 0 -0.466213 6.422535 13.634555 40 1 0 1.110405 10.232207 12.420027 41 1 0 1.700298 9.271539 10.204367 42 1 0 5.298533 8.173801 4.816156 43 1 0 5.571046 6.420356 4.982499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112758 0.000000 3 F 5.953473 5.270519 0.000000 4 O 2.826564 4.942020 4.194711 0.000000 5 H 3.703207 5.099363 4.277193 0.977934 0.000000 6 N 7.603250 7.051545 3.896608 4.841602 4.147135 7 N 5.592798 6.024937 3.898252 2.770098 1.967943 8 N 5.644039 6.199921 2.868038 2.964836 2.542760 9 N 2.567434 5.642526 5.405691 4.190626 5.146633 10 N 9.355575 11.768521 12.385579 11.734431 12.703460 11 C 6.842607 6.551423 4.340654 4.042954 3.195921 12 C 6.909481 6.812978 2.884603 4.268634 3.796006 13 C 4.692511 6.144397 2.743052 2.420989 2.510333 14 C 3.351250 4.913492 2.964253 1.379832 1.912844 15 C 3.667889 3.697818 2.425959 2.479664 2.925495 16 C 3.524070 2.337960 3.592670 2.811663 3.146604 17 C 4.618401 1.340128 3.980825 4.138835 4.369251 18 C 5.544352 2.408805 3.569267 5.052491 5.324835 19 C 5.745517 3.563023 2.348516 4.834206 5.081096 20 C 5.089531 4.065813 1.350353 3.788113 4.036910 21 C 2.868366 4.858685 3.287813 2.400765 3.209201 22 C 1.744156 4.999236 4.711385 2.897270 3.853170 23 C 1.714746 5.954357 7.090689 4.492335 5.400895 24 C 2.544338 6.145718 6.715010 4.925368 5.887567 25 C 3.990144 7.181779 7.783823 6.380398 7.346503 26 C 4.704103 8.087950 9.118339 7.340042 8.292397 27 C 6.080047 9.175900 10.173190 8.675140 9.634581 28 C 6.766489 9.453874 10.071072 9.150084 10.118594 29 C 6.301432 8.702645 8.888064 8.409930 9.369516 30 C 4.984775 7.547514 7.664587 7.025159 7.983356 31 C 8.200490 10.720345 11.338246 10.581243 11.550128 32 H 7.355248 6.829649 5.304811 4.624437 3.686682 33 H 7.409145 7.283470 2.645092 4.952334 4.634901 34 H 2.936749 2.589537 4.465343 2.442850 2.777721 35 H 6.137797 2.691805 4.500753 6.010278 6.337974 36 H 3.746803 5.601661 3.115539 3.330552 4.068681 37 H 2.445985 6.533568 8.117852 5.261508 6.111749 38 H 4.425634 8.115685 9.442077 7.187703 8.107212 39 H 6.779941 9.955441 11.187284 9.467597 10.414217 40 H 7.129246 9.169768 9.041853 9.034070 9.976853 41 H 4.917900 7.102094 6.741487 6.579973 7.511040 42 H 5.279827 6.503943 2.253534 3.356070 3.545599 43 H 4.721275 6.969429 3.798882 2.592536 2.714139 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191236 6.624841 6.143114 0.000000 10 N 15.695935 14.237751 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431142 12 C 1.320421 2.198957 1.342420 7.192998 14.599599 13 C 3.609695 2.430552 1.454119 4.890619 12.329522 14 C 4.486904 2.878171 2.439436 3.775237 11.375943 15 C 4.932082 3.737504 3.277561 3.613905 11.001278 16 C 5.572770 4.240832 4.210740 4.032201 11.152835 17 C 6.167294 5.196786 5.145759 4.821184 11.389177 18 C 6.428437 5.860427 5.508008 5.077953 11.242598 19 C 5.632047 5.313733 4.699835 5.040464 11.474474 20 C 4.718761 4.221949 3.484200 4.549807 11.525529 21 C 5.785699 4.342540 3.762044 2.408835 9.953408 22 C 7.089237 5.399677 5.043877 1.299943 8.874827 23 C 9.190052 7.252021 7.174733 2.307192 7.768312 24 C 9.305661 7.567482 7.248441 1.377413 6.864476 25 C 10.635563 8.980048 8.574770 2.458903 5.389584 26 C 11.809499 10.034793 9.735416 3.740019 4.831800 27 C 13.046300 11.337767 10.970972 4.878488 3.509017 28 C 13.225432 11.689849 11.177903 5.072497 2.596077 29 C 12.197629 10.807778 10.191612 4.225044 3.510715 30 C 10.868228 9.433791 8.851362 2.839461 4.834405 31 C 14.588761 13.099154 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584420 16.196223 33 H 2.150754 3.226493 2.129907 7.328678 14.507682 34 H 5.889644 4.234797 4.478542 4.133280 11.245700 35 H 7.476217 6.945001 6.585431 5.462160 10.934899 36 H 6.035504 4.889718 4.040665 2.560897 9.709128 37 H 10.047587 8.027829 8.066937 3.350035 7.731956 38 H 11.843747 9.940956 9.778432 4.093749 5.635767 39 H 13.956275 12.175595 11.874130 5.844513 3.486047 40 H 12.523168 11.289839 10.572923 4.860285 3.488926 41 H 10.092446 8.809168 8.125892 2.464075 5.654173 42 H 3.931476 3.305228 2.068794 4.940717 12.119321 43 H 4.148918 2.782564 2.084950 5.094643 12.401778 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617670 1.516418 0.000000 15 C 4.669379 4.121856 2.677887 1.554084 0.000000 16 C 5.076651 5.054669 3.893786 2.587353 1.485037 17 C 5.804672 5.750665 4.986982 3.821155 2.457553 18 C 6.367285 5.878483 5.296792 4.361678 2.818460 19 C 5.790371 4.924672 4.472741 3.852773 2.412781 20 C 4.842344 3.857273 3.148129 2.661753 1.475209 21 C 5.490169 4.794197 2.596799 1.472554 1.574314 22 C 6.620572 6.175860 3.877935 2.617416 2.674254 23 C 8.505921 8.401525 6.079235 4.784841 4.870478 24 C 8.805466 8.377704 6.027459 4.829452 4.733784 25 C 10.207314 9.648567 7.302173 6.183553 5.979417 26 C 11.287306 10.867345 8.478222 7.327601 7.201174 27 C 12.581958 12.060368 9.681352 8.578765 8.381043 28 C 12.897485 12.167671 9.859689 8.845016 8.525957 29 C 11.973634 11.100823 8.876556 7.932143 7.531746 30 C 10.607201 9.795975 7.550102 6.561632 6.195923 31 C 14.298456 13.507457 11.221011 10.243214 9.889696 32 H 1.080210 3.134448 4.462126 4.884479 5.443156 33 H 3.150011 1.080287 2.876186 4.058930 4.419192 34 H 5.158956 5.481573 4.171697 2.768380 2.226661 35 H 7.438313 6.928353 6.317246 5.342629 3.791066 36 H 5.962893 4.893760 2.760786 2.185909 2.209894 37 H 9.275911 9.324070 7.023687 5.725012 5.841734 38 H 11.208085 10.977486 8.574774 7.378842 7.371362 39 H 13.433041 12.999617 10.596359 9.473780 9.322389 40 H 12.409210 11.385412 9.264885 8.416911 7.934613 41 H 9.933483 8.985712 6.839057 5.935682 5.484849 42 H 4.143982 2.665994 1.087397 2.175499 2.896544 43 H 3.893551 3.176321 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746065 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726959 4.044952 3.616467 2.649925 22 C 3.095911 4.133866 4.643431 4.573454 3.880562 23 C 4.720561 5.567106 6.300248 6.604445 6.139450 24 C 4.841449 5.576954 5.999928 6.180769 5.785544 25 C 6.105054 6.668314 6.902485 7.107725 6.857849 26 C 7.184176 7.737066 8.085334 8.398082 8.165694 27 C 8.393827 8.844585 9.059841 9.373573 9.231169 28 C 8.669911 9.021838 9.011134 9.236463 9.178253 29 C 7.809820 8.134488 7.976034 8.089107 8.044966 30 C 6.494094 6.916453 6.853569 6.941275 6.801735 31 C 10.038463 10.319814 10.226119 10.455868 10.464139 32 H 5.612705 6.269262 6.959902 6.533135 5.690492 33 H 5.522184 6.127746 6.006441 4.885323 3.868633 34 H 1.082889 2.109503 3.402440 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381287 4.359025 3.684825 2.728061 37 H 5.538021 6.326387 7.149640 7.561293 7.141939 38 H 7.236433 7.864290 8.396403 8.771382 8.475776 39 H 9.260442 9.713285 10.000764 10.371217 10.228797 40 H 8.305108 8.541704 8.202169 8.234306 8.265158 41 H 5.936178 6.332429 6.118645 6.072604 5.934881 42 H 4.305812 5.242897 5.254457 4.231880 2.933980 43 H 4.676037 5.872257 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097037 4.721660 3.024829 2.507393 1.400824 27 C 7.281681 5.973542 4.407831 3.778586 2.421881 28 C 7.448809 6.305959 5.209433 4.268416 2.793507 29 C 6.486405 5.516677 4.953251 3.764002 2.421447 30 C 5.125053 4.130575 3.771793 2.484878 1.400292 31 C 8.829907 7.726985 6.623699 5.706800 4.231904 32 H 6.320218 7.339353 9.052710 9.475911 10.908690 33 H 4.999406 6.450244 8.783483 8.595315 9.769735 34 H 2.968771 3.076149 4.279147 4.701665 6.052651 35 H 4.842931 5.244571 6.654000 6.264937 6.981819 36 H 1.085542 2.129428 4.483872 3.906920 4.937878 37 H 4.931125 3.482382 1.080023 2.211394 2.944258 38 H 6.291937 4.839903 2.725372 2.734148 2.161375 39 H 8.227248 6.869131 5.071573 4.655329 3.406622 40 H 6.949358 6.155323 5.896415 4.634550 3.406265 41 H 4.466910 3.730109 4.035695 2.673466 2.145541 42 H 2.752522 4.145137 6.480887 6.199319 7.341431 43 H 3.077336 4.102062 6.081193 6.113110 7.381805 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724329 32 H 11.926385 13.249435 13.639023 12.769214 11.391949 33 H 11.047029 12.169979 12.157117 11.016440 9.767262 34 H 6.985936 8.266507 8.714471 7.997222 6.665138 35 H 8.114328 8.972807 8.842749 7.825083 6.828473 36 H 6.256501 7.319971 7.303549 6.217655 4.927880 37 H 2.914788 4.248418 5.283675 5.309355 4.310942 38 H 1.084729 2.133974 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599633 9.713062 9.737731 8.653298 7.387252 43 H 8.470776 9.682926 9.934992 9.031880 7.721367 31 32 33 34 35 31 C 0.000000 32 H 15.054175 0.000000 33 H 13.448193 4.165531 0.000000 34 H 10.112834 5.561693 6.092768 0.000000 35 H 9.972550 8.003779 6.997638 4.185578 0.000000 36 H 8.622636 6.889620 4.865455 3.979352 5.083127 37 H 6.626407 9.743004 9.761307 4.968417 7.445104 38 H 4.587856 11.772498 11.255828 6.877716 8.490562 39 H 2.672165 14.060655 13.148296 9.052539 9.897636 40 H 2.673249 13.250258 11.202914 8.612499 7.985674 41 H 4.602988 10.766423 8.885849 6.258076 6.131435 42 H 11.045234 5.193493 2.568673 4.792612 6.215869 43 H 11.294529 4.798118 3.534780 4.763702 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605918 2.255494 0.000000 39 H 8.319496 4.703002 2.462460 0.000000 40 H 6.540976 6.331146 4.957396 4.298186 0.000000 41 H 4.124302 4.781618 4.293615 4.957497 2.485961 42 H 2.492204 7.489581 8.827467 10.680047 8.921676 43 H 3.227045 6.963877 8.499360 10.550193 9.473349 41 42 43 41 H 0.000000 42 H 6.571541 0.000000 43 H 7.097876 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256894 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7053190217 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2335 1531. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1496. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2767 1241. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001537 -0.000000415 -0.000000103 2 9 -0.000000660 -0.000002009 0.000000392 3 9 -0.000001753 0.000001337 -0.000000034 4 8 0.000001047 0.000000748 -0.000000217 5 1 0.000001138 0.000000936 -0.000000298 6 7 -0.000000572 0.000002520 -0.000000402 7 7 0.000000586 0.000001825 -0.000000356 8 7 -0.000000112 0.000002143 -0.000000384 9 7 0.000000199 -0.000000218 0.000000053 10 7 -0.000000212 -0.000002263 0.000000412 11 6 0.000000239 0.000002017 -0.000000360 12 6 -0.000000757 0.000002532 -0.000000312 13 6 -0.000000018 0.000001999 -0.000000360 14 6 0.000000271 0.000001162 -0.000000205 15 6 -0.000000570 0.000000260 -0.000000075 16 6 -0.000000197 -0.000000591 0.000000145 17 6 -0.000000832 -0.000001187 0.000000310 18 6 -0.000001783 -0.000001071 0.000000352 19 6 -0.000001981 -0.000000150 0.000000219 20 6 -0.000001484 0.000000506 0.000000079 21 6 -0.000000089 0.000000615 -0.000000046 22 6 0.000000513 0.000000041 -0.000000077 23 6 0.000001597 -0.000000911 0.000000019 24 6 0.000000823 -0.000000734 0.000000048 25 6 0.000000610 -0.000001070 0.000000133 26 6 0.000001287 -0.000001514 0.000000098 27 6 0.000001048 -0.000001858 0.000000210 28 6 0.000000188 -0.000001707 0.000000248 29 6 -0.000000453 -0.000001201 0.000000253 30 6 -0.000000259 -0.000000957 0.000000172 31 6 -0.000000024 -0.000001997 0.000000359 32 1 0.000000609 0.000001878 -0.000000398 33 1 -0.000001353 0.000002858 -0.000000366 34 1 0.000000485 -0.000000744 0.000000075 35 1 -0.000002212 -0.000001584 0.000000520 36 1 -0.000000568 0.000001031 -0.000000133 37 1 0.000002169 -0.000001364 0.000000010 38 1 0.000001937 -0.000001673 0.000000096 39 1 0.000001552 -0.000002219 0.000000230 40 1 -0.000001131 -0.000001082 0.000000312 41 1 -0.000000744 -0.000000532 0.000000179 42 1 -0.000000628 0.000002232 -0.000000324 43 1 0.000000556 0.000002410 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002858 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 0.000000058 RMS 0.000000015 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 94 DE= -5.55D-11 DEPred=-2.93D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 3.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00183 0.00232 0.00343 0.01052 0.01105 Eigenvalues --- 0.01309 0.01589 0.01607 0.01692 0.01801 Eigenvalues --- 0.01851 0.01891 0.01967 0.02050 0.02093 Eigenvalues --- 0.02115 0.02147 0.02155 0.02189 0.02199 Eigenvalues --- 0.02208 0.02222 0.02277 0.02393 0.02433 Eigenvalues --- 0.02508 0.02560 0.02581 0.02619 0.02737 Eigenvalues --- 0.03300 0.03422 0.04808 0.05368 0.05771 Eigenvalues --- 0.05940 0.06036 0.06651 0.07370 0.07535 Eigenvalues --- 0.08276 0.09110 0.09367 0.10300 0.12353 Eigenvalues --- 0.13139 0.13982 0.15802 0.15884 0.15993 Eigenvalues --- 0.16004 0.16007 0.16015 0.16076 0.16149 Eigenvalues --- 0.16648 0.17037 0.17860 0.20738 0.21497 Eigenvalues --- 0.21999 0.22210 0.22880 0.23186 0.23772 Eigenvalues --- 0.23838 0.24362 0.24407 0.24609 0.24980 Eigenvalues --- 0.25106 0.25620 0.26097 0.26963 0.28516 Eigenvalues --- 0.29355 0.29979 0.30966 0.31328 0.32992 Eigenvalues --- 0.33203 0.33491 0.34363 0.34681 0.35007 Eigenvalues --- 0.35147 0.35270 0.35289 0.35409 0.35422 Eigenvalues --- 0.35457 0.35573 0.35610 0.35765 0.35934 Eigenvalues --- 0.36073 0.36316 0.37162 0.40265 0.42433 Eigenvalues --- 0.42511 0.43676 0.45798 0.46253 0.46365 Eigenvalues --- 0.47057 0.47860 0.48378 0.49021 0.49701 Eigenvalues --- 0.50972 0.51323 0.52060 0.53103 0.54111 Eigenvalues --- 0.55147 0.55608 0.57086 0.59129 0.60912 Eigenvalues --- 0.64802 0.67686 1.29958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.52744986D-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= 1.82576185D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 0.00000 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2.58512 R35 2.04095 0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 -0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 -0.00000 -0.00000 2.71818 R45 2.62076 -0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 -0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 -0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A7 2.27655 -0.00000 0.00000 0.00000 0.00000 2.27656 A8 1.95004 0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 -0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 -0.00000 0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 -0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A18 1.95982 -0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97810 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00006 -0.00000 0.00000 -0.00000 -0.00000 2.00006 A24 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A25 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A26 2.03678 0.00000 0.00000 0.00000 0.00000 2.03678 A27 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A28 1.94369 0.00000 0.00000 -0.00000 -0.00000 1.94369 A29 2.07743 -0.00000 0.00000 -0.00000 -0.00000 2.07743 A30 2.10561 -0.00000 0.00000 -0.00000 -0.00000 2.10561 A31 2.10121 -0.00000 0.00000 0.00000 0.00000 2.10121 A32 2.08434 0.00000 0.00000 0.00000 0.00000 2.08434 A33 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11192 0.00000 0.00000 0.00000 0.00000 2.11192 A35 2.07472 0.00000 0.00000 -0.00000 -0.00000 2.07472 A36 2.07919 -0.00000 0.00000 0.00000 0.00000 2.07919 A37 2.00572 0.00000 0.00000 -0.00000 -0.00000 2.00572 A38 2.06932 -0.00000 0.00000 -0.00000 -0.00000 2.06932 A39 2.18519 -0.00000 0.00000 0.00000 0.00000 2.18519 A40 2.17251 -0.00000 0.00000 0.00000 0.00000 2.17251 A41 2.06380 -0.00000 0.00000 -0.00000 -0.00000 2.06380 A42 2.13735 0.00000 0.00000 -0.00000 -0.00000 2.13735 A43 2.07072 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00597 D96 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 -0.00000 0.00000 0.00000 0.00000 -3.14054 D99 3.12778 -0.00000 0.00000 -0.00000 -0.00000 3.12778 D100 -0.00892 -0.00000 0.00000 -0.00000 -0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13538 0.00000 0.00000 -0.00000 -0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 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 0.000007 0.000004 NO Predicted change in Energy=-8.109937D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584651 5.330252 7.265217 2 9 0 -1.125427 7.963627 3.821227 3 9 0 3.877686 9.621056 3.833770 4 8 0 3.100405 5.639145 4.899517 5 1 0 3.273695 5.388920 3.970155 6 7 0 5.295557 7.402839 0.961016 7 7 0 4.412886 6.002104 2.487235 8 7 0 4.967170 7.072509 3.096490 9 7 0 2.037918 7.548862 8.475190 10 7 0 -0.336803 9.378621 15.477739 11 6 0 4.632038 6.248135 1.207809 12 6 0 5.484373 7.896157 2.171180 13 6 0 4.926707 7.188475 4.545412 14 6 0 3.519866 6.944326 5.056012 15 6 0 2.407634 8.020041 4.911256 16 6 0 1.048157 7.531962 4.566385 17 6 0 0.103969 8.391318 4.139989 18 6 0 0.340252 9.823137 4.264341 19 6 0 1.629360 10.190992 4.202189 20 6 0 2.656443 9.360460 4.347684 21 6 0 3.044773 7.597290 6.287410 22 6 0 2.261854 6.935266 7.351266 23 6 0 0.958191 5.544104 8.847041 24 6 0 1.299537 6.773126 9.341386 25 6 0 0.947523 7.316333 10.666804 26 6 0 0.338324 6.517532 11.643072 27 6 0 0.004300 7.043588 12.880726 28 6 0 0.282822 8.386625 13.160062 29 6 0 0.896425 9.193134 12.195991 30 6 0 1.225042 8.657209 10.959810 31 6 0 -0.060412 8.936584 14.444087 32 1 0 4.301043 5.570790 0.434182 33 1 0 5.970536 8.827002 2.424541 34 1 0 0.817727 6.479331 4.673706 35 1 0 -0.478066 10.458543 4.597199 36 1 0 3.667892 8.390621 6.688346 37 1 0 0.377328 4.763367 9.315547 38 1 0 0.129544 5.472174 11.442387 39 1 0 -0.466213 6.422534 13.634555 40 1 0 1.110416 10.232203 12.420034 41 1 0 1.700303 9.271538 10.204371 42 1 0 5.298529 8.173806 4.816157 43 1 0 5.571045 6.420362 4.982505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112753 0.000000 3 F 5.953473 5.270518 0.000000 4 O 2.826564 4.942021 4.194711 0.000000 5 H 3.703207 5.099369 4.277194 0.977934 0.000000 6 N 7.603248 7.051547 3.896609 4.841600 4.147133 7 N 5.592799 6.024949 3.898258 2.770098 1.967943 8 N 5.644039 6.199925 2.868040 2.964836 2.542759 9 N 2.567434 5.642531 5.405693 4.190625 5.146634 10 N 9.355575 11.768534 12.385584 11.734430 12.703460 11 C 6.842607 6.551432 4.340658 4.042953 3.195920 12 C 6.909479 6.812977 2.884602 4.268632 3.796004 13 C 4.692512 6.144398 2.743052 2.420990 2.510332 14 C 3.351250 4.913492 2.964253 1.379832 1.912845 15 C 3.667888 3.697818 2.425959 2.479664 2.925497 16 C 3.524067 2.337960 3.592670 2.811664 3.146608 17 C 4.618397 1.340128 3.980824 4.138836 4.369256 18 C 5.544348 2.408805 3.569267 5.052492 5.324839 19 C 5.745514 3.563023 2.348516 4.834206 5.081100 20 C 5.089529 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858685 3.287814 2.400765 3.209202 22 C 1.744156 4.999237 4.711386 2.897270 3.853171 23 C 1.714746 5.954356 7.090690 4.492334 5.400895 24 C 2.544338 6.145721 6.715012 4.925367 5.887567 25 C 3.990144 7.181785 7.783827 6.380397 7.346503 26 C 4.704103 8.087955 9.118341 7.340041 8.292396 27 C 6.080047 9.175907 10.173194 8.675138 9.634581 28 C 6.766489 9.453884 10.071076 9.150083 10.118594 29 C 6.301432 8.702657 8.888069 8.409929 9.369517 30 C 4.984775 7.547524 7.664591 7.025158 7.983356 31 C 8.200490 10.720357 11.338251 10.581242 11.550127 32 H 7.355248 6.829664 5.304817 4.624436 3.686682 33 H 7.409142 7.283463 2.645084 4.952332 4.634899 34 H 2.936746 2.589537 4.465342 2.442850 2.777725 35 H 6.137792 2.691805 4.500753 6.010278 6.337979 36 H 3.746803 5.601661 3.115540 3.330552 4.068681 37 H 2.445985 6.533566 8.117852 5.261508 6.111749 38 H 4.425634 8.115687 9.442079 7.187701 8.107211 39 H 6.779941 9.955447 11.187287 9.467595 10.414216 40 H 7.129247 9.169782 9.041858 9.034069 9.976854 41 H 4.917900 7.102106 6.741492 6.579973 7.511041 42 H 5.279828 6.503942 2.253534 3.356070 3.545598 43 H 4.721276 6.969431 3.798882 2.592537 2.714138 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191236 6.624842 6.143114 0.000000 10 N 15.695936 14.237752 13.665489 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431144 12 C 1.320421 2.198957 1.342420 7.192997 14.599598 13 C 3.609695 2.430552 1.454119 4.890617 12.329519 14 C 4.486904 2.878173 2.439436 3.775237 11.375942 15 C 4.932082 3.737510 3.277563 3.613908 11.001283 16 C 5.572770 4.240841 4.210743 4.032204 11.152843 17 C 6.167296 5.196797 5.145762 4.821188 11.389188 18 C 6.428440 5.860439 5.508012 5.077957 11.242610 19 C 5.632051 5.313743 4.699838 5.040467 11.474483 20 C 4.718763 4.221957 3.484202 4.549809 11.525535 21 C 5.785699 4.342543 3.762044 2.408835 9.953408 22 C 7.089236 5.399678 5.043877 1.299943 8.874827 23 C 9.190051 7.252021 7.174732 2.307192 7.768312 24 C 9.305660 7.567483 7.248441 1.377413 6.864476 25 C 10.635563 8.980049 8.574770 2.458903 5.389584 26 C 11.809498 10.034793 9.735414 3.740019 4.831800 27 C 13.046300 11.337767 10.970970 4.878488 3.509017 28 C 13.225432 11.689850 11.177902 5.072497 2.596077 29 C 12.197630 10.807780 10.191612 4.225044 3.510715 30 C 10.868229 9.433793 8.851361 2.839461 4.834405 31 C 14.588762 13.099155 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196227 33 H 2.150754 3.226493 2.129907 7.328676 14.507680 34 H 5.889643 4.234804 4.478543 4.133284 11.245707 35 H 7.476221 6.945013 6.585434 5.462164 10.934913 36 H 6.035505 4.889721 4.040665 2.560896 9.709127 37 H 10.047586 8.027829 8.066936 3.350035 7.731956 38 H 11.843745 9.940955 9.778431 4.093749 5.635766 39 H 13.956274 12.175595 11.874129 5.844513 3.486047 40 H 12.523170 11.289842 10.572922 4.860285 3.488926 41 H 10.092448 8.809171 8.125892 2.464075 5.654173 42 H 3.931476 3.305228 2.068794 4.940715 12.119318 43 H 4.148919 2.782561 2.084950 5.094639 12.401769 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617668 1.516418 0.000000 15 C 4.669384 4.121854 2.677887 1.554084 0.000000 16 C 5.076657 5.054667 3.893787 2.587353 1.485037 17 C 5.804681 5.750664 4.986983 3.821155 2.457553 18 C 6.367296 5.878482 5.296793 4.361678 2.818460 19 C 5.790380 4.924671 4.472741 3.852773 2.412781 20 C 4.842351 3.857271 3.148129 2.661753 1.475209 21 C 5.490171 4.794196 2.596799 1.472554 1.574314 22 C 6.620573 6.175858 3.877934 2.617416 2.674255 23 C 8.505920 8.401523 6.079234 4.784841 4.870478 24 C 8.805467 8.377702 6.027457 4.829451 4.733786 25 C 10.207315 9.648566 7.302170 6.183553 5.979420 26 C 11.287306 10.867344 8.478219 7.327600 7.201176 27 C 12.581959 12.060366 9.681350 8.578765 8.381045 28 C 12.897486 12.167670 9.859686 8.845015 8.525961 29 C 11.973636 11.100822 8.876553 7.932142 7.531751 30 C 10.607204 9.795974 7.550099 6.561632 6.195927 31 C 14.298458 13.507456 11.221007 10.243214 9.889700 32 H 1.080210 3.134447 4.462126 4.884480 5.443162 33 H 3.150011 1.080287 2.876186 4.058928 4.419187 34 H 5.158960 5.481570 4.171697 2.768380 2.226661 35 H 7.438324 6.928352 6.317246 5.342629 3.791066 36 H 5.962895 4.893760 2.760786 2.185909 2.209894 37 H 9.275910 9.324068 7.023687 5.725012 5.841733 38 H 11.208084 10.977484 8.574773 7.378841 7.371363 39 H 13.433041 12.999615 10.596356 9.473779 9.322391 40 H 12.409214 11.385412 9.264881 8.416911 7.934619 41 H 9.933487 8.985711 6.839054 5.935682 5.484855 42 H 4.143982 2.665994 1.087397 2.175499 2.896544 43 H 3.893549 3.176323 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746065 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726958 4.044951 3.616466 2.649925 22 C 3.095912 4.133866 4.643431 4.573454 3.880563 23 C 4.720560 5.567105 6.300246 6.604444 6.139450 24 C 4.841452 5.576957 5.999931 6.180771 5.785546 25 C 6.105058 6.668320 6.902490 7.107729 6.857852 26 C 7.184180 7.737070 8.085339 8.398085 8.165697 27 C 8.393832 8.844590 9.059847 9.373578 9.231173 28 C 8.669917 9.021847 9.011143 9.236471 9.178258 29 C 7.809828 8.134498 7.976045 8.089116 8.044972 30 C 6.494101 6.916463 6.853579 6.941283 6.801740 31 C 10.038470 10.319824 10.226130 10.455876 10.464144 32 H 5.612714 6.269275 6.959916 6.533148 5.690501 33 H 5.522177 6.127739 6.006434 4.885316 3.868627 34 H 1.082889 2.109502 3.402441 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381286 4.359024 3.684824 2.728061 37 H 5.538021 6.326385 7.149638 7.561291 7.141939 38 H 7.236435 7.864291 8.396405 8.771383 8.475777 39 H 9.260446 9.713290 10.000770 10.371221 10.228800 40 H 8.305117 8.541717 8.202183 8.234317 8.265165 41 H 5.936186 6.332440 6.118657 6.072613 5.934888 42 H 4.305812 5.242897 5.254456 4.231879 2.933979 43 H 4.676038 5.872258 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097037 4.721660 3.024829 2.507393 1.400824 27 C 7.281681 5.973542 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209433 4.268416 2.793508 29 C 6.486405 5.516677 4.953251 3.764002 2.421447 30 C 5.125053 4.130576 3.771793 2.484878 1.400292 31 C 8.829907 7.726985 6.623699 5.706800 4.231904 32 H 6.320220 7.339355 9.052710 9.475913 10.908692 33 H 4.999404 6.450241 8.783481 8.595312 9.769733 34 H 2.968771 3.076151 4.279147 4.701668 6.052656 35 H 4.842930 5.244571 6.653999 6.264940 6.981826 36 H 1.085542 2.129428 4.483872 3.906919 4.937877 37 H 4.931125 3.482382 1.080023 2.211394 2.944258 38 H 6.291937 4.839903 2.725372 2.734148 2.161375 39 H 8.227248 6.869131 5.071573 4.655329 3.406622 40 H 6.949358 6.155323 5.896415 4.634550 3.406265 41 H 4.466911 3.730109 4.035695 2.673466 2.145541 42 H 2.752522 4.145137 6.480887 6.199318 7.341430 43 H 3.077335 4.102061 6.081192 6.113106 7.381800 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724329 32 H 11.926386 13.249437 13.639026 12.769219 11.391953 33 H 11.047026 12.169977 12.157114 11.016438 9.767259 34 H 6.985939 8.266512 8.714478 7.997230 6.665145 35 H 8.114332 8.972815 8.842760 7.825096 6.828484 36 H 6.256500 7.319970 7.303548 6.217653 4.927878 37 H 2.914788 4.248418 5.283674 5.309355 4.310942 38 H 1.084729 2.133974 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599631 9.713060 9.737729 8.653295 7.387249 43 H 8.470771 9.682920 9.934985 9.031872 7.721360 31 32 33 34 35 31 C 0.000000 32 H 15.054178 0.000000 33 H 13.448191 4.165531 0.000000 34 H 10.112841 5.561699 6.092762 0.000000 35 H 9.972562 8.003794 6.997631 4.185578 0.000000 36 H 8.622635 6.889622 4.865453 3.979353 5.083126 37 H 6.626407 9.743003 9.761305 4.968417 7.445101 38 H 4.587855 11.772498 11.255826 6.877718 8.490564 39 H 2.672165 14.060655 13.148294 9.052543 9.897642 40 H 2.673249 13.250264 11.202912 8.612508 7.985690 41 H 4.602988 10.766428 8.885846 6.258084 6.131448 42 H 11.045231 5.193493 2.568674 4.792611 6.215868 43 H 11.294521 4.798116 3.534783 4.763703 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605917 2.255494 0.000000 39 H 8.319496 4.703001 2.462460 0.000000 40 H 6.540974 6.331146 4.957396 4.298185 0.000000 41 H 4.124300 4.781618 4.293615 4.957497 2.485961 42 H 2.492204 7.489581 8.827466 10.680045 8.921672 43 H 3.227043 6.963877 8.499357 10.550187 9.473340 41 42 43 41 H 0.000000 42 H 6.571537 0.000000 43 H 7.097868 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050557543 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000008 0.000004 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2852 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3294 2688. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001560 -0.000000410 -0.000000086 2 9 -0.000000665 -0.000002012 0.000000389 3 9 -0.000001735 0.000001336 -0.000000009 4 8 0.000001047 0.000000753 -0.000000153 5 1 0.000001125 0.000000940 -0.000000382 6 7 -0.000000609 0.000002433 -0.000000369 7 7 0.000000488 0.000001878 -0.000000400 8 7 -0.000000120 0.000002082 -0.000000340 9 7 0.000000149 -0.000000245 0.000000025 10 7 -0.000000233 -0.000002251 0.000000342 11 6 0.000000180 0.000002050 -0.000000431 12 6 -0.000000616 0.000002545 -0.000000284 13 6 -0.000000011 0.000002015 -0.000000319 14 6 0.000000306 0.000001172 -0.000000229 15 6 -0.000000601 0.000000220 -0.000000064 16 6 -0.000000209 -0.000000603 0.000000137 17 6 -0.000000795 -0.000001093 0.000000304 18 6 -0.000001809 -0.000001176 0.000000379 19 6 -0.000002072 -0.000000098 0.000000220 20 6 -0.000001397 0.000000500 0.000000044 21 6 -0.000000071 0.000000611 -0.000000039 22 6 0.000000520 0.000000069 -0.000000069 23 6 0.000001605 -0.000000905 0.000000074 24 6 0.000000823 -0.000000722 0.000000028 25 6 0.000000608 -0.000001082 0.000000161 26 6 0.000001358 -0.000001510 0.000000059 27 6 0.000001063 -0.000002058 0.000000142 28 6 0.000000204 -0.000001723 0.000000129 29 6 -0.000000421 -0.000001106 0.000000087 30 6 -0.000000285 -0.000000992 0.000000121 31 6 -0.000000084 -0.000001888 0.000000722 32 1 0.000000583 0.000001904 -0.000000401 33 1 -0.000001323 0.000002870 -0.000000366 34 1 0.000000481 -0.000000746 0.000000086 35 1 -0.000002188 -0.000001580 0.000000508 36 1 -0.000000553 0.000001035 -0.000000135 37 1 0.000002167 -0.000001378 0.000000010 38 1 0.000001972 -0.000001684 0.000000122 39 1 0.000001562 -0.000002243 0.000000291 40 1 -0.000001173 -0.000001029 0.000000321 41 1 -0.000000781 -0.000000516 0.000000179 42 1 -0.000000618 0.000002241 -0.000000334 43 1 0.000000568 0.000002396 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002870 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 0.000000338 RMS 0.000000075 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 95 Trust test= 0.00D+00 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00114 0.00257 0.00390 0.01033 0.01152 Eigenvalues --- 0.01316 0.01579 0.01607 0.01735 0.01804 Eigenvalues --- 0.01847 0.01892 0.01971 0.02051 0.02093 Eigenvalues --- 0.02114 0.02146 0.02156 0.02189 0.02200 Eigenvalues --- 0.02209 0.02223 0.02278 0.02379 0.02440 Eigenvalues --- 0.02508 0.02558 0.02585 0.02624 0.02735 Eigenvalues --- 0.03301 0.03529 0.04759 0.05375 0.05803 Eigenvalues --- 0.05917 0.06008 0.06634 0.07346 0.07561 Eigenvalues --- 0.08297 0.09146 0.09389 0.10633 0.12583 Eigenvalues --- 0.13258 0.14275 0.15815 0.15879 0.15997 Eigenvalues --- 0.16003 0.16008 0.16012 0.16081 0.16132 Eigenvalues --- 0.16613 0.17086 0.17872 0.20736 0.21787 Eigenvalues --- 0.22005 0.22255 0.22848 0.23082 0.23749 Eigenvalues --- 0.23856 0.24357 0.24404 0.24622 0.24982 Eigenvalues --- 0.25139 0.25661 0.26160 0.26955 0.28568 Eigenvalues --- 0.29536 0.29981 0.31030 0.31504 0.33096 Eigenvalues --- 0.33221 0.33601 0.34348 0.34678 0.35016 Eigenvalues --- 0.35154 0.35266 0.35287 0.35410 0.35422 Eigenvalues --- 0.35458 0.35563 0.35626 0.35749 0.35935 Eigenvalues --- 0.36070 0.36301 0.37265 0.39958 0.42313 Eigenvalues --- 0.42511 0.44103 0.45802 0.46121 0.46459 Eigenvalues --- 0.46919 0.47848 0.48390 0.48956 0.49594 Eigenvalues --- 0.50992 0.51290 0.52062 0.53130 0.54137 Eigenvalues --- 0.55146 0.55696 0.57074 0.59113 0.61105 Eigenvalues --- 0.64794 0.67778 1.29965 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.40543337D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.03771 0.96229 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 0.00000 2.74789 R13 2.45654 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0.00089 D110 3.14120 -0.00000 -0.00000 0.00000 -0.00000 3.14120 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 -0.00000 0.00000 -0.00000 0.00089 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=-6.993797D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584656 5.330250 7.265219 2 9 0 -1.125425 7.963627 3.821230 3 9 0 3.877688 9.621056 3.833772 4 8 0 3.100405 5.639144 4.899516 5 1 0 3.273692 5.388920 3.970154 6 7 0 5.295555 7.402841 0.961015 7 7 0 4.412879 6.002107 2.487232 8 7 0 4.967168 7.072509 3.096488 9 7 0 2.037919 7.548861 8.475191 10 7 0 -0.336809 9.378624 15.477735 11 6 0 4.632031 6.248140 1.207807 12 6 0 5.484374 7.896156 2.171180 13 6 0 4.926708 7.188472 4.545411 14 6 0 3.519867 6.944325 5.056012 15 6 0 2.407635 8.020041 4.911257 16 6 0 1.048158 7.531962 4.566387 17 6 0 0.103971 8.391319 4.139992 18 6 0 0.340255 9.823137 4.264344 19 6 0 1.629362 10.190991 4.202190 20 6 0 2.656445 9.360459 4.347686 21 6 0 3.044775 7.597289 6.287411 22 6 0 2.261856 6.935265 7.351267 23 6 0 0.958194 5.544102 8.847043 24 6 0 1.299538 6.773125 9.341386 25 6 0 0.947524 7.316333 10.666804 26 6 0 0.338326 6.517531 11.643073 27 6 0 0.004300 7.043588 12.880726 28 6 0 0.282819 8.386626 13.160060 29 6 0 0.896419 9.193136 12.195988 30 6 0 1.225039 8.657210 10.959808 31 6 0 -0.060417 8.936586 14.444084 32 1 0 4.301032 5.570797 0.434179 33 1 0 5.970541 8.826999 2.424541 34 1 0 0.817728 6.479331 4.673709 35 1 0 -0.478063 10.458544 4.597202 36 1 0 3.667896 8.390619 6.688347 37 1 0 0.377333 4.763365 9.315549 38 1 0 0.129550 5.472173 11.442390 39 1 0 -0.466211 6.422534 13.634556 40 1 0 1.110408 10.232205 12.420030 41 1 0 1.700298 9.271539 10.204369 42 1 0 5.298532 8.173803 4.816156 43 1 0 5.571046 6.420359 4.982502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112756 0.000000 3 F 5.953473 5.270519 0.000000 4 O 2.826563 4.942021 4.194710 0.000000 5 H 3.703207 5.099366 4.277193 0.977934 0.000000 6 N 7.603249 7.051546 3.896608 4.841601 4.147134 7 N 5.592798 6.024942 3.898254 2.770098 1.967943 8 N 5.644039 6.199923 2.868038 2.964836 2.542759 9 N 2.567434 5.642528 5.405692 4.190625 5.146633 10 N 9.355575 11.768528 12.385582 11.734431 12.703460 11 C 6.842606 6.551426 4.340656 4.042954 3.195920 12 C 6.909480 6.812977 2.884602 4.268633 3.796005 13 C 4.692511 6.144397 2.743052 2.420989 2.510333 14 C 3.351250 4.913492 2.964253 1.379832 1.912845 15 C 3.667888 3.697818 2.425959 2.479664 2.925496 16 C 3.524068 2.337960 3.592670 2.811664 3.146605 17 C 4.618399 1.340128 3.980825 4.138835 4.369253 18 C 5.544350 2.408805 3.569267 5.052492 5.324836 19 C 5.745516 3.563023 2.348516 4.834205 5.081097 20 C 5.089530 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858685 3.287813 2.400765 3.209201 22 C 1.744156 4.999237 4.711385 2.897270 3.853170 23 C 1.714746 5.954357 7.090689 4.492334 5.400894 24 C 2.544338 6.145720 6.715012 4.925367 5.887567 25 C 3.990144 7.181782 7.783825 6.380397 7.346503 26 C 4.704103 8.087954 9.118340 7.340041 8.292396 27 C 6.080047 9.175904 10.173192 8.675139 9.634581 28 C 6.766489 9.453879 10.071075 9.150083 10.118594 29 C 6.301432 8.702650 8.888067 8.409929 9.369516 30 C 4.984775 7.547518 7.664589 7.025159 7.983356 31 C 8.200490 10.720351 11.338249 10.581243 11.550127 32 H 7.355248 6.829655 5.304813 4.624437 3.686682 33 H 7.409143 7.283467 2.645088 4.952333 4.634900 34 H 2.936747 2.589537 4.465343 2.442850 2.777723 35 H 6.137795 2.691806 4.500753 6.010278 6.337976 36 H 3.746803 5.601661 3.115539 3.330552 4.068681 37 H 2.445985 6.533568 8.117852 5.261508 6.111749 38 H 4.425634 8.115688 9.442078 7.187701 8.107211 39 H 6.779941 9.955446 11.187286 9.467595 10.414216 40 H 7.129247 9.169774 9.041856 9.034070 9.976854 41 H 4.917900 7.102099 6.741490 6.579973 7.511041 42 H 5.279828 6.503943 2.253533 3.356070 3.545598 43 H 4.721275 6.969430 3.798881 2.592537 2.714138 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191236 6.624841 6.143114 0.000000 10 N 15.695936 14.237751 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431143 12 C 1.320421 2.198957 1.342420 7.192998 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329521 14 C 4.486904 2.878172 2.439436 3.775237 11.375943 15 C 4.932082 3.737507 3.277562 3.613906 11.001281 16 C 5.572770 4.240836 4.210741 4.032202 11.152839 17 C 6.167295 5.196791 5.145760 4.821186 11.389183 18 C 6.428438 5.860432 5.508010 5.077955 11.242605 19 C 5.632048 5.313737 4.699836 5.040466 11.474480 20 C 4.718762 4.221952 3.484201 4.549808 11.525532 21 C 5.785699 4.342542 3.762044 2.408835 9.953408 22 C 7.089236 5.399677 5.043877 1.299943 8.874827 23 C 9.190051 7.252021 7.174732 2.307192 7.768312 24 C 9.305660 7.567482 7.248441 1.377413 6.864476 25 C 10.635563 8.980049 8.574770 2.458903 5.389584 26 C 11.809499 10.034793 9.735415 3.740018 4.831800 27 C 13.046300 11.337767 10.970971 4.878488 3.509018 28 C 13.225432 11.689849 11.177903 5.072497 2.596077 29 C 12.197630 10.807779 10.191612 4.225044 3.510715 30 C 10.868229 9.433792 8.851362 2.839461 4.834405 31 C 14.588762 13.099155 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584421 16.196225 33 H 2.150754 3.226493 2.129907 7.328677 14.507682 34 H 5.889644 4.234800 4.478542 4.133282 11.245703 35 H 7.476218 6.945006 6.585432 5.462162 10.934907 36 H 6.035504 4.889719 4.040665 2.560896 9.709127 37 H 10.047586 8.027828 8.066936 3.350035 7.731956 38 H 11.843745 9.940955 9.778431 4.093749 5.635767 39 H 13.956274 12.175594 11.874130 5.844513 3.486047 40 H 12.523169 11.289841 10.572923 4.860285 3.488926 41 H 10.092447 8.809170 8.125893 2.464075 5.654173 42 H 3.931476 3.305228 2.068794 4.940717 12.119321 43 H 4.148918 2.782563 2.084950 5.094642 12.401774 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617669 1.516418 0.000000 15 C 4.669381 4.121855 2.677887 1.554084 0.000000 16 C 5.076654 5.054668 3.893787 2.587353 1.485037 17 C 5.804675 5.750664 4.986983 3.821155 2.457553 18 C 6.367289 5.878482 5.296793 4.361678 2.818460 19 C 5.790374 4.924671 4.472741 3.852773 2.412781 20 C 4.842346 3.857272 3.148129 2.661753 1.475209 21 C 5.490170 4.794196 2.596799 1.472554 1.574314 22 C 6.620572 6.175859 3.877935 2.617416 2.674254 23 C 8.505920 8.401524 6.079234 4.784841 4.870478 24 C 8.805466 8.377703 6.027458 4.829451 4.733785 25 C 10.207314 9.648567 7.302172 6.183553 5.979419 26 C 11.287306 10.867345 8.478220 7.327600 7.201175 27 C 12.581958 12.060367 9.681351 8.578765 8.381044 28 C 12.897485 12.167671 9.859688 8.845016 8.525959 29 C 11.973635 11.100823 8.876555 7.932143 7.531748 30 C 10.607203 9.795975 7.550102 6.561632 6.195925 31 C 14.298457 13.507457 11.221009 10.243214 9.889698 32 H 1.080210 3.134448 4.462126 4.884479 5.443159 33 H 3.150011 1.080287 2.876186 4.058929 4.419190 34 H 5.158957 5.481572 4.171697 2.768380 2.226661 35 H 7.438317 6.928352 6.317246 5.342629 3.791066 36 H 5.962894 4.893760 2.760786 2.185909 2.209894 37 H 9.275910 9.324069 7.023687 5.725012 5.841734 38 H 11.208084 10.977485 8.574773 7.378841 7.371363 39 H 13.433041 12.999616 10.596357 9.473779 9.322390 40 H 12.409212 11.385413 9.264884 8.416912 7.934616 41 H 9.933485 8.985713 6.839056 5.935683 5.484852 42 H 4.143982 2.665994 1.087397 2.175499 2.896544 43 H 3.893550 3.176322 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746065 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726958 4.044951 3.616466 2.649925 22 C 3.095911 4.133866 4.643431 4.573454 3.880563 23 C 4.720560 5.567106 6.300248 6.604445 6.139450 24 C 4.841450 5.576956 5.999930 6.180771 5.785546 25 C 6.105056 6.668317 6.902488 7.107728 6.857851 26 C 7.184178 7.737069 8.085338 8.398084 8.165696 27 C 8.393829 8.844588 9.059845 9.373577 9.231171 28 C 8.669914 9.021842 9.011139 9.236468 9.178256 29 C 7.809823 8.134492 7.976040 8.089112 8.044970 30 C 6.494097 6.916457 6.853574 6.941279 6.801738 31 C 10.038466 10.319819 10.226125 10.455873 10.464142 32 H 5.612709 6.269267 6.959907 6.533140 5.690496 33 H 5.522181 6.127743 6.006437 4.885319 3.868630 34 H 1.082889 2.109502 3.402441 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381287 4.359025 3.684825 2.728061 37 H 5.538021 6.326387 7.149640 7.561293 7.141939 38 H 7.236434 7.864292 8.396406 8.771384 8.475777 39 H 9.260444 9.713288 10.000768 10.371221 10.228799 40 H 8.305112 8.541710 8.202176 8.234312 8.265162 41 H 5.936181 6.332434 6.118650 6.072608 5.934885 42 H 4.305812 5.242897 5.254456 4.231879 2.933980 43 H 4.676037 5.872258 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540167 1.475033 0.000000 26 C 6.097037 4.721660 3.024829 2.507393 1.400824 27 C 7.281681 5.973542 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209433 4.268416 2.793507 29 C 6.486405 5.516677 4.953251 3.764002 2.421447 30 C 5.125053 4.130576 3.771793 2.484878 1.400292 31 C 8.829907 7.726985 6.623699 5.706800 4.231904 32 H 6.320219 7.339354 9.052710 9.475912 10.908691 33 H 4.999405 6.450242 8.783482 8.595314 9.769735 34 H 2.968771 3.076150 4.279147 4.701666 6.052653 35 H 4.842930 5.244571 6.654000 6.264940 6.981824 36 H 1.085542 2.129428 4.483872 3.906920 4.937878 37 H 4.931125 3.482382 1.080023 2.211394 2.944258 38 H 6.291937 4.839902 2.725372 2.734148 2.161375 39 H 8.227248 6.869131 5.071573 4.655329 3.406622 40 H 6.949358 6.155323 5.896415 4.634550 3.406265 41 H 4.466911 3.730109 4.035695 2.673466 2.145541 42 H 2.752522 4.145137 6.480888 6.199319 7.341431 43 H 3.077335 4.102062 6.081192 6.113108 7.381803 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724329 32 H 11.926385 13.249436 13.639024 12.769216 11.391951 33 H 11.047028 12.169978 12.157116 11.016440 9.767262 34 H 6.985937 8.266509 8.714474 7.997225 6.665141 35 H 8.114332 8.972813 8.842756 7.825089 6.828479 36 H 6.256501 7.319971 7.303549 6.217654 4.927880 37 H 2.914788 4.248418 5.283674 5.309355 4.310942 38 H 1.084729 2.133974 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599632 9.713061 9.737731 8.653298 7.387252 43 H 8.470774 9.682923 9.934989 9.031877 7.721364 31 32 33 34 35 31 C 0.000000 32 H 15.054176 0.000000 33 H 13.448193 4.165531 0.000000 34 H 10.112837 5.561695 6.092765 0.000000 35 H 9.972557 8.003785 6.997634 4.185578 0.000000 36 H 8.622636 6.889621 4.865454 3.979352 5.083126 37 H 6.626407 9.743003 9.761306 4.968417 7.445104 38 H 4.587856 11.772497 11.255827 6.877717 8.490565 39 H 2.672165 14.060655 13.148295 9.052541 9.897641 40 H 2.673249 13.250261 11.202914 8.612503 7.985681 41 H 4.602988 10.766425 8.885849 6.258079 6.131440 42 H 11.045233 5.193493 2.568673 4.792612 6.215869 43 H 11.294526 4.798118 3.534781 4.763702 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605917 2.255494 0.000000 39 H 8.319496 4.703001 2.462460 0.000000 40 H 6.540976 6.331146 4.957396 4.298186 0.000000 41 H 4.124302 4.781618 4.293615 4.957497 2.485961 42 H 2.492204 7.489581 8.827466 10.680046 8.921676 43 H 3.227044 6.963877 8.499358 10.550190 9.473346 41 42 43 41 H 0.000000 42 H 6.571541 0.000000 43 H 7.097873 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256893 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7052218404 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000003 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 41. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3287 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2541 896. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001526 -0.000000409 -0.000000086 2 9 -0.000000632 -0.000002004 0.000000396 3 9 -0.000001731 0.000001354 -0.000000031 4 8 0.000001065 0.000000749 -0.000000249 5 1 0.000001137 0.000000935 -0.000000276 6 7 -0.000000589 0.000002522 -0.000000410 7 7 0.000000615 0.000001795 -0.000000377 8 7 -0.000000134 0.000002152 -0.000000359 9 7 0.000000243 -0.000000212 0.000000022 10 7 -0.000000208 -0.000002269 0.000000417 11 6 0.000000253 0.000002012 -0.000000352 12 6 -0.000000756 0.000002540 -0.000000331 13 6 -0.000000017 0.000002005 -0.000000351 14 6 0.000000240 0.000001133 -0.000000190 15 6 -0.000000558 0.000000263 -0.000000064 16 6 -0.000000224 -0.000000577 0.000000137 17 6 -0.000000827 -0.000001166 0.000000293 18 6 -0.000001809 -0.000001108 0.000000368 19 6 -0.000002037 -0.000000088 0.000000211 20 6 -0.000001464 0.000000464 0.000000088 21 6 -0.000000076 0.000000612 -0.000000040 22 6 0.000000499 0.000000048 -0.000000071 23 6 0.000001588 -0.000000936 -0.000000015 24 6 0.000000831 -0.000000745 0.000000039 25 6 0.000000611 -0.000001064 0.000000129 26 6 0.000001283 -0.000001552 0.000000145 27 6 0.000001086 -0.000001773 0.000000257 28 6 0.000000176 -0.000001693 0.000000292 29 6 -0.000000515 -0.000001235 0.000000314 30 6 -0.000000277 -0.000000904 0.000000182 31 6 0.000000004 -0.000002033 0.000000256 32 1 0.000000614 0.000001875 -0.000000394 33 1 -0.000001363 0.000002871 -0.000000360 34 1 0.000000483 -0.000000743 0.000000076 35 1 -0.000002192 -0.000001600 0.000000503 36 1 -0.000000569 0.000001030 -0.000000128 37 1 0.000002160 -0.000001363 0.000000013 38 1 0.000001961 -0.000001687 0.000000095 39 1 0.000001586 -0.000002226 0.000000218 40 1 -0.000001151 -0.000001092 0.000000286 41 1 -0.000000760 -0.000000524 0.000000150 42 1 -0.000000629 0.000002238 -0.000000323 43 1 0.000000557 0.000002406 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002871 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 0.000000154 RMS 0.000000032 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 96 DE= -1.18D-11 DEPred=-6.99D-12 R= 1.69D+00 Trust test= 1.69D+00 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00149 0.00230 0.00345 0.01050 0.01128 Eigenvalues --- 0.01316 0.01577 0.01607 0.01705 0.01801 Eigenvalues --- 0.01853 0.01894 0.01975 0.02059 0.02093 Eigenvalues --- 0.02117 0.02147 0.02156 0.02189 0.02199 Eigenvalues --- 0.02209 0.02223 0.02276 0.02392 0.02430 Eigenvalues --- 0.02508 0.02564 0.02580 0.02625 0.02759 Eigenvalues --- 0.03296 0.03464 0.04778 0.05367 0.05787 Eigenvalues --- 0.05909 0.06062 0.06629 0.07343 0.07558 Eigenvalues --- 0.08269 0.09144 0.09392 0.10423 0.12404 Eigenvalues --- 0.13161 0.14234 0.15811 0.15888 0.15996 Eigenvalues --- 0.16002 0.16007 0.16011 0.16081 0.16132 Eigenvalues --- 0.16646 0.17059 0.17870 0.20732 0.21641 Eigenvalues --- 0.22001 0.22234 0.22891 0.23149 0.23767 Eigenvalues --- 0.23852 0.24362 0.24403 0.24603 0.24984 Eigenvalues --- 0.25108 0.25721 0.26183 0.26930 0.28578 Eigenvalues --- 0.29465 0.29973 0.30999 0.31489 0.32931 Eigenvalues --- 0.33216 0.33484 0.34357 0.34685 0.35012 Eigenvalues --- 0.35149 0.35269 0.35287 0.35409 0.35423 Eigenvalues --- 0.35457 0.35567 0.35610 0.35754 0.35930 Eigenvalues --- 0.36070 0.36317 0.37292 0.40133 0.42297 Eigenvalues --- 0.42513 0.43825 0.45802 0.46227 0.46387 Eigenvalues --- 0.46977 0.47865 0.48382 0.49020 0.49534 Eigenvalues --- 0.50990 0.51202 0.52080 0.53124 0.54186 Eigenvalues --- 0.55147 0.55614 0.57088 0.59121 0.61041 Eigenvalues --- 0.64799 0.67855 1.29972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.67293969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49157034D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 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2.04095 0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61855 R40 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 -0.00000 -0.00000 2.64318 R44 2.71818 -0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 -0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 -0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A7 2.27655 0.00000 0.00000 0.00000 0.00000 2.27656 A8 1.95004 0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 -0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 -0.00000 0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 -0.00000 0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90266 A18 1.95982 -0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87436 0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97810 0.00000 0.00000 -0.00000 -0.00000 1.97810 A22 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A23 2.00006 0.00000 0.00000 -0.00000 -0.00000 2.00005 A24 2.11901 -0.00000 0.00000 0.00000 0.00000 2.11901 A25 2.10540 -0.00000 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-2.02609 D59 -0.19294 0.00000 0.00000 -0.00000 -0.00000 -0.19294 D60 -2.54970 0.00000 0.00000 -0.00000 -0.00000 -2.54970 D61 2.32719 0.00000 0.00000 -0.00000 -0.00000 2.32718 D62 -0.02958 0.00000 0.00000 -0.00000 -0.00000 -0.02958 D63 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D64 -0.20526 0.00000 0.00000 -0.00000 -0.00000 -0.20526 D65 -0.01857 0.00000 0.00000 0.00000 0.00000 -0.01857 D66 2.92167 0.00000 0.00000 0.00000 0.00000 2.92167 D67 -2.82308 0.00000 0.00000 0.00000 0.00000 -2.82308 D68 0.53505 0.00000 0.00000 -0.00000 -0.00000 0.53505 D69 0.51554 0.00000 0.00000 0.00000 0.00000 0.51554 D70 -2.40952 0.00000 0.00000 -0.00000 -0.00000 -2.40952 D71 -0.28159 -0.00000 0.00000 -0.00000 -0.00000 -0.28159 D72 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 D73 2.72277 0.00000 0.00000 0.00001 0.00001 2.72278 D74 -0.25484 0.00000 0.00000 0.00000 0.00000 -0.25484 D75 -0.14203 -0.00000 0.00000 -0.00002 -0.00002 -0.14205 D76 2.98686 -0.00000 0.00000 -0.00002 -0.00002 2.98684 D77 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-0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D99 3.12778 -0.00000 0.00000 -0.00001 -0.00001 3.12777 D100 -0.00892 -0.00000 0.00000 -0.00000 -0.00000 -0.00893 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14009 0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13538 D104 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14120 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.435069D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584600 5.330272 7.265199 2 9 0 -1.125418 7.963660 3.821185 3 9 0 3.877708 9.621059 3.833791 4 8 0 3.100386 5.639149 4.899516 5 1 0 3.273688 5.388917 3.970158 6 7 0 5.295563 7.402825 0.961028 7 7 0 4.412909 6.002079 2.487247 8 7 0 4.967173 7.072496 3.096501 9 7 0 2.037908 7.548864 8.475190 10 7 0 -0.336767 9.378597 15.477761 11 6 0 4.632062 6.248110 1.207822 12 6 0 5.484367 7.896148 2.171191 13 6 0 4.926702 7.188463 4.545423 14 6 0 3.519856 6.944327 5.056013 15 6 0 2.407632 8.020048 4.911248 16 6 0 1.048155 7.531979 4.566364 17 6 0 0.103978 8.391343 4.139960 18 6 0 0.340270 9.823159 4.264318 19 6 0 1.629380 10.191008 4.202178 20 6 0 2.656455 9.360467 4.347685 21 6 0 3.044758 7.597293 6.287408 22 6 0 2.261830 6.935274 7.351260 23 6 0 0.958147 5.544122 8.847027 24 6 0 1.299517 6.773133 9.341381 25 6 0 0.947517 7.316334 10.666806 26 6 0 0.338390 6.517510 11.643099 27 6 0 0.004375 7.043560 12.880758 28 6 0 0.282838 8.386613 13.160073 29 6 0 0.896370 9.193145 12.195978 30 6 0 1.224978 8.657226 10.959791 31 6 0 -0.060385 8.936566 14.444105 32 1 0 4.301081 5.570758 0.434195 33 1 0 5.970513 8.827003 2.424550 34 1 0 0.817718 6.479349 4.673681 35 1 0 -0.478047 10.458570 4.597168 36 1 0 3.667879 8.390621 6.688348 37 1 0 0.377267 4.763395 9.315528 38 1 0 0.129665 5.472137 11.442431 39 1 0 -0.466081 6.422488 13.634608 40 1 0 1.110316 10.232226 12.420005 41 1 0 1.700187 9.271572 10.204333 42 1 0 5.298531 8.173791 4.816169 43 1 0 5.571031 6.420345 4.982519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112745 0.000000 3 F 5.953466 5.270521 0.000000 4 O 2.826565 4.942020 4.194712 0.000000 5 H 3.703209 5.099375 4.277203 0.977934 0.000000 6 N 7.603243 7.051527 3.896620 4.841595 4.147128 7 N 5.592806 6.024969 3.898286 2.770104 1.967947 8 N 5.644041 6.199920 2.868049 2.964834 2.542756 9 N 2.567434 5.642556 5.405686 4.190622 5.146633 10 N 9.355574 11.768593 12.385581 11.734426 12.703458 11 C 6.842608 6.551439 4.340685 4.042953 3.195919 12 C 6.909474 6.812950 2.884598 4.268626 3.795997 13 C 4.692516 6.144397 2.743052 2.420989 2.510329 14 C 3.351252 4.913492 2.964250 1.379832 1.912846 15 C 3.667883 3.697818 2.425958 2.479663 2.925502 16 C 3.524060 2.337960 3.592671 2.811663 3.146613 17 C 4.618389 1.340128 3.980826 4.138835 4.369262 18 C 5.544338 2.408805 3.569267 5.052490 5.324845 19 C 5.745508 3.563025 2.348516 4.834207 5.081109 20 C 5.089523 4.065813 1.350353 3.788114 4.036919 21 C 2.868366 4.858688 3.287806 2.400764 3.209203 22 C 1.744156 4.999245 4.711379 2.897269 3.853171 23 C 1.714746 5.954367 7.090683 4.492334 5.400895 24 C 2.544337 6.145749 6.715006 4.925365 5.887567 25 C 3.990143 7.181825 7.783821 6.380394 7.346502 26 C 4.704103 8.088042 9.118338 7.340031 8.292390 27 C 6.080047 9.175994 10.173191 8.675130 9.634575 28 C 6.766487 9.453936 10.071072 9.150079 10.118593 29 C 6.301431 8.702667 8.888062 8.409931 9.369520 30 C 4.984773 7.547522 7.664583 7.025161 7.983360 31 C 8.200489 10.720413 11.338248 10.581239 11.550126 32 H 7.355252 6.829683 5.304850 4.624439 3.686684 33 H 7.409133 7.283418 2.645055 4.952322 4.634890 34 H 2.936742 2.589537 4.465344 2.442849 2.777729 35 H 6.137780 2.691805 4.500752 6.010276 6.337984 36 H 3.746806 5.601662 3.115525 3.330551 4.068682 37 H 2.445986 6.533571 8.117846 5.261510 6.111752 38 H 4.425633 8.115806 9.442075 7.187685 8.107199 39 H 6.779940 9.955561 11.187286 9.467584 10.414208 40 H 7.129245 9.169766 9.041850 9.034074 9.976860 41 H 4.917898 7.102060 6.741480 6.579981 7.511049 42 H 5.279834 6.503943 2.253528 3.356070 3.545596 43 H 4.721284 6.969430 3.798880 2.592537 2.714131 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624849 6.143112 0.000000 10 N 15.695934 14.237757 13.665485 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825359 15.431150 12 C 1.320421 2.198957 1.342420 7.192988 14.599591 13 C 3.609695 2.430551 1.454119 4.890613 12.329510 14 C 4.486899 2.878182 2.439436 3.775235 11.375941 15 C 4.932074 3.737529 3.277563 3.613916 11.001298 16 C 5.572756 4.240860 4.210740 4.032222 11.152873 17 C 6.167279 5.196819 5.145759 4.821210 11.389234 18 C 6.428427 5.860462 5.508011 5.077975 11.242656 19 C 5.632044 5.313770 4.699841 5.040481 11.474516 20 C 4.718761 4.221982 3.484207 4.549814 11.525550 21 C 5.785695 4.342553 3.762045 2.408834 9.953408 22 C 7.089232 5.399686 5.043876 1.299943 8.874827 23 C 9.190046 7.252028 7.174732 2.307193 7.768309 24 C 9.305655 7.567489 7.248438 1.377413 6.864475 25 C 10.635559 8.980055 8.574766 2.458903 5.389583 26 C 11.809488 10.034790 9.735399 3.740014 4.831800 27 C 13.046291 11.337765 10.970957 4.878485 3.509017 28 C 13.225429 11.689855 11.177898 5.072497 2.596077 29 C 12.197633 10.807793 10.191618 4.225048 3.510715 30 C 10.868232 9.433807 8.851369 2.839466 4.834405 31 C 14.588760 13.099161 12.550666 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584431 16.196239 33 H 2.150754 3.226493 2.129907 7.328660 14.507665 34 H 5.889626 4.234817 4.478538 4.133303 11.245738 35 H 7.476207 6.945036 6.585433 5.462186 10.934972 36 H 6.035503 4.889729 4.040666 2.560892 9.709123 37 H 10.047582 8.027836 8.066938 3.350035 7.731950 38 H 11.843727 9.940942 9.778404 4.093740 5.635767 39 H 13.956262 12.175588 11.874109 5.844508 3.486046 40 H 12.523177 11.289860 10.572936 4.860291 3.488926 41 H 10.092455 8.809192 8.125911 2.464085 5.654173 42 H 3.931477 3.305229 2.068794 4.940712 12.119310 43 H 4.148921 2.782549 2.084949 5.094631 12.401751 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539446 0.000000 14 C 4.065747 3.617661 1.516418 0.000000 15 C 4.669392 4.121840 2.677887 1.554084 0.000000 16 C 5.076664 5.054646 3.893786 2.587353 1.485037 17 C 5.804690 5.750639 4.986982 3.821155 2.457552 18 C 6.367309 5.878459 5.296792 4.361677 2.818459 19 C 5.790398 4.924653 4.472743 3.852775 2.412783 20 C 4.842368 3.857258 3.148131 2.661753 1.475208 21 C 5.490175 4.794189 2.596800 1.472554 1.574315 22 C 6.620576 6.175851 3.877934 2.617416 2.674257 23 C 8.505922 8.401517 6.079234 4.784842 4.870480 24 C 8.805470 8.377694 6.027453 4.829450 4.733793 25 C 10.207319 9.648557 7.302164 6.183551 5.979430 26 C 11.287304 10.867326 8.478196 7.327592 7.201195 27 C 12.581958 12.060350 9.681328 8.578757 8.381065 28 C 12.897491 12.167662 9.859678 8.845014 8.525974 29 C 11.973646 11.100822 8.876560 7.932147 7.531756 30 C 10.607213 9.795975 7.550109 6.561637 6.195929 31 C 14.298463 13.507448 11.220999 10.243212 9.889715 32 H 1.080210 3.134448 4.462126 4.884487 5.443178 33 H 3.150011 1.080287 2.876187 4.058915 4.419159 34 H 5.158961 5.481550 4.171696 2.768381 2.226661 35 H 7.438337 6.928329 6.317246 5.342628 3.791065 36 H 5.962899 4.893754 2.760787 2.185908 2.209894 37 H 9.275913 9.324063 7.023690 5.725014 5.841733 38 H 11.208075 10.977457 8.574734 7.378826 7.371386 39 H 13.433037 12.999593 10.596326 9.473768 9.322415 40 H 12.409228 11.385419 9.264899 8.416920 7.934619 41 H 9.933501 8.985721 6.839080 5.935694 5.484846 42 H 4.143983 2.665995 1.087397 2.175499 2.896546 43 H 3.893542 3.176330 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359983 1.342006 0.000000 20 C 2.444958 2.738154 2.363418 1.328854 0.000000 21 C 2.636794 3.726960 4.044951 3.616467 2.649923 22 C 3.095918 4.133873 4.643435 4.573457 3.880561 23 C 4.720567 5.567113 6.300250 6.604447 6.139448 24 C 4.841469 5.576979 5.999949 6.180784 5.785550 25 C 6.105081 6.668351 6.902519 7.107749 6.857860 26 C 7.184226 7.737137 8.085403 8.398128 8.165716 27 C 8.393877 8.844658 9.059914 9.373623 9.231193 28 C 8.669945 9.021887 9.011184 9.236498 9.178270 29 C 7.809835 8.134506 7.976051 8.089120 8.044974 30 C 6.494102 6.916461 6.853574 6.941279 6.801737 31 C 10.038500 10.319868 10.226174 10.455907 10.464158 32 H 5.612730 6.269296 6.959941 6.533176 5.690527 33 H 5.522143 6.127696 6.006389 4.885274 3.868593 34 H 1.082889 2.109503 3.402440 3.828515 3.433376 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478942 4.381286 4.359022 3.684822 2.728055 37 H 5.538023 6.326388 7.149636 7.561291 7.141935 38 H 7.236496 7.864382 8.396491 8.771440 8.475801 39 H 9.260504 9.713377 10.000855 10.371279 10.228827 40 H 8.305111 8.541704 8.202167 8.234307 8.265160 41 H 5.936163 6.332401 6.118612 6.072581 5.934870 42 H 4.305813 5.242897 5.254456 4.231881 2.933981 43 H 4.676038 5.872258 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097031 4.721656 3.024831 2.507392 1.400824 27 C 7.281676 5.973540 4.407832 3.778586 2.421881 28 C 7.448809 6.305958 5.209431 4.268415 2.793507 29 C 6.486410 5.516680 4.953247 3.764001 2.421446 30 C 5.125058 4.130579 3.771789 2.484877 1.400292 31 C 8.829907 7.726985 6.623697 5.706799 4.231903 32 H 6.320229 7.339362 9.052716 9.475920 10.908701 33 H 4.999390 6.450227 8.783469 8.595297 9.769717 34 H 2.968775 3.076160 4.279157 4.701688 6.052680 35 H 4.842931 5.244575 6.654003 6.264961 6.981861 36 H 1.085542 2.129428 4.483872 3.906916 4.937873 37 H 4.931125 3.482382 1.080023 2.211394 2.944255 38 H 6.291925 4.839895 2.725378 2.734146 2.161375 39 H 8.227242 6.869127 5.071576 4.655328 3.406622 40 H 6.949366 6.155328 5.896410 4.634549 3.406265 41 H 4.466921 3.730115 4.035689 2.673466 2.145541 42 H 2.752524 4.145138 6.480889 6.199315 7.341424 43 H 3.077336 4.102060 6.081192 6.113098 7.381788 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926391 13.249444 13.639036 12.769232 11.391965 33 H 11.047000 12.169953 12.157099 11.016432 9.767255 34 H 6.985986 8.266557 8.714506 7.997239 6.665148 35 H 8.114412 8.972897 8.842811 7.825103 6.828478 36 H 6.256486 7.319958 7.303544 6.217660 4.927888 37 H 2.914794 4.248420 5.283669 5.309346 4.310933 38 H 1.084729 2.133975 3.386433 3.873186 3.402564 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873379 3.395354 2.149167 1.083494 42 H 8.599608 9.713038 9.737721 8.653305 7.387262 43 H 8.470732 9.682883 9.934968 9.031880 7.721373 31 32 33 34 35 31 C 0.000000 32 H 15.054189 0.000000 33 H 13.448175 4.165531 0.000000 34 H 10.112871 5.561708 6.092731 0.000000 35 H 9.972618 8.003819 6.997586 4.185578 0.000000 36 H 8.622632 6.889630 4.865441 3.979355 5.083124 37 H 6.626402 9.743009 9.761295 4.968424 7.445099 38 H 4.587856 11.772498 11.255790 6.877781 8.490669 39 H 2.672164 14.060661 13.148263 9.052601 9.897749 40 H 2.673248 13.250280 11.202914 8.612505 7.985669 41 H 4.602988 10.766442 8.885851 6.258065 6.131392 42 H 11.045223 5.193495 2.568673 4.792612 6.215870 43 H 11.294504 4.798107 3.534797 4.763702 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557606 0.000000 38 H 6.605893 2.255514 0.000000 39 H 8.319478 4.703008 2.462462 0.000000 40 H 6.540989 6.331134 4.957396 4.298185 0.000000 41 H 4.124323 4.781606 4.293615 4.957497 2.485962 42 H 2.492207 7.489585 8.827427 10.680013 8.921694 43 H 3.227046 6.963881 8.499296 10.550136 9.473363 41 42 43 41 H 0.000000 42 H 6.571569 0.000000 43 H 7.097906 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256881 0.0636731 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7043714030 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000083 0.000058 -0.000038 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2122 1838. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2488 1743. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 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 0.000001597 -0.000000327 -0.000000080 2 9 -0.000000624 -0.000001949 0.000000379 3 9 -0.000001728 0.000001384 -0.000000092 4 8 0.000001113 0.000000814 -0.000000256 5 1 0.000001154 0.000000969 -0.000000289 6 7 -0.000000432 0.000002339 -0.000000181 7 7 0.000000368 0.000001803 -0.000000257 8 7 0.000000016 0.000001959 -0.000000448 9 7 0.000000146 -0.000000116 0.000000021 10 7 -0.000000203 -0.000002201 0.000000492 11 6 0.000000253 0.000002227 -0.000000549 12 6 -0.000000864 0.000002817 -0.000000489 13 6 0.000000142 0.000002066 -0.000000281 14 6 0.000000077 0.000000689 -0.000000152 15 6 -0.000000597 0.000000620 0.000000138 16 6 0.000000032 -0.000000672 0.000000177 17 6 -0.000000869 -0.000001366 0.000000321 18 6 -0.000001885 -0.000000698 0.000000307 19 6 -0.000001986 -0.000000572 0.000000383 20 6 -0.000001483 0.000000536 -0.000000044 21 6 -0.000000052 0.000000820 -0.000000401 22 6 0.000000530 -0.000000083 -0.000000084 23 6 0.000001563 -0.000001040 0.000000162 24 6 0.000000819 -0.000000748 0.000000041 25 6 0.000000636 -0.000001140 0.000000045 26 6 0.000001222 -0.000001588 0.000000270 27 6 0.000001061 -0.000002112 0.000000080 28 6 0.000000202 -0.000001458 0.000000466 29 6 -0.000000412 -0.000001237 0.000000097 30 6 -0.000000203 -0.000000726 0.000000244 31 6 -0.000000058 -0.000002138 0.000000166 32 1 0.000000571 0.000001861 -0.000000308 33 1 -0.000001323 0.000002796 -0.000000369 34 1 0.000000445 -0.000000688 0.000000099 35 1 -0.000002231 -0.000001629 0.000000469 36 1 -0.000000598 0.000000924 -0.000000080 37 1 0.000002199 -0.000001353 -0.000000023 38 1 0.000001915 -0.000001620 0.000000094 39 1 0.000001562 -0.000002225 0.000000234 40 1 -0.000001149 -0.000001061 0.000000292 41 1 -0.000000793 -0.000000560 0.000000218 42 1 -0.000000637 0.000002206 -0.000000350 43 1 0.000000502 0.000002477 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002817 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 0.000000235 RMS 0.000000062 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= -5.18D-11 DEPred=-2.44D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00143 0.00236 0.00330 0.01051 0.01132 Eigenvalues --- 0.01317 0.01579 0.01606 0.01711 0.01801 Eigenvalues --- 0.01846 0.01895 0.01973 0.02058 0.02093 Eigenvalues --- 0.02116 0.02146 0.02156 0.02190 0.02200 Eigenvalues --- 0.02209 0.02224 0.02274 0.02400 0.02435 Eigenvalues --- 0.02508 0.02565 0.02594 0.02621 0.02754 Eigenvalues --- 0.03298 0.03515 0.04753 0.05355 0.05788 Eigenvalues --- 0.05895 0.06026 0.06587 0.07358 0.07552 Eigenvalues --- 0.08270 0.09130 0.09438 0.10432 0.12478 Eigenvalues --- 0.13134 0.14176 0.15820 0.15887 0.15997 Eigenvalues --- 0.16001 0.16007 0.16013 0.16107 0.16128 Eigenvalues --- 0.16676 0.17096 0.17864 0.20736 0.21745 Eigenvalues --- 0.21998 0.22225 0.22895 0.23258 0.23806 Eigenvalues --- 0.23899 0.24325 0.24438 0.24590 0.24987 Eigenvalues --- 0.25114 0.25528 0.26135 0.26912 0.28564 Eigenvalues --- 0.29496 0.29996 0.31140 0.31616 0.33075 Eigenvalues --- 0.33261 0.33598 0.34379 0.34689 0.35018 Eigenvalues --- 0.35152 0.35264 0.35292 0.35410 0.35425 Eigenvalues --- 0.35462 0.35572 0.35630 0.35784 0.35937 Eigenvalues --- 0.36060 0.36384 0.37561 0.40461 0.42405 Eigenvalues --- 0.42517 0.43880 0.45801 0.45953 0.46456 Eigenvalues --- 0.46902 0.47841 0.48400 0.48917 0.49844 Eigenvalues --- 0.50934 0.51220 0.52035 0.53144 0.54218 Eigenvalues --- 0.55065 0.55583 0.57061 0.59087 0.61153 Eigenvalues --- 0.64850 0.68093 1.30099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.17793699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42870074D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.86561 0.00000 0.00000 -0.00000 -0.00000 2.86561 R19 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 0.00000 0.00000 2.93679 R22 2.78272 -0.00000 0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 -0.00000 0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 0.00000 0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 -0.00000 0.00000 0.00000 0.00000 2.53602 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51117 -0.00000 0.00000 0.00000 0.00000 2.51117 R32 2.79208 0.00000 0.00000 0.00000 0.00000 2.79208 R33 2.05138 -0.00000 0.00000 -0.00000 -0.00000 2.05138 R34 2.58512 0.00000 0.00000 -0.00000 -0.00000 2.58512 R35 2.04095 -0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 -0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 -0.00000 0.00000 -0.00000 -0.00000 2.71818 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 -0.00000 0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 0.00000 0.00000 0.00000 0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27656 0.00000 0.00000 -0.00000 -0.00000 2.27656 A8 1.95004 -0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 -0.00000 -0.00000 2.00036 A10 2.15819 0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 0.00000 0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 -0.00000 0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90266 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87436 -0.00000 0.00000 -0.00000 -0.00000 1.87436 A20 1.91286 -0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97810 -0.00000 0.00000 -0.00000 -0.00000 1.97809 A22 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00005 0.00000 0.00000 0.00000 0.00000 2.00005 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 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0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12777 0.00000 0.00000 0.00000 0.00000 3.12777 D100 -0.00893 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 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 0.000018 0.000004 NO Predicted change in Energy=-9.049368D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584631 5.330258 7.265212 2 9 0 -1.125414 7.963653 3.821204 3 9 0 3.877712 9.621055 3.833796 4 8 0 3.100392 5.639145 4.899517 5 1 0 3.273679 5.388919 3.970154 6 7 0 5.295553 7.402836 0.961021 7 7 0 4.412876 6.002099 2.487234 8 7 0 4.967166 7.072499 3.096493 9 7 0 2.037915 7.548861 8.475192 10 7 0 -0.336799 9.378613 15.477744 11 6 0 4.632028 6.248135 1.207809 12 6 0 5.484372 7.896148 2.171186 13 6 0 4.926707 7.188458 4.545416 14 6 0 3.519863 6.944322 5.056015 15 6 0 2.407638 8.020045 4.911257 16 6 0 1.048161 7.531975 4.566378 17 6 0 0.103983 8.391337 4.139974 18 6 0 0.340274 9.823153 4.264326 19 6 0 1.629385 10.191003 4.202183 20 6 0 2.656460 9.360463 4.347690 21 6 0 3.044771 7.597287 6.287412 22 6 0 2.261847 6.935267 7.351266 23 6 0 0.958173 5.544110 8.847038 24 6 0 1.299529 6.773128 9.341386 25 6 0 0.947520 7.316333 10.666806 26 6 0 0.338380 6.517513 11.643096 27 6 0 0.004357 7.043568 12.880750 28 6 0 0.282822 8.386620 13.160065 29 6 0 0.896367 9.193148 12.195973 30 6 0 1.224983 8.657225 10.959791 31 6 0 -0.060410 8.936577 14.444092 32 1 0 4.301029 5.570795 0.434179 33 1 0 5.970540 8.826991 2.424550 34 1 0 0.817723 6.479345 4.673701 35 1 0 -0.478042 10.458566 4.597176 36 1 0 3.667895 8.390615 6.688350 37 1 0 0.377301 4.763379 9.315541 38 1 0 0.129651 5.472142 11.442427 39 1 0 -0.466109 6.422499 13.634597 40 1 0 1.110314 10.232229 12.420000 41 1 0 1.700201 9.271567 10.204336 42 1 0 5.298541 8.173784 4.816165 43 1 0 5.571036 6.420335 4.982504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112759 0.000000 3 F 5.953467 5.270523 0.000000 4 O 2.826562 4.942017 4.194710 0.000000 5 H 3.703205 5.099359 4.277198 0.977934 0.000000 6 N 7.603246 7.051523 3.896614 4.841600 4.147134 7 N 5.592799 6.024933 3.898265 2.770100 1.967945 8 N 5.644038 6.199911 2.868041 2.964835 2.542759 9 N 2.567434 5.642544 5.405682 4.190623 5.146632 10 N 9.355574 11.768558 12.385573 11.734428 12.703458 11 C 6.842606 6.551410 4.340667 4.042955 3.195921 12 C 6.909476 6.812957 2.884602 4.268631 3.796004 13 C 4.692512 6.144394 2.743049 2.420988 2.510331 14 C 3.351250 4.913491 2.964249 1.379832 1.912845 15 C 3.667888 3.697817 2.425958 2.479664 2.925495 16 C 3.524069 2.337960 3.592672 2.811661 3.146602 17 C 4.618402 1.340129 3.980827 4.138832 4.369248 18 C 5.544353 2.408805 3.569267 5.052489 5.324832 19 C 5.745519 3.563025 2.348516 4.834206 5.081097 20 C 5.089529 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858689 3.287804 2.400765 3.209201 22 C 1.744156 4.999245 4.711377 2.897269 3.853169 23 C 1.714746 5.954371 7.090683 4.492333 5.400893 24 C 2.544337 6.145739 6.715003 4.925365 5.887566 25 C 3.990143 7.181806 7.783816 6.380395 7.346501 26 C 4.704103 8.088016 9.118333 7.340034 8.292390 27 C 6.080046 9.175964 10.173185 8.675132 9.634576 28 C 6.766487 9.453907 10.071066 9.150081 10.118592 29 C 6.301431 8.702644 8.888056 8.409931 9.369518 30 C 4.984774 7.547505 7.664577 7.025161 7.983357 31 C 8.200489 10.720381 11.338241 10.581240 11.550125 32 H 7.355248 6.829640 5.304827 4.624439 3.686685 33 H 7.409139 7.283444 2.645078 4.952330 4.634898 34 H 2.936747 2.589537 4.465346 2.442848 2.777720 35 H 6.137799 2.691805 4.500752 6.010276 6.337972 36 H 3.746804 5.601664 3.115523 3.330551 4.068681 37 H 2.445986 6.533579 8.117846 5.261507 6.111748 38 H 4.425633 8.115779 9.442072 7.187689 8.107201 39 H 6.779940 9.955527 11.187280 9.467587 10.414209 40 H 7.129245 9.169744 9.041843 9.034074 9.976858 41 H 4.917898 7.102050 6.741474 6.579980 7.511046 42 H 5.279829 6.503945 2.253530 3.356069 3.545598 43 H 4.721276 6.969425 3.798879 2.592533 2.714133 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624843 6.143113 0.000000 10 N 15.695934 14.237753 13.665489 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431143 12 C 1.320421 2.198957 1.342420 7.192994 14.599596 13 C 3.609695 2.430552 1.454119 4.890618 12.329521 14 C 4.486902 2.878175 2.439435 3.775236 11.375942 15 C 4.932075 3.737508 3.277559 3.613910 11.001286 16 C 5.572757 4.240833 4.210734 4.032210 11.152851 17 C 6.167275 5.196784 5.145750 4.821200 11.389207 18 C 6.428417 5.860426 5.507999 5.077970 11.242632 19 C 5.632033 5.313736 4.699830 5.040477 11.474499 20 C 4.718755 4.221955 3.484198 4.549810 11.525538 21 C 5.785696 4.342544 3.762043 2.408835 9.953409 22 C 7.089233 5.399679 5.043876 1.299943 8.874827 23 C 9.190048 7.252022 7.174731 2.307193 7.768310 24 C 9.305657 7.567483 7.248439 1.377413 6.864475 25 C 10.635560 8.980049 8.574768 2.458903 5.389583 26 C 11.809491 10.034787 9.735404 3.740015 4.831800 27 C 13.046294 11.337763 10.970962 4.878486 3.509017 28 C 13.225430 11.689850 11.177901 5.072497 2.596077 29 C 12.197631 10.807786 10.191619 4.225047 3.510715 30 C 10.868230 9.433799 8.851370 2.839465 4.834405 31 C 14.588760 13.099156 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196227 33 H 2.150754 3.226493 2.129907 7.328671 14.507677 34 H 5.889634 4.234799 4.478537 4.133288 11.245712 35 H 7.476196 6.945000 6.585422 5.462182 10.934944 36 H 6.035501 4.889721 4.040665 2.560896 9.709128 37 H 10.047584 8.027830 8.066936 3.350035 7.731952 38 H 11.843733 9.940943 9.778411 4.093742 5.635768 39 H 13.956265 12.175587 11.874115 5.844509 3.486047 40 H 12.523174 11.289851 10.572936 4.860290 3.488925 41 H 10.092452 8.809182 8.125909 2.464083 5.654172 42 H 3.931476 3.305228 2.068794 4.940717 12.119321 43 H 4.148919 2.782557 2.084950 5.094643 12.401774 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617666 1.516418 0.000000 15 C 4.669379 4.121847 2.677888 1.554084 0.000000 16 C 5.076647 5.054655 3.893785 2.587352 1.485036 17 C 5.804662 5.750646 4.986980 3.821154 2.457552 18 C 6.367276 5.878463 5.296791 4.361677 2.818459 19 C 5.790368 4.924656 4.472742 3.852775 2.412783 20 C 4.842346 3.857263 3.148130 2.661752 1.475208 21 C 5.490170 4.794193 2.596801 1.472554 1.574315 22 C 6.620572 6.175855 3.877935 2.617416 2.674256 23 C 8.505920 8.401521 6.079234 4.784841 4.870480 24 C 8.805466 8.377699 6.027457 4.829450 4.733788 25 C 10.207314 9.648562 7.302170 6.183552 5.979423 26 C 11.287302 10.867333 8.478205 7.327594 7.201187 27 C 12.581955 12.060357 9.681338 8.578759 8.381056 28 C 12.897486 12.167668 9.859687 8.845015 8.525964 29 C 11.973638 11.100826 8.876567 7.932147 7.531746 30 C 10.607206 9.795979 7.550115 6.561637 6.195921 31 C 14.298457 13.507454 11.221009 10.243214 9.889704 32 H 1.080210 3.134448 4.462126 4.884481 5.443158 33 H 3.150011 1.080287 2.876186 4.058924 4.419178 34 H 5.158952 5.481562 4.171696 2.768380 2.226661 35 H 7.438303 6.928333 6.317246 5.342629 3.791066 36 H 5.962894 4.893756 2.760789 2.185908 2.209894 37 H 9.275911 9.324067 7.023688 5.725013 5.841735 38 H 11.208076 10.977466 8.574745 7.378829 7.371379 39 H 13.433036 12.999602 10.596337 9.473771 9.322405 40 H 12.409218 11.385422 9.264905 8.416919 7.934610 41 H 9.933491 8.985723 6.839083 5.935693 5.484839 42 H 4.143983 2.665994 1.087397 2.175500 2.896549 43 H 3.893547 3.176325 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359983 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726962 4.044955 3.616471 2.649924 22 C 3.095915 4.133873 4.643439 4.573461 3.880562 23 C 4.720566 5.567117 6.300258 6.604454 6.139451 24 C 4.841459 5.576972 5.999946 6.180783 5.785547 25 C 6.105067 6.668337 6.902510 7.107743 6.857854 26 C 7.184208 7.737118 8.085388 8.398118 8.165708 27 C 8.393857 8.844635 9.059895 9.373611 9.231184 28 C 8.669926 9.021865 9.011165 9.236486 9.178261 29 C 7.809818 8.134488 7.976037 8.089110 8.044965 30 C 6.494088 6.916447 6.853564 6.941273 6.801731 31 C 10.038479 10.319843 10.226152 10.455892 10.464148 32 H 5.612704 6.269256 6.959896 6.533135 5.690497 33 H 5.522165 6.127721 6.006414 4.885298 3.868615 34 H 1.082889 2.109503 3.402440 3.828515 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478941 4.381289 4.359027 3.684827 2.728057 37 H 5.538025 6.326395 7.149647 7.561299 7.141939 38 H 7.236478 7.864361 8.396475 8.771430 8.475795 39 H 9.260482 9.713351 10.000834 10.371265 10.228817 40 H 8.305095 8.541687 8.202153 8.234297 8.265151 41 H 5.936152 6.332393 6.118608 6.072578 5.934865 42 H 4.305815 5.242900 5.254460 4.231885 2.933985 43 H 4.676035 5.872255 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097033 4.721657 3.024830 2.507392 1.400824 27 C 7.281678 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209431 4.268415 2.793507 29 C 6.486409 5.516679 4.953248 3.764001 2.421446 30 C 5.125058 4.130578 3.771790 2.484877 1.400292 31 C 8.829908 7.726985 6.623697 5.706799 4.231903 32 H 6.320221 7.339355 9.052711 9.475913 10.908692 33 H 4.999399 6.450237 8.783477 8.595307 9.769728 34 H 2.968771 3.076152 4.279151 4.701673 6.052661 35 H 4.842936 5.244581 6.654015 6.264961 6.981852 36 H 1.085542 2.129429 4.483872 3.906919 4.937877 37 H 4.931126 3.482383 1.080023 2.211394 2.944256 38 H 6.291928 4.839896 2.725376 2.734146 2.161375 39 H 8.227243 6.869128 5.071575 4.655328 3.406622 40 H 6.949365 6.155327 5.896411 4.634549 3.406265 41 H 4.466920 3.730114 4.035691 2.673466 2.145541 42 H 2.752525 4.145139 6.480888 6.199319 7.341431 43 H 3.077339 4.102063 6.081192 6.113107 7.381802 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249436 13.639026 12.769219 11.391953 33 H 11.047013 12.169965 12.157111 11.016443 9.767265 34 H 6.985964 8.266533 8.714482 7.997218 6.665129 35 H 8.114396 8.972877 8.842791 7.825088 6.828469 36 H 6.256491 7.319963 7.303549 6.217664 4.927891 37 H 2.914792 4.248419 5.283670 5.309347 4.310935 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873379 3.395354 2.149167 1.083494 42 H 8.599617 9.713048 9.737731 8.653312 7.387268 43 H 8.470750 9.682904 9.934988 9.031897 7.721386 31 32 33 34 35 31 C 0.000000 32 H 15.054178 0.000000 33 H 13.448188 4.165531 0.000000 34 H 10.112846 5.561692 6.092753 0.000000 35 H 9.972593 8.003772 6.997610 4.185577 0.000000 36 H 8.622637 6.889622 4.865448 3.979352 5.083132 37 H 6.626402 9.743005 9.761302 4.968420 7.445115 38 H 4.587856 11.772495 11.255803 6.877759 8.490653 39 H 2.672165 14.060655 13.148277 9.052575 9.897725 40 H 2.673248 13.250265 11.202924 8.612485 7.985655 41 H 4.602988 10.766428 8.885860 6.258050 6.131390 42 H 11.045234 5.193494 2.568673 4.792614 6.215875 43 H 11.294526 4.798113 3.534787 4.763699 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557606 0.000000 38 H 6.605899 2.255509 0.000000 39 H 8.319484 4.703006 2.462461 0.000000 40 H 6.540992 6.331137 4.957396 4.298186 0.000000 41 H 4.124325 4.781609 4.293615 4.957497 2.485961 42 H 2.492208 7.489583 8.827437 10.680025 8.921701 43 H 3.227051 6.963878 8.499315 10.550158 9.473379 41 42 43 41 H 0.000000 42 H 6.571573 0.000000 43 H 7.097917 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7051474086 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000035 -0.000021 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1287. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2101 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1287. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2254 2134. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001492 -0.000000516 -0.000000077 2 9 -0.000000381 -0.000001909 0.000000475 3 9 -0.000001470 0.000001417 -0.000000202 4 8 0.000001081 0.000000765 -0.000000301 5 1 0.000001161 0.000000988 -0.000000217 6 7 -0.000000623 0.000002443 -0.000000320 7 7 0.000000553 0.000001634 -0.000000382 8 7 0.000000001 0.000002156 -0.000000196 9 7 0.000000206 -0.000000089 0.000000230 10 7 -0.000000180 -0.000002258 0.000000519 11 6 0.000000359 0.000002234 -0.000000501 12 6 -0.000000866 0.000002623 -0.000000645 13 6 0.000000007 0.000002011 -0.000000360 14 6 0.000000201 0.000000731 -0.000000282 15 6 -0.000000399 0.000000277 0.000000301 16 6 -0.000000325 -0.000000596 0.000000068 17 6 -0.000001027 -0.000001205 0.000000164 18 6 -0.000001660 -0.000000682 0.000000409 19 6 -0.000002349 -0.000000608 0.000000390 20 6 -0.000001699 0.000000804 -0.000000003 21 6 -0.000000090 0.000000745 -0.000000347 22 6 0.000000387 -0.000000098 -0.000000032 23 6 0.000001540 -0.000000942 -0.000000047 24 6 0.000000918 -0.000000727 0.000000012 25 6 0.000000637 -0.000001101 0.000000044 26 6 0.000001228 -0.000001580 0.000000196 27 6 0.000001074 -0.000001942 0.000000218 28 6 0.000000213 -0.000001616 0.000000369 29 6 -0.000000472 -0.000001205 0.000000202 30 6 -0.000000245 -0.000000822 0.000000241 31 6 -0.000000070 -0.000002041 0.000000159 32 1 0.000000627 0.000001850 -0.000000279 33 1 -0.000001339 0.000002851 -0.000000308 34 1 0.000000471 -0.000000809 0.000000084 35 1 -0.000002137 -0.000001728 0.000000447 36 1 -0.000000535 0.000001050 -0.000000039 37 1 0.000002202 -0.000001325 -0.000000029 38 1 0.000001964 -0.000001637 0.000000109 39 1 0.000001609 -0.000002213 0.000000231 40 1 -0.000001166 -0.000001095 0.000000290 41 1 -0.000000793 -0.000000542 0.000000164 42 1 -0.000000656 0.000002279 -0.000000302 43 1 0.000000552 0.000002427 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002851 RMS 0.000001097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000074 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= 6.37D-12 DEPred=-9.05D-12 R=-7.04D-01 Trust test=-7.04D-01 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00074 0.00228 0.00379 0.01044 0.01137 Eigenvalues --- 0.01327 0.01576 0.01606 0.01701 0.01801 Eigenvalues --- 0.01849 0.01897 0.01973 0.02062 0.02093 Eigenvalues --- 0.02118 0.02146 0.02155 0.02189 0.02199 Eigenvalues --- 0.02209 0.02224 0.02272 0.02411 0.02436 Eigenvalues --- 0.02509 0.02569 0.02609 0.02623 0.02767 Eigenvalues --- 0.03301 0.03462 0.04759 0.05418 0.05803 Eigenvalues --- 0.05901 0.06095 0.06576 0.07366 0.07593 Eigenvalues --- 0.08307 0.09157 0.09554 0.10568 0.12437 Eigenvalues --- 0.13129 0.14364 0.15819 0.15891 0.15998 Eigenvalues --- 0.16002 0.16009 0.16014 0.16117 0.16146 Eigenvalues --- 0.16732 0.17271 0.17882 0.20768 0.21621 Eigenvalues --- 0.22002 0.22222 0.22898 0.23342 0.23836 Eigenvalues --- 0.24036 0.24334 0.24496 0.24645 0.24986 Eigenvalues --- 0.25136 0.25649 0.26108 0.26986 0.28660 Eigenvalues --- 0.29695 0.30076 0.31001 0.31810 0.33071 Eigenvalues --- 0.33311 0.33634 0.34394 0.34746 0.35010 Eigenvalues --- 0.35156 0.35263 0.35290 0.35411 0.35424 Eigenvalues --- 0.35460 0.35587 0.35663 0.35793 0.35931 Eigenvalues --- 0.36060 0.36432 0.37883 0.40764 0.42475 Eigenvalues --- 0.42544 0.44252 0.45802 0.46255 0.46494 Eigenvalues --- 0.46939 0.47884 0.48431 0.49157 0.50153 Eigenvalues --- 0.51085 0.51277 0.52107 0.53114 0.54499 Eigenvalues --- 0.55113 0.55624 0.57181 0.59142 0.61347 Eigenvalues --- 0.65013 0.68414 1.30275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-6.65923215D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26088 0.73912 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 -0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 -0.00000 0.00000 2.18770 R16 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 0.00000 -0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 0.00000 0.00000 0.00000 0.00000 2.86561 R19 2.05488 0.00000 0.00000 -0.00000 0.00000 2.05488 R20 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 -0.00000 0.00000 -0.00000 2.93679 R22 2.78272 0.00000 0.00000 0.00000 0.00000 2.78272 R23 2.80631 0.00000 0.00000 -0.00000 0.00000 2.80631 R24 2.78774 0.00000 0.00000 0.00000 0.00000 2.78774 R25 2.97502 -0.00000 0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 0.00000 -0.00000 0.00000 0.00000 2.54363 R27 2.04636 0.00000 0.00000 -0.00000 0.00000 2.04636 R28 2.75239 -0.00000 0.00000 -0.00000 0.00000 2.75239 R29 2.53602 -0.00000 -0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 -0.00000 -0.00000 0.00000 -0.00000 2.05640 R31 2.51117 -0.00000 -0.00000 -0.00000 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0.00000 3.08419 D55 -2.44747 0.00000 0.00000 -0.00000 0.00000 -2.44747 D56 0.53713 0.00000 0.00000 -0.00000 0.00000 0.53713 D57 1.27250 0.00000 0.00000 -0.00000 0.00000 1.27250 D58 -2.02610 0.00000 0.00000 -0.00000 0.00000 -2.02609 D59 -0.19294 -0.00000 0.00000 -0.00000 0.00000 -0.19294 D60 -2.54970 0.00000 0.00000 -0.00000 0.00000 -2.54970 D61 2.32719 -0.00000 -0.00000 0.00000 -0.00000 2.32719 D62 -0.02958 -0.00000 -0.00000 0.00000 -0.00000 -0.02958 D63 3.13768 0.00000 0.00000 -0.00000 0.00000 3.13768 D64 -0.20526 -0.00000 0.00000 -0.00000 0.00000 -0.20526 D65 -0.01857 0.00000 0.00000 -0.00000 0.00000 -0.01857 D66 2.92167 -0.00000 0.00000 -0.00000 0.00000 2.92167 D67 -2.82308 0.00000 0.00000 0.00000 0.00000 -2.82308 D68 0.53505 -0.00000 0.00000 0.00000 0.00000 0.53505 D69 0.51554 0.00000 0.00000 -0.00000 0.00000 0.51554 D70 -2.40952 0.00000 0.00000 0.00000 0.00000 -2.40952 D71 -0.28159 0.00000 -0.00000 0.00000 -0.00000 -0.28159 D72 2.62697 0.00000 -0.00000 -0.00000 -0.00000 2.62697 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0.00000 0.00000 0.00000 0.00747 D92 -3.12402 0.00000 0.00000 0.00000 0.00000 -3.12401 D93 3.13493 0.00000 0.00000 -0.00000 -0.00000 3.13493 D94 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14054 D99 3.12777 -0.00000 -0.00000 0.00000 -0.00000 3.12777 D100 -0.00892 -0.00000 -0.00000 -0.00000 -0.00000 -0.00893 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 -0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 -0.00000 -0.00000 -0.00000 3.13538 D104 -0.00335 -0.00000 -0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 -0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 -0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D111 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.614140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584615 5.330265 7.265206 2 9 0 -1.125414 7.963663 3.821193 3 9 0 3.877715 9.621055 3.833795 4 8 0 3.100386 5.639146 4.899516 5 1 0 3.273680 5.388919 3.970155 6 7 0 5.295558 7.402829 0.961024 7 7 0 4.412886 6.002090 2.487239 8 7 0 4.967169 7.072495 3.096496 9 7 0 2.037911 7.548862 8.475191 10 7 0 -0.336786 9.378605 15.477752 11 6 0 4.632040 6.248124 1.207814 12 6 0 5.484372 7.896145 2.171189 13 6 0 4.926705 7.188457 4.545419 14 6 0 3.519859 6.944323 5.056014 15 6 0 2.407636 8.020047 4.911253 16 6 0 1.048159 7.531980 4.566371 17 6 0 0.103983 8.391344 4.139967 18 6 0 0.340276 9.823160 4.264322 19 6 0 1.629388 10.191007 4.202182 20 6 0 2.656462 9.360466 4.347689 21 6 0 3.044765 7.597289 6.287411 22 6 0 2.261838 6.935270 7.351263 23 6 0 0.958160 5.544116 8.847033 24 6 0 1.299523 6.773130 9.341384 25 6 0 0.947519 7.316333 10.666806 26 6 0 0.338397 6.517507 11.643102 27 6 0 0.004377 7.043560 12.880758 28 6 0 0.282828 8.386616 13.160069 29 6 0 0.896355 9.193150 12.195971 30 6 0 1.224968 8.657229 10.959787 31 6 0 -0.060400 8.936571 14.444098 32 1 0 4.301046 5.570781 0.434185 33 1 0 5.970533 8.826991 2.424552 34 1 0 0.817719 6.479350 4.673690 35 1 0 -0.478039 10.458573 4.597172 36 1 0 3.667889 8.390616 6.688350 37 1 0 0.377283 4.763387 9.315535 38 1 0 0.129680 5.472133 11.442438 39 1 0 -0.466075 6.422486 13.634610 40 1 0 1.110292 10.232234 12.419994 41 1 0 1.700172 9.271576 10.204327 42 1 0 5.298539 8.173783 4.816167 43 1 0 5.571032 6.420335 4.982511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112755 0.000000 3 F 5.953467 5.270522 0.000000 4 O 2.826564 4.942018 4.194711 0.000000 5 H 3.703207 5.099365 4.277199 0.977934 0.000000 6 N 7.603245 7.051523 3.896617 4.841598 4.147131 7 N 5.592802 6.024945 3.898273 2.770101 1.967945 8 N 5.644039 6.199913 2.868044 2.964835 2.542757 9 N 2.567434 5.642551 5.405684 4.190623 5.146633 10 N 9.355573 11.768575 12.385577 11.734427 12.703458 11 C 6.842606 6.551420 4.340674 4.042954 3.195920 12 C 6.909476 6.812954 2.884601 4.268629 3.796000 13 C 4.692514 6.144395 2.743050 2.420989 2.510330 14 C 3.351251 4.913491 2.964250 1.379832 1.912846 15 C 3.667886 3.697818 2.425958 2.479663 2.925497 16 C 3.524066 2.337960 3.592672 2.811662 3.146606 17 C 4.618398 1.340129 3.980827 4.138833 4.369253 18 C 5.544348 2.408805 3.569267 5.052489 5.324836 19 C 5.745515 3.563025 2.348516 4.834206 5.081101 20 C 5.089527 4.065813 1.350353 3.788113 4.036914 21 C 2.868366 4.858689 3.287805 2.400764 3.209202 22 C 1.744156 4.999246 4.711378 2.897269 3.853170 23 C 1.714746 5.954373 7.090684 4.492333 5.400894 24 C 2.544337 6.145746 6.715004 4.925365 5.887566 25 C 3.990143 7.181818 7.783819 6.380395 7.346502 26 C 4.704102 8.088039 9.118337 7.340032 8.292389 27 C 6.080046 9.175987 10.173189 8.675130 9.634575 28 C 6.766487 9.453922 10.071069 9.150080 10.118592 29 C 6.301430 8.702649 8.888059 8.409932 9.369519 30 C 4.984773 7.547506 7.664580 7.025162 7.983359 31 C 8.200488 10.720397 11.338245 10.581239 11.550126 32 H 7.355249 6.829654 5.304836 4.624439 3.686684 33 H 7.409137 7.283434 2.645070 4.952327 4.634895 34 H 2.936746 2.589537 4.465345 2.442848 2.777723 35 H 6.137792 2.691805 4.500753 6.010276 6.337976 36 H 3.746805 5.601663 3.115524 3.330551 4.068682 37 H 2.445986 6.533579 8.117847 5.261509 6.111750 38 H 4.425633 8.115809 9.442074 7.187685 8.107199 39 H 6.779940 9.955557 11.187284 9.467584 10.414208 40 H 7.129244 9.169742 9.041846 9.034076 9.976860 41 H 4.917898 7.102040 6.741476 6.579982 7.511049 42 H 5.279831 6.503944 2.253529 3.356070 3.545597 43 H 4.721279 6.969427 3.798879 2.592535 2.714132 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624845 6.143112 0.000000 10 N 15.695935 14.237754 13.665488 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825356 15.431146 12 C 1.320421 2.198957 1.342420 7.192992 14.599595 13 C 3.609695 2.430551 1.454119 4.890616 12.329517 14 C 4.486901 2.878177 2.439435 3.775236 11.375942 15 C 4.932075 3.737516 3.277561 3.613913 11.001292 16 C 5.572756 4.240842 4.210736 4.032216 11.152862 17 C 6.167276 5.196796 5.145753 4.821206 11.389220 18 C 6.428421 5.860439 5.508004 5.077973 11.242644 19 C 5.632038 5.313748 4.699834 5.040479 11.474507 20 C 4.718757 4.221965 3.484201 4.549812 11.525544 21 C 5.785696 4.342547 3.762044 2.408834 9.953409 22 C 7.089233 5.399682 5.043876 1.299943 8.874827 23 C 9.190048 7.252024 7.174731 2.307193 7.768309 24 C 9.305657 7.567485 7.248439 1.377413 6.864475 25 C 10.635560 8.980051 8.574767 2.458903 5.389583 26 C 11.809489 10.034787 9.735400 3.740014 4.831800 27 C 13.046292 11.337762 10.970958 4.878485 3.509017 28 C 13.225430 11.689852 11.177900 5.072497 2.596077 29 C 12.197633 10.807790 10.191621 4.225048 3.510715 30 C 10.868232 9.433803 8.851372 2.839466 4.834405 31 C 14.588760 13.099158 12.550669 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584426 16.196231 33 H 2.150754 3.226493 2.129907 7.328667 14.507673 34 H 5.889630 4.234805 4.478537 4.133295 11.245724 35 H 7.476200 6.945013 6.585426 5.462185 10.934958 36 H 6.035502 4.889724 4.040666 2.560894 9.709126 37 H 10.047583 8.027833 8.066937 3.350035 7.731950 38 H 11.843729 9.940940 9.778404 4.093740 5.635768 39 H 13.956263 12.175585 11.874110 5.844508 3.486047 40 H 12.523178 11.289857 10.572940 4.860291 3.488925 41 H 10.092456 8.809188 8.125914 2.464086 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119318 43 H 4.148920 2.782554 2.084949 5.094638 12.401765 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065745 3.617664 1.516418 0.000000 15 C 4.669384 4.121845 2.677888 1.554084 0.000000 16 C 5.076652 5.054651 3.893785 2.587352 1.485036 17 C 5.804672 5.750643 4.986981 3.821155 2.457552 18 C 6.367288 5.878461 5.296791 4.361677 2.818459 19 C 5.790379 4.924655 4.472742 3.852774 2.412783 20 C 4.842354 3.857261 3.148130 2.661752 1.475209 21 C 5.490172 4.794191 2.596801 1.472554 1.574315 22 C 6.620574 6.175854 3.877935 2.617416 2.674256 23 C 8.505921 8.401519 6.079234 4.784841 4.870481 24 C 8.805467 8.377697 6.027455 4.829450 4.733791 25 C 10.207316 9.648561 7.302168 6.183552 5.979427 26 C 11.287302 10.867329 8.478198 7.327592 7.201192 27 C 12.581956 12.060353 9.681332 8.578758 8.381062 28 C 12.897488 12.167666 9.859684 8.845014 8.525969 29 C 11.973642 11.100827 8.876567 7.932148 7.531749 30 C 10.607209 9.795979 7.550116 6.561638 6.195923 31 C 14.298460 13.507452 11.221005 10.243213 9.889709 32 H 1.080210 3.134448 4.462126 4.884483 5.443165 33 H 3.150011 1.080287 2.876187 4.058921 4.419171 34 H 5.158954 5.481557 4.171696 2.768380 2.226661 35 H 7.438316 6.928331 6.317246 5.342629 3.791066 36 H 5.962896 4.893756 2.760789 2.185908 2.209894 37 H 9.275912 9.324066 7.023689 5.725014 5.841735 38 H 11.208074 10.977459 8.574735 7.378825 7.371385 39 H 13.433035 12.999596 10.596328 9.473769 9.322413 40 H 12.409223 11.385424 9.264908 8.416922 7.934612 41 H 9.933496 8.985726 6.839088 5.935696 5.484839 42 H 4.143983 2.665994 1.087397 2.175500 2.896548 43 H 3.893545 3.176327 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636794 3.726961 4.044953 3.616469 2.649923 22 C 3.095917 4.133874 4.643438 4.573459 3.880562 23 C 4.720569 5.567118 6.300257 6.604452 6.139451 24 C 4.841465 5.576977 5.999950 6.180784 5.785549 25 C 6.105075 6.668345 6.902516 7.107747 6.857857 26 C 7.184222 7.737135 8.085403 8.398128 8.165715 27 C 8.393871 8.844653 9.059911 9.373621 9.231191 28 C 8.669935 9.021876 9.011175 9.236493 9.178266 29 C 7.809822 8.134491 7.976038 8.089111 8.044967 30 C 6.494090 6.916448 6.853563 6.941272 6.801732 31 C 10.038489 10.319855 10.226163 10.455900 10.464153 32 H 5.612713 6.269270 6.959912 6.533150 5.690508 33 H 5.522157 6.127712 6.006405 4.885290 3.868607 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478942 4.381288 4.359025 3.684824 2.728056 37 H 5.538026 6.326395 7.149645 7.561297 7.141938 38 H 7.236495 7.864384 8.396495 8.771443 8.475802 39 H 9.260499 9.713374 10.000855 10.371279 10.228826 40 H 8.305096 8.541685 8.202149 8.234294 8.265152 41 H 5.936148 6.332384 6.118596 6.072570 5.934863 42 H 4.305815 5.242899 5.254459 4.231884 2.933984 43 H 4.676036 5.872256 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097032 4.721656 3.024831 2.507392 1.400824 27 C 7.281677 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486410 5.516680 4.953247 3.764001 2.421446 30 C 5.125059 4.130579 3.771789 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320224 7.339358 9.052713 9.475915 10.908695 33 H 4.999396 6.450234 8.783475 8.595304 9.769725 34 H 2.968773 3.076156 4.279156 4.701681 6.052671 35 H 4.842934 5.244579 6.654012 6.264963 6.981858 36 H 1.085542 2.129428 4.483872 3.906918 4.937875 37 H 4.931126 3.482383 1.080023 2.211394 2.944255 38 H 6.291925 4.839894 2.725378 2.734146 2.161375 39 H 8.227242 6.869127 5.071575 4.655328 3.406622 40 H 6.949367 6.155328 5.896410 4.634549 3.406265 41 H 4.466923 3.730116 4.035689 2.673466 2.145541 42 H 2.752525 4.145139 6.480889 6.199318 7.341428 43 H 3.077338 4.102062 6.081191 6.113103 7.381795 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926387 13.249439 13.639030 12.769224 11.391958 33 H 11.047006 12.169959 12.157107 11.016442 9.767264 34 H 6.985979 8.266548 8.714493 7.997224 6.665134 35 H 8.114413 8.972895 8.842801 7.825088 6.828466 36 H 6.256487 7.319960 7.303547 6.217665 4.927892 37 H 2.914794 4.248420 5.283669 5.309345 4.310933 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599610 9.713042 9.737728 8.653313 7.387270 43 H 8.470738 9.682891 9.934980 9.031894 7.721386 31 32 33 34 35 31 C 0.000000 32 H 15.054183 0.000000 33 H 13.448184 4.165531 0.000000 34 H 10.112857 5.561697 6.092744 0.000000 35 H 9.972606 8.003789 6.997602 4.185578 0.000000 36 H 8.622635 6.889625 4.865446 3.979354 5.083128 37 H 6.626401 9.743006 9.761300 4.968424 7.445111 38 H 4.587856 11.772495 11.255794 6.877778 8.490676 39 H 2.672165 14.060657 13.148269 9.052593 9.897749 40 H 2.673248 13.250271 11.202925 8.612488 7.985648 41 H 4.602988 10.766434 8.885862 6.258049 6.131375 42 H 11.045230 5.193494 2.568673 4.792613 6.215873 43 H 11.294517 4.798111 3.534791 4.763700 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557606 0.000000 38 H 6.605893 2.255514 0.000000 39 H 8.319479 4.703007 2.462462 0.000000 40 H 6.540994 6.331134 4.957396 4.298186 0.000000 41 H 4.124330 4.781606 4.293615 4.957497 2.485961 42 H 2.492208 7.489584 8.827427 10.680016 8.921705 43 H 3.227049 6.963879 8.499297 10.550142 9.473381 41 42 43 41 H 0.000000 42 H 6.571579 0.000000 43 H 7.097922 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256888 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7047722235 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000024 0.000016 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1957 69. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2863 573. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001609 -0.000000447 -0.000000073 2 9 -0.000000586 -0.000001947 0.000000432 3 9 -0.000001751 0.000001399 -0.000000103 4 8 0.000001178 0.000000780 -0.000000402 5 1 0.000001099 0.000000978 -0.000000130 6 7 -0.000000529 0.000002543 -0.000000391 7 7 0.000000482 0.000001862 -0.000000319 8 7 0.000000014 0.000002099 -0.000000359 9 7 0.000000168 -0.000000103 -0.000000003 10 7 -0.000000229 -0.000002229 0.000000490 11 6 0.000000227 0.000002119 -0.000000400 12 6 -0.000000783 0.000002510 -0.000000417 13 6 0.000000047 0.000002048 -0.000000368 14 6 0.000000073 0.000000748 -0.000000185 15 6 -0.000000500 0.000000578 0.000000098 16 6 -0.000000122 -0.000000593 0.000000169 17 6 -0.000000871 -0.000001460 0.000000285 18 6 -0.000001871 -0.000000726 0.000000341 19 6 -0.000001928 -0.000000333 0.000000311 20 6 -0.000001558 0.000000424 0.000000042 21 6 -0.000000080 0.000000708 -0.000000316 22 6 0.000000458 -0.000000045 -0.000000021 23 6 0.000001581 -0.000000991 -0.000000056 24 6 0.000000874 -0.000000704 0.000000091 25 6 0.000000643 -0.000001079 0.000000063 26 6 0.000001210 -0.000001567 0.000000183 27 6 0.000001015 -0.000001904 0.000000198 28 6 0.000000179 -0.000001606 0.000000386 29 6 -0.000000440 -0.000001220 0.000000238 30 6 -0.000000201 -0.000000857 0.000000237 31 6 -0.000000011 -0.000002082 0.000000170 32 1 0.000000572 0.000001857 -0.000000339 33 1 -0.000001309 0.000002815 -0.000000329 34 1 0.000000462 -0.000000687 0.000000083 35 1 -0.000002223 -0.000001659 0.000000466 36 1 -0.000000582 0.000000963 -0.000000065 37 1 0.000002191 -0.000001353 0.000000002 38 1 0.000001922 -0.000001638 0.000000087 39 1 0.000001556 -0.000002196 0.000000208 40 1 -0.000001130 -0.000001107 0.000000306 41 1 -0.000000737 -0.000000559 0.000000178 42 1 -0.000000673 0.000002216 -0.000000313 43 1 0.000000553 0.000002444 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002815 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 0.000000174 RMS 0.000000049 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 99 DE= 3.18D-11 DEPred=-1.61D-11 R=-1.97D+00 Trust test=-1.97D+00 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00159 0.00237 0.00272 0.01053 0.01106 Eigenvalues --- 0.01320 0.01585 0.01602 0.01689 0.01800 Eigenvalues --- 0.01845 0.01893 0.01972 0.02055 0.02093 Eigenvalues --- 0.02116 0.02147 0.02156 0.02190 0.02199 Eigenvalues --- 0.02208 0.02223 0.02275 0.02403 0.02438 Eigenvalues --- 0.02508 0.02567 0.02592 0.02621 0.02771 Eigenvalues --- 0.03303 0.03429 0.04758 0.05376 0.05811 Eigenvalues --- 0.05929 0.05986 0.06535 0.07337 0.07540 Eigenvalues --- 0.08292 0.09087 0.09414 0.10186 0.12405 Eigenvalues --- 0.13138 0.14130 0.15804 0.15879 0.15995 Eigenvalues --- 0.16005 0.16008 0.16015 0.16105 0.16143 Eigenvalues --- 0.16653 0.16996 0.17882 0.20788 0.21494 Eigenvalues --- 0.21998 0.22223 0.22869 0.23196 0.23834 Eigenvalues --- 0.23850 0.24347 0.24442 0.24617 0.24975 Eigenvalues --- 0.25100 0.25471 0.26060 0.26980 0.28634 Eigenvalues --- 0.29683 0.30095 0.31015 0.31748 0.33076 Eigenvalues --- 0.33281 0.33614 0.34361 0.34761 0.35032 Eigenvalues --- 0.35153 0.35273 0.35284 0.35409 0.35424 Eigenvalues --- 0.35459 0.35575 0.35671 0.35768 0.35940 Eigenvalues --- 0.36086 0.36388 0.37895 0.40285 0.42414 Eigenvalues --- 0.42525 0.43955 0.45800 0.46072 0.46394 Eigenvalues --- 0.46974 0.47855 0.48387 0.48988 0.49817 Eigenvalues --- 0.51034 0.51194 0.52165 0.53079 0.54176 Eigenvalues --- 0.55094 0.55615 0.57252 0.59209 0.61188 Eigenvalues --- 0.64900 0.68188 1.30184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.72381362D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50006 0.49994 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000809 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 0.00000 0.00000 2.74789 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-0.00000 -0.00131 D109 0.00089 -0.00000 -0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.834596D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584620 5.330262 7.265207 2 9 0 -1.125417 7.963657 3.821200 3 9 0 3.877709 9.621056 3.833789 4 8 0 3.100389 5.639146 4.899515 5 1 0 3.273684 5.388919 3.970154 6 7 0 5.295558 7.402831 0.961023 7 7 0 4.412888 6.002091 2.487239 8 7 0 4.967170 7.072498 3.096495 9 7 0 2.037913 7.548862 8.475191 10 7 0 -0.336788 9.378608 15.477749 11 6 0 4.632042 6.248125 1.207814 12 6 0 5.484372 7.896147 2.171188 13 6 0 4.926705 7.188460 4.545418 14 6 0 3.519860 6.944324 5.056013 15 6 0 2.407636 8.020046 4.911254 16 6 0 1.048158 7.531977 4.566374 17 6 0 0.103980 8.391340 4.139971 18 6 0 0.340272 9.823156 4.264327 19 6 0 1.629382 10.191004 4.202184 20 6 0 2.656458 9.360465 4.347688 21 6 0 3.044766 7.597289 6.287410 22 6 0 2.261840 6.935269 7.351263 23 6 0 0.958164 5.544114 8.847034 24 6 0 1.299525 6.773129 9.341384 25 6 0 0.947519 7.316333 10.666806 26 6 0 0.338384 6.517512 11.643097 27 6 0 0.004364 7.043565 12.880753 28 6 0 0.282828 8.386618 13.160068 29 6 0 0.896368 9.193147 12.195974 30 6 0 1.224982 8.657225 10.959791 31 6 0 -0.060401 8.936573 14.444096 32 1 0 4.301049 5.570781 0.434185 33 1 0 5.970532 8.826994 2.424549 34 1 0 0.817720 6.479347 4.673693 35 1 0 -0.478045 10.458568 4.597178 36 1 0 3.667889 8.390616 6.688349 37 1 0 0.377289 4.763384 9.315536 38 1 0 0.129656 5.472140 11.442429 39 1 0 -0.466099 6.422495 13.634601 40 1 0 1.110314 10.232228 12.420001 41 1 0 1.700195 9.271569 10.204334 42 1 0 5.298536 8.173788 4.816165 43 1 0 5.571035 6.420341 4.982511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112754 0.000000 3 F 5.953469 5.270521 0.000000 4 O 2.826565 4.942019 4.194711 0.000000 5 H 3.703208 5.099367 4.277198 0.977934 0.000000 6 N 7.603246 7.051529 3.896615 4.841598 4.147130 7 N 5.592802 6.024949 3.898271 2.770101 1.967944 8 N 5.644040 6.199917 2.868044 2.964835 2.542757 9 N 2.567434 5.642547 5.405687 4.190624 5.146634 10 N 9.355574 11.768567 12.385579 11.734428 12.703459 11 C 6.842607 6.551424 4.340671 4.042953 3.195919 12 C 6.909477 6.812958 2.884600 4.268629 3.796000 13 C 4.692514 6.144396 2.743051 2.420989 2.510330 14 C 3.351251 4.913492 2.964251 1.379832 1.912845 15 C 3.667886 3.697818 2.425959 2.479664 2.925498 16 C 3.524066 2.337960 3.592671 2.811662 3.146608 17 C 4.618397 1.340128 3.980826 4.138834 4.369255 18 C 5.544347 2.408805 3.569267 5.052490 5.324839 19 C 5.745514 3.563024 2.348516 4.834206 5.081101 20 C 5.089527 4.065813 1.350353 3.788113 4.036914 21 C 2.868366 4.858688 3.287808 2.400765 3.209202 22 C 1.744156 4.999244 4.711380 2.897269 3.853171 23 C 1.714746 5.954369 7.090685 4.492334 5.400896 24 C 2.544337 6.145741 6.715007 4.925366 5.887567 25 C 3.990143 7.181811 7.783821 6.380396 7.346503 26 C 4.704103 8.088024 9.118338 7.340034 8.292392 27 C 6.080046 9.175973 10.173191 8.675133 9.634577 28 C 6.766487 9.453915 10.071071 9.150081 10.118593 29 C 6.301431 8.702649 8.888061 8.409932 9.369519 30 C 4.984774 7.547509 7.664582 7.025162 7.983359 31 C 8.200489 10.720389 11.338246 10.581240 11.550127 32 H 7.355249 6.829659 5.304833 4.624438 3.686682 33 H 7.409138 7.283438 2.645071 4.952327 4.634894 34 H 2.936746 2.589537 4.465344 2.442849 2.777725 35 H 6.137791 2.691805 4.500753 6.010277 6.337978 36 H 3.746804 5.601663 3.115529 3.330551 4.068682 37 H 2.445986 6.533575 8.117849 5.261509 6.111751 38 H 4.425633 8.115787 9.442076 7.187689 8.107202 39 H 6.779940 9.955537 11.187286 9.467587 10.414210 40 H 7.129245 9.169748 9.041849 9.034075 9.976859 41 H 4.917898 7.102051 6.741480 6.579981 7.511048 42 H 5.279831 6.503943 2.253530 3.356070 3.545597 43 H 4.721279 6.969428 3.798880 2.592536 2.714133 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624845 6.143113 0.000000 10 N 15.695935 14.237754 13.665488 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825356 15.431146 12 C 1.320421 2.198957 1.342420 7.192993 14.599595 13 C 3.609695 2.430551 1.454119 4.890616 12.329516 14 C 4.486901 2.878177 2.439436 3.775236 11.375942 15 C 4.932076 3.737516 3.277562 3.613912 11.001290 16 C 5.572759 4.240844 4.210738 4.032214 11.152858 17 C 6.167280 5.196799 5.145756 4.821203 11.389214 18 C 6.428426 5.860442 5.508007 5.077970 11.242637 19 C 5.632041 5.313750 4.699836 5.040476 11.474502 20 C 4.718759 4.221965 3.484203 4.549811 11.525542 21 C 5.785696 4.342547 3.762045 2.408835 9.953408 22 C 7.089234 5.399682 5.043877 1.299943 8.874827 23 C 9.190048 7.252024 7.174732 2.307193 7.768310 24 C 9.305657 7.567485 7.248439 1.377413 6.864475 25 C 10.635560 8.980051 8.574768 2.458903 5.389583 26 C 11.809491 10.034789 9.735403 3.740015 4.831800 27 C 13.046293 11.337764 10.970960 4.878486 3.509017 28 C 13.225430 11.689852 11.177901 5.072497 2.596077 29 C 12.197632 10.807788 10.191619 4.225048 3.510715 30 C 10.868231 9.433802 8.851370 2.839465 4.834405 31 C 14.588760 13.099157 12.550669 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584425 16.196231 33 H 2.150754 3.226493 2.129907 7.328668 14.507674 34 H 5.889633 4.234807 4.478539 4.133294 11.245721 35 H 7.476205 6.945016 6.585430 5.462180 10.934949 36 H 6.035503 4.889724 4.040666 2.560894 9.709126 37 H 10.047584 8.027833 8.066938 3.350035 7.731951 38 H 11.843732 9.940943 9.778410 4.093741 5.635767 39 H 13.956265 12.175587 11.874114 5.844509 3.486047 40 H 12.523176 11.289854 10.572936 4.860290 3.488925 41 H 10.092454 8.809185 8.125910 2.464084 5.654172 42 H 3.931476 3.305228 2.068794 4.940715 12.119317 43 H 4.148920 2.782556 2.084950 5.094637 12.401764 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065745 3.617664 1.516418 0.000000 15 C 4.669385 4.121846 2.677888 1.554084 0.000000 16 C 5.076655 5.054654 3.893786 2.587353 1.485037 17 C 5.804676 5.750647 4.986981 3.821155 2.457553 18 C 6.367292 5.878466 5.296792 4.361677 2.818460 19 C 5.790381 4.924658 4.472742 3.852774 2.412782 20 C 4.842355 3.857263 3.148130 2.661752 1.475209 21 C 5.490172 4.794192 2.596800 1.472554 1.574314 22 C 6.620574 6.175855 3.877935 2.617416 2.674256 23 C 8.505921 8.401520 6.079235 4.784842 4.870480 24 C 8.805468 8.377698 6.027456 4.829451 4.733790 25 C 10.207316 9.648561 7.302168 6.183552 5.979425 26 C 11.287303 10.867332 8.478202 7.327594 7.201189 27 C 12.581957 12.060355 9.681335 8.578759 8.381059 28 C 12.897488 12.167666 9.859684 8.845015 8.525967 29 C 11.973641 11.100826 8.876564 7.932147 7.531749 30 C 10.607209 9.795978 7.550113 6.561637 6.195923 31 C 14.298459 13.507452 11.221005 10.243213 9.889707 32 H 1.080210 3.134448 4.462126 4.884483 5.443166 33 H 3.150011 1.080287 2.876187 4.058922 4.419174 34 H 5.158956 5.481559 4.171696 2.768380 2.226661 35 H 7.438320 6.928336 6.317246 5.342629 3.791066 36 H 5.962896 4.893757 2.760788 2.185908 2.209894 37 H 9.275912 9.324067 7.023689 5.725014 5.841734 38 H 11.208077 10.977464 8.574742 7.378829 7.371382 39 H 13.433037 12.999600 10.596333 9.473771 9.322409 40 H 12.409222 11.385421 9.264902 8.416920 7.934612 41 H 9.933495 8.985723 6.839082 5.935693 5.484841 42 H 4.143983 2.665994 1.087397 2.175499 2.896547 43 H 3.893546 3.176327 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726960 4.044953 3.616468 2.649923 22 C 3.095916 4.133872 4.643436 4.573458 3.880562 23 C 4.720567 5.567115 6.300254 6.604450 6.139450 24 C 4.841462 5.576973 5.999945 6.180781 5.785549 25 C 6.105072 6.668340 6.902510 7.107742 6.857856 26 C 7.184214 7.737123 8.085391 8.398119 8.165711 27 C 8.393864 8.844641 9.059899 9.373613 9.231187 28 C 8.669932 9.021870 9.011168 9.236487 9.178264 29 C 7.809823 8.134492 7.976038 8.089110 8.044968 30 C 6.494092 6.916450 6.853564 6.941272 6.801733 31 C 10.038485 10.319849 10.226156 10.455894 10.464151 32 H 5.612715 6.269273 6.959916 6.533153 5.690509 33 H 5.522160 6.127716 6.006410 4.885294 3.868610 34 H 1.082889 2.109503 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478942 4.381288 4.359025 3.684824 2.728057 37 H 5.538025 6.326392 7.149642 7.561294 7.141938 38 H 7.236485 7.864367 8.396479 8.771431 8.475798 39 H 9.260490 9.713358 10.000839 10.371267 10.228821 40 H 8.305099 8.541690 8.202154 8.234297 8.265153 41 H 5.936155 6.332393 6.118606 6.072576 5.934867 42 H 4.305814 5.242898 5.254458 4.231882 2.933982 43 H 4.676037 5.872257 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097033 4.721657 3.024831 2.507392 1.400824 27 C 7.281677 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209431 4.268415 2.793507 29 C 6.486409 5.516679 4.953248 3.764001 2.421446 30 C 5.125058 4.130578 3.771790 2.484877 1.400292 31 C 8.829908 7.726985 6.623697 5.706799 4.231903 32 H 6.320223 7.339357 9.052713 9.475915 10.908695 33 H 4.999397 6.450235 8.783476 8.595305 9.769726 34 H 2.968773 3.076155 4.279154 4.701679 6.052668 35 H 4.842933 5.244577 6.654009 6.264958 6.981851 36 H 1.085542 2.129428 4.483872 3.906918 4.937875 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291927 4.839896 2.725377 2.734146 2.161375 39 H 8.227243 6.869128 5.071575 4.655328 3.406622 40 H 6.949365 6.155327 5.896411 4.634549 3.406265 41 H 4.466920 3.730115 4.035690 2.673466 2.145541 42 H 2.752524 4.145138 6.480889 6.199317 7.341428 43 H 3.077337 4.102061 6.081192 6.113103 7.381795 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926387 13.249439 13.639029 12.769223 11.391957 33 H 11.047010 12.169962 12.157108 11.016440 9.767262 34 H 6.985973 8.266542 8.714491 7.997225 6.665136 35 H 8.114398 8.972880 8.842793 7.825088 6.828468 36 H 6.256489 7.319961 7.303547 6.217662 4.927889 37 H 2.914793 4.248420 5.283670 5.309347 4.310935 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599614 9.713045 9.737727 8.653309 7.387265 43 H 8.470743 9.682895 9.934980 9.031889 7.721380 31 32 33 34 35 31 C 0.000000 32 H 15.054182 0.000000 33 H 13.448184 4.165531 0.000000 34 H 10.112855 5.561699 6.092747 0.000000 35 H 9.972596 8.003793 6.997606 4.185578 0.000000 36 H 8.622634 6.889625 4.865447 3.979353 5.083128 37 H 6.626402 9.743006 9.761301 4.968422 7.445107 38 H 4.587856 11.772496 11.255800 6.877767 8.490655 39 H 2.672164 14.060657 13.148273 9.052585 9.897729 40 H 2.673248 13.250270 11.202921 8.612492 7.985654 41 H 4.602988 10.766433 8.885858 6.258055 6.131386 42 H 11.045230 5.193494 2.568674 4.792613 6.215872 43 H 11.294516 4.798112 3.534790 4.763701 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605897 2.255511 0.000000 39 H 8.319481 4.703007 2.462461 0.000000 40 H 6.540990 6.331136 4.957396 4.298186 0.000000 41 H 4.124324 4.781608 4.293615 4.957497 2.485961 42 H 2.492207 7.489584 8.827434 10.680021 8.921698 43 H 3.227047 6.963879 8.499308 10.550149 9.473372 41 42 43 41 H 0.000000 42 H 6.571571 0.000000 43 H 7.097911 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256888 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7047635526 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2543. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2048 1249. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2543. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 3293 1788. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001562 -0.000000448 -0.000000102 2 9 -0.000000574 -0.000001972 0.000000409 3 9 -0.000001702 0.000001375 -0.000000084 4 8 0.000001117 0.000000759 -0.000000308 5 1 0.000001111 0.000000958 -0.000000213 6 7 -0.000000528 0.000002543 -0.000000331 7 7 0.000000491 0.000001779 -0.000000337 8 7 -0.000000043 0.000002144 -0.000000372 9 7 0.000000188 -0.000000186 0.000000051 10 7 -0.000000225 -0.000002246 0.000000449 11 6 0.000000263 0.000002096 -0.000000366 12 6 -0.000000777 0.000002534 -0.000000443 13 6 0.000000021 0.000002044 -0.000000361 14 6 0.000000121 0.000000851 -0.000000162 15 6 -0.000000433 0.000000476 0.000000060 16 6 -0.000000198 -0.000000610 0.000000135 17 6 -0.000000950 -0.000001285 0.000000284 18 6 -0.000001763 -0.000000888 0.000000325 19 6 -0.000001955 -0.000000314 0.000000289 20 6 -0.000001640 0.000000558 0.000000037 21 6 -0.000000028 0.000000673 -0.000000214 22 6 0.000000454 0.000000029 -0.000000024 23 6 0.000001597 -0.000000915 0.000000006 24 6 0.000000845 -0.000000735 0.000000028 25 6 0.000000616 -0.000001082 0.000000106 26 6 0.000001320 -0.000001553 0.000000107 27 6 0.000001076 -0.000001915 0.000000229 28 6 0.000000178 -0.000001671 0.000000317 29 6 -0.000000477 -0.000001170 0.000000199 30 6 -0.000000281 -0.000000931 0.000000149 31 6 -0.000000024 -0.000002018 0.000000331 32 1 0.000000581 0.000001860 -0.000000373 33 1 -0.000001342 0.000002836 -0.000000339 34 1 0.000000474 -0.000000759 0.000000081 35 1 -0.000002221 -0.000001635 0.000000498 36 1 -0.000000565 0.000000997 -0.000000089 37 1 0.000002188 -0.000001349 0.000000002 38 1 0.000001980 -0.000001665 0.000000110 39 1 0.000001599 -0.000002226 0.000000248 40 1 -0.000001176 -0.000001068 0.000000296 41 1 -0.000000788 -0.000000534 0.000000162 42 1 -0.000000650 0.000002246 -0.000000313 43 1 0.000000560 0.000002419 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002836 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 0.000000249 RMS 0.000000055 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 19 100 DE= 3.59D-11 DEPred=-7.83D-12 R=-4.59D+00 Trust test=-4.59D+00 RLast= 2.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 0 Eigenvalues --- 0.00072 0.00242 0.00361 0.01053 0.01142 Eigenvalues --- 0.01328 0.01577 0.01607 0.01711 0.01802 Eigenvalues --- 0.01849 0.01895 0.01974 0.02058 0.02094 Eigenvalues --- 0.02117 0.02146 0.02155 0.02189 0.02199 Eigenvalues --- 0.02208 0.02223 0.02276 0.02395 0.02441 Eigenvalues --- 0.02508 0.02559 0.02592 0.02627 0.02761 Eigenvalues --- 0.03297 0.03531 0.04725 0.05403 0.05813 Eigenvalues --- 0.05953 0.06117 0.06586 0.07361 0.07624 Eigenvalues --- 0.08289 0.09141 0.09454 0.10476 0.12440 Eigenvalues --- 0.13226 0.14271 0.15817 0.15887 0.15998 Eigenvalues --- 0.16006 0.16009 0.16016 0.16094 0.16153 Eigenvalues --- 0.16663 0.17053 0.17872 0.20796 0.21713 Eigenvalues --- 0.22009 0.22238 0.22888 0.23155 0.23807 Eigenvalues --- 0.23882 0.24345 0.24471 0.24618 0.24982 Eigenvalues --- 0.25128 0.25723 0.26108 0.27189 0.28666 Eigenvalues --- 0.29588 0.29984 0.31270 0.31808 0.32914 Eigenvalues --- 0.33190 0.33467 0.34367 0.34748 0.35026 Eigenvalues --- 0.35159 0.35266 0.35294 0.35410 0.35424 Eigenvalues --- 0.35461 0.35575 0.35651 0.35755 0.35948 Eigenvalues --- 0.36144 0.36347 0.37358 0.40315 0.42386 Eigenvalues --- 0.42517 0.43891 0.45802 0.46281 0.46432 Eigenvalues --- 0.47097 0.47864 0.48411 0.49103 0.49728 Eigenvalues --- 0.51053 0.51292 0.52137 0.53114 0.54245 Eigenvalues --- 0.55229 0.55591 0.57197 0.59170 0.61059 Eigenvalues --- 0.64851 0.67796 1.30064 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-7.56653865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46226 0.53774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001642 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 0.00000 0.00000 2.74789 R13 2.45654 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-0.00131 D109 0.00089 0.00000 -0.00000 0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.261272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584635 5.330254 7.265214 2 9 0 -1.125410 7.963662 3.821210 3 9 0 3.877721 9.621052 3.833802 4 8 0 3.100389 5.639142 4.899515 5 1 0 3.273672 5.388919 3.970151 6 7 0 5.295548 7.402840 0.961018 7 7 0 4.412862 6.002104 2.487228 8 7 0 4.967164 7.072497 3.096490 9 7 0 2.037919 7.548858 8.475193 10 7 0 -0.336814 9.378619 15.477737 11 6 0 4.632014 6.248144 1.207804 12 6 0 5.484375 7.896145 2.171186 13 6 0 4.926708 7.188450 4.545414 14 6 0 3.519865 6.944318 5.056015 15 6 0 2.407643 8.020044 4.911260 16 6 0 1.048164 7.531978 4.566382 17 6 0 0.103988 8.391343 4.139980 18 6 0 0.340283 9.823158 4.264333 19 6 0 1.629394 10.191005 4.202190 20 6 0 2.656468 9.360462 4.347696 21 6 0 3.044777 7.597282 6.287414 22 6 0 2.261851 6.935263 7.351268 23 6 0 0.958176 5.544107 8.847040 24 6 0 1.299532 6.773125 9.341387 25 6 0 0.947521 7.316332 10.666806 26 6 0 0.338398 6.517508 11.643102 27 6 0 0.004371 7.043564 12.880755 28 6 0 0.282815 8.386623 13.160061 29 6 0 0.896344 9.193155 12.195963 30 6 0 1.224965 8.657230 10.959782 31 6 0 -0.060421 8.936582 14.444086 32 1 0 4.301006 5.570811 0.434172 33 1 0 5.970551 8.826982 2.424552 34 1 0 0.817723 6.479349 4.673704 35 1 0 -0.478032 10.458572 4.597183 36 1 0 3.667903 8.390607 6.688352 37 1 0 0.377302 4.763378 9.315543 38 1 0 0.129686 5.472132 11.442441 39 1 0 -0.466082 6.422492 13.634607 40 1 0 1.110276 10.232240 12.419983 41 1 0 1.700170 9.271576 10.204322 42 1 0 5.298547 8.173773 4.816165 43 1 0 5.571036 6.420323 4.982497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112764 0.000000 3 F 5.953468 5.270524 0.000000 4 O 2.826563 4.942016 4.194711 0.000000 5 H 3.703206 5.099354 4.277197 0.977934 0.000000 6 N 7.603248 7.051520 3.896612 4.841602 4.147136 7 N 5.592799 6.024922 3.898258 2.770100 1.967945 8 N 5.644039 6.199907 2.868039 2.964836 2.542761 9 N 2.567434 5.642541 5.405679 4.190624 5.146632 10 N 9.355573 11.768543 12.385568 11.734430 12.703458 11 C 6.842607 6.551399 4.340661 4.042955 3.195923 12 C 6.909478 6.812958 2.884603 4.268633 3.796006 13 C 4.692511 6.144393 2.743049 2.420988 2.510332 14 C 3.351250 4.913490 2.964249 1.379832 1.912845 15 C 3.667889 3.697817 2.425958 2.479663 2.925493 16 C 3.524072 2.337960 3.592673 2.811661 3.146598 17 C 4.618406 1.340129 3.980828 4.138832 4.369244 18 C 5.544357 2.408805 3.569267 5.052488 5.324828 19 C 5.745522 3.563026 2.348516 4.834206 5.081095 20 C 5.089530 4.065814 1.350353 3.788113 4.036909 21 C 2.868366 4.858689 3.287803 2.400765 3.209201 22 C 1.744156 4.999245 4.711376 2.897269 3.853169 23 C 1.714746 5.954372 7.090682 4.492333 5.400893 24 C 2.544337 6.145736 6.715000 4.925366 5.887566 25 C 3.990143 7.181801 7.783813 6.380396 7.346502 26 C 4.704103 8.088022 9.118331 7.340034 8.292390 27 C 6.080046 9.175965 10.173182 8.675133 9.634576 28 C 6.766487 9.453896 10.071061 9.150082 10.118592 29 C 6.301430 8.702622 8.888050 8.409933 9.369518 30 C 4.984773 7.547484 7.664572 7.025163 7.983358 31 C 8.200488 10.720367 11.338236 10.581241 11.550126 32 H 7.355249 6.829624 5.304820 4.624439 3.686685 33 H 7.409141 7.283450 2.645084 4.952332 4.634901 34 H 2.936749 2.589537 4.465346 2.442848 2.777717 35 H 6.137803 2.691804 4.500752 6.010276 6.337968 36 H 3.746804 5.601664 3.115521 3.330551 4.068681 37 H 2.445986 6.533579 8.117845 5.261508 6.111749 38 H 4.425633 8.115796 9.442070 7.187688 8.107200 39 H 6.779940 9.955535 11.187278 9.467587 10.414209 40 H 7.129244 9.169713 9.041836 9.034077 9.976858 41 H 4.917898 7.102018 6.741468 6.579982 7.511047 42 H 5.279828 6.503946 2.253531 3.356069 3.545599 43 H 4.721275 6.969424 3.798879 2.592532 2.714133 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624841 6.143113 0.000000 10 N 15.695933 14.237752 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825352 15.431141 12 C 1.320421 2.198957 1.342420 7.192994 14.599598 13 C 3.609695 2.430552 1.454119 4.890620 12.329526 14 C 4.486902 2.878172 2.439435 3.775236 11.375943 15 C 4.932073 3.737501 3.277557 3.613908 11.001282 16 C 5.572755 4.240824 4.210732 4.032208 11.152843 17 C 6.167271 5.196773 5.145746 4.821197 11.389195 18 C 6.428412 5.860414 5.507996 5.077967 11.242620 19 C 5.632028 5.313725 4.699826 5.040475 11.474489 20 C 4.718751 4.221946 3.484195 4.549807 11.525532 21 C 5.785695 4.342541 3.762043 2.408835 9.953409 22 C 7.089234 5.399677 5.043876 1.299943 8.874827 23 C 9.190050 7.252021 7.174732 2.307193 7.768309 24 C 9.305657 7.567482 7.248440 1.377413 6.864475 25 C 10.635560 8.980048 8.574769 2.458903 5.389583 26 C 11.809491 10.034786 9.735403 3.740014 4.831800 27 C 13.046293 11.337761 10.970961 4.878485 3.509017 28 C 13.225429 11.689849 11.177903 5.072498 2.596077 29 C 12.197631 10.807785 10.191622 4.225048 3.510715 30 C 10.868230 9.433798 8.851373 2.839466 4.834405 31 C 14.588759 13.099155 12.550672 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584419 16.196223 33 H 2.150754 3.226493 2.129907 7.328673 14.507680 34 H 5.889634 4.234792 4.478536 4.133285 11.245703 35 H 7.476190 6.944988 6.585419 5.462179 10.934929 36 H 6.035500 4.889719 4.040664 2.560896 9.709130 37 H 10.047586 8.027831 8.066938 3.350035 7.731950 38 H 11.843732 9.940941 9.778408 4.093740 5.635768 39 H 13.956265 12.175586 11.874114 5.844508 3.486047 40 H 12.523174 11.289851 10.572941 4.860291 3.488925 41 H 10.092452 8.809181 8.125914 2.464086 5.654172 42 H 3.931476 3.305228 2.068794 4.940718 12.119326 43 H 4.148919 2.782560 2.084950 5.094647 12.401784 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617667 1.516418 0.000000 15 C 4.669373 4.121849 2.677888 1.554084 0.000000 16 C 5.076639 5.054657 3.893785 2.587352 1.485036 17 C 5.804652 5.750647 4.986979 3.821154 2.457552 18 C 6.367264 5.878463 5.296791 4.361677 2.818459 19 C 5.790357 4.924656 4.472742 3.852775 2.412783 20 C 4.842337 3.857263 3.148130 2.661752 1.475208 21 C 5.490167 4.794193 2.596801 1.472554 1.574315 22 C 6.620571 6.175856 3.877936 2.617416 2.674255 23 C 8.505920 8.401522 6.079235 4.784841 4.870480 24 C 8.805465 8.377700 6.027459 4.829451 4.733787 25 C 10.207313 9.648564 7.302173 6.183552 5.979421 26 C 11.287301 10.867333 8.478204 7.327593 7.201187 27 C 12.581954 12.060357 9.681339 8.578759 8.381055 28 C 12.897484 12.167669 9.859691 8.845016 8.525960 29 C 11.973636 11.100829 8.876575 7.932149 7.531740 30 C 10.607204 9.795981 7.550122 6.561639 6.195914 31 C 14.298455 13.507455 11.221013 10.243214 9.889699 32 H 1.080210 3.134448 4.462126 4.884479 5.443150 33 H 3.150011 1.080287 2.876186 4.058927 4.419183 34 H 5.158947 5.481564 4.171695 2.768380 2.226661 35 H 7.438291 6.928333 6.317246 5.342629 3.791066 36 H 5.962891 4.893757 2.760789 2.185908 2.209893 37 H 9.275912 9.324069 7.023689 5.725013 5.841735 38 H 11.208075 10.977464 8.574740 7.378827 7.371382 39 H 13.433035 12.999601 10.596335 9.473770 9.322406 40 H 12.409215 11.385426 9.264915 8.416922 7.934601 41 H 9.933488 8.985727 6.839094 5.935696 5.484830 42 H 4.143982 2.665994 1.087397 2.175500 2.896550 43 H 3.893548 3.176323 1.093718 2.118319 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359983 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726962 4.044956 3.616471 2.649923 22 C 3.095915 4.133874 4.643439 4.573461 3.880561 23 C 4.720567 5.567118 6.300259 6.604454 6.139450 24 C 4.841457 5.576970 5.999945 6.180781 5.785545 25 C 6.105063 6.668332 6.902505 7.107738 6.857851 26 C 7.184211 7.737122 8.085392 8.398120 8.165708 27 C 8.393857 8.844636 9.059896 9.373610 9.231183 28 C 8.669919 9.021855 9.011155 9.236478 9.178256 29 C 7.809805 8.134469 7.976018 8.089096 8.044956 30 C 6.494075 6.916429 6.853546 6.941259 6.801722 31 C 10.038471 10.319832 10.226141 10.455883 10.464141 32 H 5.612693 6.269240 6.959879 6.533121 5.690486 33 H 5.522171 6.127727 6.006420 4.885304 3.868622 34 H 1.082889 2.109503 3.402440 3.828515 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478941 4.381289 4.359028 3.684827 2.728056 37 H 5.538025 6.326396 7.149648 7.561299 7.141939 38 H 7.236487 7.864375 8.396488 8.771438 8.475798 39 H 9.260486 9.713357 10.000840 10.371268 10.228818 40 H 8.305077 8.541661 8.202125 8.234276 8.265139 41 H 5.936133 6.332366 6.118579 6.072557 5.934853 42 H 4.305816 5.242901 5.254462 4.231888 2.933987 43 H 4.676034 5.872254 6.281387 5.510304 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097032 4.721656 3.024831 2.507392 1.400824 27 C 7.281677 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486410 5.516680 4.953247 3.764001 2.421446 30 C 5.125059 4.130579 3.771789 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320217 7.339353 9.052711 9.475911 10.908689 33 H 4.999402 6.450239 8.783479 8.595309 9.769730 34 H 2.968771 3.076151 4.279151 4.701670 6.052657 35 H 4.842937 5.244582 6.654017 6.264960 6.981847 36 H 1.085542 2.129429 4.483872 3.906919 4.937878 37 H 4.931126 3.482383 1.080023 2.211394 2.944255 38 H 6.291925 4.839895 2.725378 2.734146 2.161375 39 H 8.227242 6.869127 5.071575 4.655328 3.406622 40 H 6.949367 6.155328 5.896410 4.634549 3.406265 41 H 4.466922 3.730115 4.035689 2.673466 2.145541 42 H 2.752525 4.145139 6.480888 6.199319 7.341432 43 H 3.077340 4.102065 6.081193 6.113111 7.381807 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926384 13.249434 13.639022 12.769214 11.391949 33 H 11.047013 12.169966 12.157114 11.016448 9.767270 34 H 6.985966 8.266533 8.714475 7.997205 6.665117 35 H 8.114402 8.972879 8.842779 7.825065 6.828447 36 H 6.256489 7.319962 7.303551 6.217668 4.927895 37 H 2.914794 4.248419 5.283669 5.309345 4.310933 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599614 9.713047 9.737734 8.653320 7.387275 43 H 8.470750 9.682906 9.934997 9.031911 7.721400 31 32 33 34 35 31 C 0.000000 32 H 15.054174 0.000000 33 H 13.448191 4.165531 0.000000 34 H 10.112838 5.561685 6.092758 0.000000 35 H 9.972580 8.003754 6.997617 4.185577 0.000000 36 H 8.622639 6.889619 4.865450 3.979352 5.083133 37 H 6.626401 9.743005 9.761305 4.968419 7.445116 38 H 4.587856 11.772495 11.255801 6.877767 8.490669 39 H 2.672165 14.060654 13.148276 9.052578 9.897733 40 H 2.673248 13.250259 11.202931 8.612468 7.985621 41 H 4.602988 10.766422 8.885867 6.258033 6.131356 42 H 11.045238 5.193493 2.568674 4.792614 6.215877 43 H 11.294535 4.798115 3.534784 4.763698 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557606 0.000000 38 H 6.605894 2.255514 0.000000 39 H 8.319481 4.703007 2.462462 0.000000 40 H 6.540998 6.331134 4.957396 4.298186 0.000000 41 H 4.124333 4.781606 4.293615 4.957497 2.485961 42 H 2.492208 7.489583 8.827430 10.680021 8.921712 43 H 3.227054 6.963880 8.499308 10.550157 9.473399 41 42 43 41 H 0.000000 42 H 6.571584 0.000000 43 H 7.097936 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256897 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7054322154 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000010 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2335 1531. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2642. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2003 764. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001570 -0.000000364 -0.000000061 2 9 -0.000000627 -0.000001957 0.000000395 3 9 -0.000001792 0.000001394 -0.000000078 4 8 0.000001146 0.000000815 -0.000000319 5 1 0.000001134 0.000000968 -0.000000198 6 7 -0.000000548 0.000002531 -0.000000347 7 7 0.000000640 0.000001786 -0.000000373 8 7 -0.000000009 0.000002128 -0.000000383 9 7 0.000000262 -0.000000138 -0.000000046 10 7 -0.000000160 -0.000002266 0.000000486 11 6 0.000000266 0.000002020 -0.000000382 12 6 -0.000000909 0.000002620 -0.000000402 13 6 -0.000000021 0.000002025 -0.000000358 14 6 0.000000083 0.000000813 -0.000000180 15 6 -0.000000555 0.000000502 0.000000154 16 6 -0.000000155 -0.000000559 0.000000134 17 6 -0.000000762 -0.000001462 0.000000312 18 6 -0.000001943 -0.000000743 0.000000346 19 6 -0.000002010 -0.000000294 0.000000311 20 6 -0.000001380 0.000000383 0.000000022 21 6 -0.000000067 0.000000694 -0.000000278 22 6 0.000000458 -0.000000018 -0.000000075 23 6 0.000001537 -0.000001015 -0.000000065 24 6 0.000000852 -0.000000739 0.000000105 25 6 0.000000625 -0.000001079 0.000000078 26 6 0.000001181 -0.000001580 0.000000217 27 6 0.000001063 -0.000001846 0.000000219 28 6 0.000000207 -0.000001604 0.000000401 29 6 -0.000000474 -0.000001260 0.000000285 30 6 -0.000000216 -0.000000812 0.000000243 31 6 -0.000000060 -0.000002074 0.000000116 32 1 0.000000630 0.000001834 -0.000000351 33 1 -0.000001349 0.000002850 -0.000000342 34 1 0.000000472 -0.000000674 0.000000063 35 1 -0.000002200 -0.000001643 0.000000475 36 1 -0.000000590 0.000000955 -0.000000085 37 1 0.000002180 -0.000001355 0.000000014 38 1 0.000001928 -0.000001651 0.000000080 39 1 0.000001572 -0.000002207 0.000000204 40 1 -0.000001121 -0.000001111 0.000000297 41 1 -0.000000744 -0.000000550 0.000000159 42 1 -0.000000672 0.000002231 -0.000000316 43 1 0.000000558 0.000002454 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002850 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 0.000000240 RMS 0.000000063 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 19 101 DE= -7.50D-11 DEPred=-1.26D-11 R= 5.95D+00 Trust test= 5.95D+00 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 1 Eigenvalues --- 0.00120 0.00209 0.00351 0.01061 0.01109 Eigenvalues --- 0.01302 0.01578 0.01609 0.01687 0.01801 Eigenvalues --- 0.01852 0.01895 0.01972 0.02056 0.02093 Eigenvalues --- 0.02117 0.02147 0.02155 0.02189 0.02199 Eigenvalues --- 0.02209 0.02223 0.02277 0.02405 0.02434 Eigenvalues --- 0.02508 0.02564 0.02592 0.02623 0.02754 Eigenvalues --- 0.03306 0.03483 0.04790 0.05391 0.05798 Eigenvalues --- 0.05946 0.06094 0.06570 0.07351 0.07579 Eigenvalues --- 0.08258 0.09085 0.09443 0.09952 0.12294 Eigenvalues --- 0.13159 0.14183 0.15805 0.15890 0.15995 Eigenvalues --- 0.16006 0.16007 0.16015 0.16100 0.16138 Eigenvalues --- 0.16689 0.16969 0.17879 0.20795 0.21528 Eigenvalues --- 0.22006 0.22247 0.22896 0.23220 0.23805 Eigenvalues --- 0.23899 0.24361 0.24459 0.24608 0.24985 Eigenvalues --- 0.25116 0.25673 0.26091 0.27107 0.28646 Eigenvalues --- 0.29496 0.30045 0.31208 0.31543 0.33051 Eigenvalues --- 0.33253 0.33516 0.34373 0.34733 0.35023 Eigenvalues --- 0.35156 0.35276 0.35296 0.35410 0.35426 Eigenvalues --- 0.35463 0.35575 0.35654 0.35780 0.35951 Eigenvalues --- 0.36153 0.36390 0.37409 0.40323 0.42399 Eigenvalues --- 0.42518 0.43912 0.45802 0.46245 0.46391 Eigenvalues --- 0.47030 0.47860 0.48366 0.49024 0.49757 Eigenvalues --- 0.50997 0.51162 0.52118 0.53070 0.54256 Eigenvalues --- 0.55253 0.55592 0.57201 0.59176 0.60997 Eigenvalues --- 0.64891 0.67782 1.30105 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-8.22509545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.19676844D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 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0.00000 2.58512 R35 2.04095 -0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61855 R40 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 -0.00000 -0.00000 2.64318 R44 2.71818 -0.00000 0.00000 -0.00000 -0.00000 2.71818 R45 2.62076 -0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 -0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 -0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 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0.00001 -2.02609 D59 -0.19294 -0.00000 0.00000 0.00000 0.00000 -0.19294 D60 -2.54970 -0.00000 0.00000 0.00000 0.00000 -2.54970 D61 2.32719 -0.00000 0.00000 0.00000 0.00000 2.32719 D62 -0.02958 0.00000 0.00000 -0.00000 -0.00000 -0.02958 D63 3.13768 -0.00000 0.00000 0.00000 0.00000 3.13768 D64 -0.20526 -0.00000 0.00000 0.00000 0.00000 -0.20526 D65 -0.01857 -0.00000 0.00000 0.00000 0.00000 -0.01857 D66 2.92167 -0.00000 0.00000 0.00000 0.00000 2.92167 D67 -2.82308 -0.00000 0.00000 0.00000 0.00000 -2.82308 D68 0.53505 0.00000 0.00000 0.00000 0.00000 0.53505 D69 0.51554 -0.00000 0.00000 -0.00000 -0.00000 0.51554 D70 -2.40952 -0.00000 0.00000 -0.00000 -0.00000 -2.40952 D71 -0.28159 0.00000 0.00000 0.00000 0.00000 -0.28159 D72 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 D73 2.72278 -0.00000 0.00000 -0.00001 -0.00001 2.72277 D74 -0.25484 -0.00000 0.00000 -0.00001 -0.00001 -0.25484 D75 -0.14203 -0.00000 0.00000 -0.00003 -0.00003 -0.14206 D76 2.98686 -0.00000 0.00000 -0.00003 -0.00003 2.98683 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Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.121405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584582 5.330282 7.265192 2 9 0 -1.125424 7.963658 3.821166 3 9 0 3.877696 9.621061 3.833776 4 8 0 3.100381 5.639155 4.899515 5 1 0 3.273698 5.388916 3.970163 6 7 0 5.295578 7.402812 0.961035 7 7 0 4.412935 6.002066 2.487261 8 7 0 4.967181 7.072495 3.096510 9 7 0 2.037898 7.548870 8.475187 10 7 0 -0.336733 9.378580 15.477779 11 6 0 4.632092 6.248090 1.207835 12 6 0 5.484367 7.896148 2.171196 13 6 0 4.926697 7.188473 4.545430 14 6 0 3.519847 6.944334 5.056012 15 6 0 2.407622 8.020054 4.911241 16 6 0 1.048147 7.531982 4.566353 17 6 0 0.103970 8.391343 4.139944 18 6 0 0.340258 9.823161 4.264298 19 6 0 1.629369 10.191010 4.202163 20 6 0 2.656445 9.360471 4.347673 21 6 0 3.044744 7.597302 6.287403 22 6 0 2.261816 6.935282 7.351255 23 6 0 0.958134 5.544129 8.847022 24 6 0 1.299508 6.773138 9.341379 25 6 0 0.947516 7.316335 10.666807 26 6 0 0.338382 6.517511 11.643097 27 6 0 0.004376 7.043557 12.880760 28 6 0 0.282853 8.386606 13.160083 29 6 0 0.896391 9.193137 12.195991 30 6 0 1.224990 8.657223 10.959800 31 6 0 -0.060361 8.936553 14.444118 32 1 0 4.301124 5.570726 0.434213 33 1 0 5.970501 8.827010 2.424551 34 1 0 0.817711 6.479352 4.673671 35 1 0 -0.478061 10.458571 4.597143 36 1 0 3.667863 8.390631 6.688345 37 1 0 0.377254 4.763401 9.315522 38 1 0 0.129645 5.472142 11.442423 39 1 0 -0.466084 6.422485 13.634607 40 1 0 1.110347 10.232215 12.420024 41 1 0 1.700203 9.271568 10.204345 42 1 0 5.298518 8.173805 4.816173 43 1 0 5.571026 6.420362 4.982538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112741 0.000000 3 F 5.953468 5.270518 0.000000 4 O 2.826566 4.942021 4.194711 0.000000 5 H 3.703211 5.099389 4.277203 0.977934 0.000000 6 N 7.603240 7.051536 3.896621 4.841590 4.147122 7 N 5.592807 6.024994 3.898296 2.770103 1.967945 8 N 5.644041 6.199930 2.868054 2.964833 2.542753 9 N 2.567434 5.642568 5.405695 4.190622 5.146635 10 N 9.355574 11.768631 12.385598 11.734424 12.703459 11 C 6.842606 6.551462 4.340692 4.042950 3.195914 12 C 6.909471 6.812951 2.884595 4.268622 3.795991 13 C 4.692516 6.144399 2.743053 2.420990 2.510327 14 C 3.351252 4.913493 2.964252 1.379831 1.912847 15 C 3.667882 3.697818 2.425959 2.479664 2.925509 16 C 3.524057 2.337960 3.592669 2.811664 3.146625 17 C 4.618385 1.340128 3.980823 4.138836 4.369275 18 C 5.544336 2.408805 3.569266 5.052492 5.324857 19 C 5.745505 3.563024 2.348516 4.834207 5.081116 20 C 5.089522 4.065812 1.350353 3.788113 4.036925 21 C 2.868366 4.858687 3.287811 2.400764 3.209204 22 C 1.744156 4.999248 4.711384 2.897269 3.853173 23 C 1.714746 5.954373 7.090688 4.492333 5.400897 24 C 2.544337 6.145762 6.715014 4.925364 5.887568 25 C 3.990144 7.181845 7.783832 6.380393 7.346503 26 C 4.704103 8.088058 9.118348 7.340030 8.292390 27 C 6.080047 9.176016 10.173203 8.675128 9.634575 28 C 6.766488 9.453967 10.071087 9.150078 10.118593 29 C 6.301431 8.702703 8.888078 8.409929 9.369521 30 C 4.984774 7.547554 7.664598 7.025160 7.983362 31 C 8.200489 10.720448 11.338263 10.581237 11.550127 32 H 7.355249 6.829714 5.304859 4.624435 3.686679 33 H 7.409129 7.283410 2.645045 4.952318 4.634884 34 H 2.936739 2.589537 4.465341 2.442850 2.777741 35 H 6.137779 2.691804 4.500753 6.010278 6.337997 36 H 3.746805 5.601662 3.115534 3.330551 4.068682 37 H 2.445986 6.533577 8.117851 5.261509 6.111753 38 H 4.425633 8.115812 9.442083 7.187684 8.107199 39 H 6.779940 9.955580 11.187297 9.467582 10.414208 40 H 7.129245 9.169808 9.041868 9.034073 9.976862 41 H 4.917899 7.102096 6.741496 6.579980 7.511052 42 H 5.279834 6.503940 2.253528 3.356070 3.545594 43 H 4.721284 6.969432 3.798881 2.592540 2.714129 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624851 6.143111 0.000000 10 N 15.695937 14.237758 13.665481 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825361 15.431153 12 C 1.320421 2.198957 1.342420 7.192987 14.599588 13 C 3.609695 2.430550 1.454119 4.890607 12.329498 14 C 4.486898 2.878186 2.439437 3.775234 11.375939 15 C 4.932079 3.737544 3.277570 3.613921 11.001309 16 C 5.572761 4.240880 4.210748 4.032230 11.152894 17 C 6.167288 5.196843 5.145769 4.821221 11.389265 18 C 6.428439 5.860488 5.508022 5.077988 11.242692 19 C 5.632055 5.313791 4.699851 5.040489 11.474542 20 C 4.718768 4.221999 3.484215 4.549821 11.525567 21 C 5.785696 4.342557 3.762046 2.408834 9.953409 22 C 7.089231 5.399689 5.043876 1.299943 8.874827 23 C 9.190044 7.252028 7.174730 2.307193 7.768310 24 C 9.305655 7.567490 7.248436 1.377413 6.864476 25 C 10.635559 8.980055 8.574764 2.458903 5.389583 26 C 11.809487 10.034789 9.735397 3.740015 4.831799 27 C 13.046291 11.337764 10.970954 4.878486 3.509016 28 C 13.225431 11.689856 11.177895 5.072498 2.596077 29 C 12.197636 10.807795 10.191615 4.225048 3.510715 30 C 10.868235 9.433809 8.851367 2.839466 4.834405 31 C 14.588762 13.099161 12.550662 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584435 16.196245 33 H 2.150754 3.226493 2.129907 7.328656 14.507660 34 H 5.889629 4.234834 4.478544 4.133310 11.245756 35 H 7.476219 6.945062 6.585445 5.462201 10.935017 36 H 6.035505 4.889732 4.040668 2.560889 9.709119 37 H 10.047579 8.027836 8.066936 3.350035 7.731951 38 H 11.843725 9.940941 9.778402 4.093741 5.635766 39 H 13.956261 12.175586 11.874106 5.844509 3.486046 40 H 12.523182 11.289863 10.572933 4.860291 3.488926 41 H 10.092459 8.809196 8.125909 2.464085 5.654173 42 H 3.931478 3.305229 2.068794 4.940706 12.119299 43 H 4.148923 2.782544 2.084948 5.094617 12.401724 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480036 2.539446 0.000000 14 C 4.065748 3.617659 1.516418 0.000000 15 C 4.669404 4.121840 2.677888 1.554084 0.000000 16 C 5.076680 5.054646 3.893788 2.587353 1.485037 17 C 5.804712 5.750640 4.986984 3.821156 2.457553 18 C 6.367333 5.878462 5.296794 4.361678 2.818460 19 C 5.790419 4.924655 4.472743 3.852774 2.412782 20 C 4.842384 3.857258 3.148131 2.661753 1.475208 21 C 5.490179 4.794188 2.596798 1.472554 1.574314 22 C 6.620578 6.175849 3.877931 2.617416 2.674258 23 C 8.505922 8.401514 6.079231 4.784841 4.870481 24 C 8.805471 8.377692 6.027447 4.829449 4.733797 25 C 10.207321 9.648555 7.302156 6.183550 5.979437 26 C 11.287304 10.867323 8.478190 7.327591 7.201200 27 C 12.581959 12.060347 9.681320 8.578756 8.381072 28 C 12.897494 12.167660 9.859668 8.845012 8.525984 29 C 11.973651 11.100820 8.876549 7.932145 7.531767 30 C 10.607218 9.795973 7.550099 6.561636 6.195939 31 C 14.298466 13.507445 11.220987 10.243211 9.889725 32 H 1.080210 3.134447 4.462125 4.884488 5.443192 33 H 3.150010 1.080287 2.876188 4.058911 4.419153 34 H 5.158972 5.481548 4.171698 2.768381 2.226661 35 H 7.438361 6.928332 6.317248 5.342630 3.791067 36 H 5.962903 4.893755 2.760785 2.185908 2.209894 37 H 9.275911 9.324060 7.023687 5.725014 5.841735 38 H 11.208073 10.977454 8.574731 7.378825 7.371389 39 H 13.433037 12.999590 10.596318 9.473767 9.322421 40 H 12.409235 11.385417 9.264886 8.416919 7.934632 41 H 9.933508 8.985720 6.839069 5.935693 5.484859 42 H 4.143984 2.665996 1.087397 2.175499 2.896543 43 H 3.893540 3.176334 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359982 1.342006 0.000000 20 C 2.444957 2.738154 2.363419 1.328853 0.000000 21 C 2.636793 3.726960 4.044952 3.616466 2.649923 22 C 3.095920 4.133876 4.643439 4.573459 3.880564 23 C 4.720570 5.567118 6.300257 6.604450 6.139451 24 C 4.841477 5.576990 5.999962 6.180792 5.785556 25 C 6.105093 6.668369 6.902540 7.107763 6.857870 26 C 7.184234 7.737150 8.085419 8.398139 8.165724 27 C 8.393889 8.844676 9.059935 9.373638 9.231204 28 C 8.669962 9.021914 9.011214 9.236520 9.178285 29 C 7.809855 8.134537 7.976087 8.089146 8.044991 30 C 6.494121 6.916488 6.853605 6.941302 6.801753 31 C 10.038519 10.319897 10.226207 10.455931 10.464174 32 H 5.612750 6.269324 6.959972 6.533203 5.690546 33 H 5.522136 6.127688 6.006381 4.885266 3.868585 34 H 1.082889 2.109502 3.402441 3.828513 3.433375 35 H 3.300785 2.195729 1.088200 2.160755 3.330644 36 H 3.478942 4.381287 4.359024 3.684822 2.728058 37 H 5.538027 6.326393 7.149643 7.561293 7.141938 38 H 7.236499 7.864387 8.396499 8.771444 8.475806 39 H 9.260514 9.713392 10.000874 10.371292 10.228836 40 H 8.305135 8.541740 8.202208 8.234337 8.265180 41 H 5.936184 6.332433 6.118648 6.072608 5.934888 42 H 4.305810 5.242894 5.254453 4.231876 2.933977 43 H 4.676039 5.872259 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097032 4.721656 3.024831 2.507392 1.400824 27 C 7.281677 5.973540 4.407832 3.778586 2.421881 28 C 7.448810 6.305959 5.209431 4.268415 2.793507 29 C 6.486410 5.516680 4.953248 3.764002 2.421446 30 C 5.125058 4.130579 3.771790 2.484877 1.400292 31 C 8.829907 7.726985 6.623697 5.706799 4.231903 32 H 6.320233 7.339364 9.052715 9.475922 10.908704 33 H 4.999386 6.450224 8.783465 8.595293 9.769713 34 H 2.968774 3.076162 4.279161 4.701695 6.052691 35 H 4.842932 5.244581 6.654011 6.264978 6.981886 36 H 1.085542 2.129426 4.483870 3.906914 4.937870 37 H 4.931125 3.482382 1.080023 2.211394 2.944255 38 H 6.291926 4.839895 2.725377 2.734146 2.161375 39 H 8.227242 6.869128 5.071576 4.655329 3.406622 40 H 6.949366 6.155328 5.896411 4.634550 3.406265 41 H 4.466921 3.730115 4.035690 2.673466 2.145541 42 H 2.752522 4.145135 6.480886 6.199310 7.341417 43 H 3.077331 4.102053 6.081184 6.113085 7.381770 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926392 13.249446 13.639042 12.769240 11.391973 33 H 11.046997 12.169949 12.157094 11.016427 9.767250 34 H 6.985994 8.266568 8.714522 7.997257 6.665165 35 H 8.114432 8.972925 8.842849 7.825147 6.828517 36 H 6.256484 7.319955 7.303540 6.217655 4.927882 37 H 2.914793 4.248420 5.283670 5.309347 4.310934 38 H 1.084729 2.133975 3.386433 3.873186 3.402564 39 H 2.149955 1.084135 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873379 3.395354 2.149167 1.083494 42 H 8.599602 9.713031 9.737711 8.653293 7.387251 43 H 8.470717 9.682865 9.934945 9.031855 7.721350 31 32 33 34 35 31 C 0.000000 32 H 15.054195 0.000000 33 H 13.448170 4.165531 0.000000 34 H 10.112888 5.561724 6.092724 0.000000 35 H 9.972660 8.003851 6.997579 4.185579 0.000000 36 H 8.622627 6.889634 4.865440 3.979355 5.083128 37 H 6.626402 9.743007 9.761291 4.968427 7.445107 38 H 4.587856 11.772495 11.255787 6.877784 8.490679 39 H 2.672164 14.060661 13.148259 9.052610 9.897772 40 H 2.673248 13.250290 11.202909 8.612526 7.985721 41 H 4.602988 10.766453 8.885846 6.258084 6.131437 42 H 11.045212 5.193495 2.568675 4.792610 6.215867 43 H 11.294478 4.798103 3.534803 4.763705 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605893 2.255511 0.000000 39 H 8.319476 4.703007 2.462461 0.000000 40 H 6.540983 6.331136 4.957396 4.298185 0.000000 41 H 4.124317 4.781607 4.293615 4.957497 2.485962 42 H 2.492204 7.489582 8.827425 10.680007 8.921680 43 H 3.227038 6.963874 8.499286 10.550119 9.473335 41 42 43 41 H 0.000000 42 H 6.571556 0.000000 43 H 7.097881 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256869 0.0636731 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7034540162 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000048 0.000023 -0.000016 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2642 2482. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3330 363. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001593 -0.000000253 -0.000000082 2 9 -0.000000594 -0.000002024 0.000000382 3 9 -0.000001667 0.000001319 -0.000000023 4 8 0.000001039 0.000000767 0.000000148 5 1 0.000001154 0.000000967 -0.000000638 6 7 -0.000000567 0.000002306 -0.000000116 7 7 0.000000432 0.000001892 -0.000000331 8 7 -0.000000285 0.000002025 -0.000000503 9 7 0.000000169 -0.000000256 -0.000000067 10 7 -0.000000225 -0.000002243 0.000000266 11 6 0.000000202 0.000002073 -0.000000582 12 6 -0.000000564 0.000002687 -0.000000264 13 6 0.000000126 0.000001980 -0.000000291 14 6 0.000000313 0.000000990 -0.000000297 15 6 -0.000000558 0.000000247 0.000000095 16 6 -0.000000207 -0.000000706 0.000000105 17 6 -0.000000944 -0.000000829 0.000000275 18 6 -0.000001668 -0.000001303 0.000000405 19 6 -0.000002217 -0.000000390 0.000000260 20 6 -0.000001423 0.000000841 -0.000000121 21 6 -0.000000108 0.000000626 -0.000000054 22 6 0.000000500 0.000000047 -0.000000101 23 6 0.000001647 -0.000000923 0.000000233 24 6 0.000000694 -0.000000856 -0.000000023 25 6 0.000000627 -0.000001108 0.000000172 26 6 0.000001279 -0.000001482 0.000000226 27 6 0.000001126 -0.000001918 0.000000083 28 6 0.000000184 -0.000001644 0.000000197 29 6 -0.000000473 -0.000001281 0.000000187 30 6 -0.000000239 -0.000000841 0.000000193 31 6 -0.000000030 -0.000002030 0.000000558 32 1 0.000000579 0.000001911 -0.000000421 33 1 -0.000001371 0.000002878 -0.000000419 34 1 0.000000468 -0.000000851 0.000000136 35 1 -0.000002183 -0.000001542 0.000000510 36 1 -0.000000485 0.000001076 -0.000000144 37 1 0.000002157 -0.000001398 0.000000013 38 1 0.000001933 -0.000001717 0.000000086 39 1 0.000001552 -0.000002259 0.000000243 40 1 -0.000001153 -0.000001016 0.000000284 41 1 -0.000000781 -0.000000511 0.000000185 42 1 -0.000000590 0.000002321 -0.000000355 43 1 0.000000560 0.000002427 -0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002878 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000084 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 19 102 DE= 5.18D-11 DEPred=-3.12D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 -1 Eigenvalues --- 0.00104 0.00243 0.00345 0.01047 0.01142 Eigenvalues --- 0.01326 0.01576 0.01610 0.01706 0.01803 Eigenvalues --- 0.01849 0.01894 0.01974 0.02057 0.02094 Eigenvalues --- 0.02117 0.02146 0.02155 0.02189 0.02200 Eigenvalues --- 0.02209 0.02224 0.02276 0.02395 0.02439 Eigenvalues --- 0.02508 0.02561 0.02585 0.02622 0.02755 Eigenvalues --- 0.03310 0.03510 0.04761 0.05393 0.05814 Eigenvalues --- 0.05968 0.06063 0.06576 0.07336 0.07585 Eigenvalues --- 0.08248 0.09109 0.09397 0.10505 0.12473 Eigenvalues --- 0.13206 0.14253 0.15803 0.15885 0.15994 Eigenvalues --- 0.16005 0.16007 0.16014 0.16089 0.16148 Eigenvalues --- 0.16633 0.16991 0.17889 0.20806 0.21658 Eigenvalues --- 0.22008 0.22241 0.22878 0.23146 0.23822 Eigenvalues --- 0.23871 0.24362 0.24458 0.24605 0.24981 Eigenvalues --- 0.25148 0.25645 0.26076 0.27103 0.28693 Eigenvalues --- 0.29631 0.30041 0.31029 0.31726 0.33037 Eigenvalues --- 0.33235 0.33567 0.34357 0.34710 0.35018 Eigenvalues --- 0.35159 0.35276 0.35291 0.35409 0.35423 Eigenvalues --- 0.35458 0.35571 0.35665 0.35775 0.35952 Eigenvalues --- 0.36149 0.36392 0.37264 0.40235 0.42375 Eigenvalues --- 0.42517 0.43702 0.45803 0.46125 0.46394 Eigenvalues --- 0.47044 0.47857 0.48258 0.48926 0.49545 Eigenvalues --- 0.50882 0.51353 0.52123 0.53090 0.54217 Eigenvalues --- 0.55271 0.55663 0.57203 0.59182 0.61063 Eigenvalues --- 0.64863 0.67707 1.30065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.12680826D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.03713521D-03 Quartic linear search produced a step of -0.83040. Iteration 1 RMS(Cart)= 0.00003884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 0.00000 2.53248 R4 2.55180 0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 -0.00000 -0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 -0.00000 0.00000 -0.00000 2.18770 R16 2.04130 0.00000 -0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.86562 -0.00000 -0.00000 0.00000 -0.00000 2.86561 R19 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 R20 2.06683 0.00000 0.00000 -0.00000 0.00000 2.06683 R21 2.93679 0.00000 0.00000 0.00000 0.00000 2.93679 R22 2.78272 0.00000 -0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 0.00000 -0.00000 0.00000 -0.00000 2.80631 R24 2.78774 0.00000 0.00000 0.00000 0.00000 2.78774 R25 2.97502 -0.00000 0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 0.00000 0.00000 -0.00000 0.00000 2.54363 R27 2.04636 0.00000 0.00000 -0.00000 0.00000 2.04636 R28 2.75239 -0.00000 -0.00000 0.00000 -0.00000 2.75239 R29 2.53602 -0.00000 0.00000 -0.00000 0.00000 2.53602 R30 2.05640 0.00000 0.00000 -0.00000 0.00000 2.05640 R31 2.51117 -0.00000 0.00000 -0.00000 0.00000 2.51117 R32 2.79208 0.00000 0.00000 0.00000 0.00000 2.79208 R33 2.05138 0.00000 0.00000 -0.00000 0.00000 2.05138 R34 2.58512 -0.00000 -0.00000 0.00000 -0.00000 2.58512 R35 2.04095 0.00000 0.00000 -0.00000 0.00000 2.04095 R36 2.78741 -0.00000 -0.00000 0.00000 0.00000 2.78741 R37 2.64717 -0.00000 -0.00000 0.00000 0.00000 2.64717 R38 2.64617 0.00000 -0.00000 0.00000 0.00000 2.64617 R39 2.61855 -0.00000 -0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 -0.00000 -0.00000 2.64318 R44 2.71818 0.00000 0.00000 -0.00000 0.00000 2.71818 R45 2.62076 -0.00000 -0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 0.00000 0.00000 -0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 0.00000 0.00000 -0.00000 0.00000 1.55237 A2 1.87124 -0.00000 -0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 0.00000 0.00000 0.00000 0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 0.00000 1.79382 A5 1.91075 0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27656 -0.00000 -0.00000 -0.00000 -0.00000 2.27655 A8 1.95004 0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 -0.00000 -0.00000 -0.00000 -0.00000 2.00036 A10 2.15819 0.00000 -0.00000 0.00000 0.00000 2.15819 A11 2.12463 0.00000 0.00000 -0.00000 0.00000 2.12463 A12 1.92560 -0.00000 -0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 0.00000 -0.00000 0.00000 -0.00000 2.21583 A14 2.14172 0.00000 0.00000 -0.00000 0.00000 2.14172 A15 1.92675 -0.00000 -0.00000 0.00000 -0.00000 1.92675 A16 1.88688 -0.00000 -0.00000 -0.00000 -0.00000 1.88688 A17 1.90266 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 -0.00000 0.00000 1.95982 A19 1.87436 -0.00000 -0.00000 0.00000 -0.00000 1.87436 A20 1.91286 -0.00000 0.00000 -0.00000 0.00000 1.91286 A21 1.97810 -0.00000 -0.00000 0.00000 -0.00000 1.97810 A22 2.01154 -0.00000 -0.00000 0.00000 0.00000 2.01154 A23 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 0.00000 0.00000 -0.00000 0.00000 2.10540 A26 2.03679 -0.00000 -0.00000 -0.00000 -0.00000 2.03678 A27 2.14578 0.00000 -0.00000 -0.00000 -0.00000 2.14577 A28 1.94369 0.00000 0.00000 -0.00000 0.00000 1.94370 A29 2.07743 -0.00000 -0.00000 -0.00000 -0.00000 2.07743 A30 2.10561 0.00000 -0.00000 0.00000 0.00000 2.10561 A31 2.10121 -0.00000 -0.00000 0.00000 0.00000 2.10121 A32 2.08434 0.00000 -0.00000 0.00000 -0.00000 2.08434 A33 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11192 -0.00000 -0.00000 0.00000 -0.00000 2.11192 A35 2.07472 0.00000 0.00000 -0.00000 0.00000 2.07472 A36 2.07919 -0.00000 -0.00000 0.00000 -0.00000 2.07919 A37 2.00572 0.00000 0.00000 -0.00000 0.00000 2.00572 A38 2.06932 0.00000 0.00000 0.00000 0.00000 2.06932 A39 2.18519 -0.00000 -0.00000 0.00000 -0.00000 2.18519 A40 2.17251 0.00000 -0.00000 0.00000 -0.00000 2.17251 A41 2.06380 -0.00000 -0.00000 0.00000 -0.00000 2.06380 A42 2.13735 0.00000 0.00000 -0.00000 0.00000 2.13735 A43 2.07073 -0.00000 0.00000 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0.00004 -3.00676 D22 1.19810 0.00000 0.00002 0.00001 0.00003 1.19814 D23 2.27570 0.00000 0.00003 0.00001 0.00004 2.27574 D24 0.12573 0.00000 0.00003 0.00001 0.00004 0.12577 D25 -1.95255 0.00000 0.00003 0.00001 0.00004 -1.95251 D26 -0.00618 0.00000 0.00000 -0.00000 0.00000 -0.00618 D27 -3.13645 0.00000 -0.00000 0.00000 -0.00000 -3.13645 D28 -0.00354 0.00000 0.00000 -0.00000 0.00000 -0.00354 D29 -3.13755 0.00000 0.00000 -0.00000 0.00000 -3.13755 D30 1.19228 0.00000 0.00001 0.00000 0.00001 1.19229 D31 -1.31900 0.00000 0.00002 -0.00000 0.00001 -1.31898 D32 -2.62187 0.00000 0.00001 0.00000 0.00001 -2.62185 D33 -2.98397 -0.00000 0.00001 0.00000 0.00001 -2.98396 D34 0.78793 0.00000 0.00001 -0.00000 0.00001 0.78795 D35 -0.51494 -0.00000 0.00001 0.00000 0.00001 -0.51493 D36 -0.87998 0.00000 0.00001 -0.00000 0.00001 -0.87997 D37 2.89192 0.00000 0.00002 -0.00000 0.00001 2.89194 D38 1.58905 0.00000 0.00001 0.00000 0.00001 1.58906 D39 -0.04480 0.00000 0.00000 0.00000 0.00000 -0.04480 D40 -2.56289 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0.00000 0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 0.00000 0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 0.00000 0.00000 3.13688 D97 -0.00384 0.00000 -0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D99 3.12777 0.00000 0.00000 0.00000 0.00000 3.12777 D100 -0.00892 0.00000 -0.00000 0.00000 0.00000 -0.00892 D101 -0.00135 -0.00000 -0.00000 0.00000 0.00000 -0.00135 D102 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D103 3.13538 0.00000 -0.00000 0.00000 0.00000 3.13538 D104 -0.00335 -0.00000 -0.00000 0.00000 0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D109 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.183124D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584645 5.330250 7.265218 2 9 0 -1.125416 7.963641 3.821209 3 9 0 3.877706 9.621054 3.833793 4 8 0 3.100396 5.639142 4.899516 5 1 0 3.273678 5.388921 3.970151 6 7 0 5.295557 7.402844 0.961019 7 7 0 4.412869 6.002109 2.487230 8 7 0 4.967165 7.072505 3.096491 9 7 0 2.037913 7.548860 8.475190 10 7 0 -0.336797 9.378619 15.477742 11 6 0 4.632026 6.248146 1.207806 12 6 0 5.484378 7.896152 2.171186 13 6 0 4.926706 7.188461 4.545414 14 6 0 3.519864 6.944320 5.056014 15 6 0 2.407637 8.020042 4.911259 16 6 0 1.048160 7.531969 4.566384 17 6 0 0.103980 8.391328 4.139978 18 6 0 0.340268 9.823145 4.264327 19 6 0 1.629377 10.190997 4.202184 20 6 0 2.656455 9.360460 4.347691 21 6 0 3.044773 7.597284 6.287413 22 6 0 2.261850 6.935263 7.351267 23 6 0 0.958183 5.544104 8.847042 24 6 0 1.299531 6.773126 9.341386 25 6 0 0.947519 7.316334 10.666805 26 6 0 0.338359 6.517521 11.643089 27 6 0 0.004337 7.043577 12.880742 28 6 0 0.282821 8.386625 13.160063 29 6 0 0.896384 9.193145 12.195977 30 6 0 1.225001 8.657221 10.959795 31 6 0 -0.060410 8.936583 14.444089 32 1 0 4.301023 5.570808 0.434175 33 1 0 5.970551 8.826991 2.424552 34 1 0 0.817724 6.479340 4.673709 35 1 0 -0.478051 10.458556 4.597175 36 1 0 3.667897 8.390611 6.688351 37 1 0 0.377317 4.763370 9.315548 38 1 0 0.129613 5.472154 11.442416 39 1 0 -0.466144 6.422514 13.634584 40 1 0 1.110347 10.232222 12.420008 41 1 0 1.700232 9.271557 10.204345 42 1 0 5.298537 8.173788 4.816164 43 1 0 5.571039 6.420341 4.982500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112766 0.000000 3 F 5.953470 5.270523 0.000000 4 O 2.826565 4.942017 4.194711 0.000000 5 H 3.703207 5.099352 4.277195 0.977934 0.000000 6 N 7.603252 7.051531 3.896613 4.841604 4.147138 7 N 5.592801 6.024925 3.898255 2.770100 1.967946 8 N 5.644040 6.199911 2.868037 2.964837 2.542762 9 N 2.567434 5.642538 5.405681 4.190626 5.146633 10 N 9.355575 11.768553 12.385570 11.734430 12.703459 11 C 6.842610 6.551408 4.340659 4.042956 3.195924 12 C 6.909482 6.812966 2.884604 4.268635 3.796008 13 C 4.692511 6.144393 2.743048 2.420989 2.510334 14 C 3.351250 4.913490 2.964250 1.379832 1.912845 15 C 3.667891 3.697818 2.425958 2.479665 2.925493 16 C 3.524073 2.337960 3.592672 2.811662 3.146598 17 C 4.618409 1.340128 3.980827 4.138833 4.369242 18 C 5.544361 2.408805 3.569267 5.052490 5.324827 19 C 5.745524 3.563025 2.348516 4.834206 5.081092 20 C 5.089532 4.065814 1.350353 3.788113 4.036908 21 C 2.868366 4.858689 3.287806 2.400765 3.209200 22 C 1.744156 4.999244 4.711378 2.897271 3.853170 23 C 1.714746 5.954372 7.090684 4.492335 5.400895 24 C 2.544338 6.145734 6.715003 4.925368 5.887567 25 C 3.990144 7.181799 7.783815 6.380398 7.346503 26 C 4.704103 8.087997 9.118332 7.340039 8.292394 27 C 6.080047 9.175946 10.173183 8.675137 9.634579 28 C 6.766488 9.453901 10.071063 9.150084 10.118593 29 C 6.301432 8.702648 8.888054 8.409932 9.369517 30 C 4.984775 7.547511 7.664576 7.025162 7.983357 31 C 8.200489 10.720374 11.338238 10.581243 11.550127 32 H 7.355252 6.829634 5.304818 4.624440 3.686686 33 H 7.409145 7.283459 2.645089 4.952334 4.634903 34 H 2.936749 2.589536 4.465346 2.442849 2.777718 35 H 6.137809 2.691804 4.500753 6.010278 6.337967 36 H 3.746802 5.601666 3.115527 3.330551 4.068681 37 H 2.445986 6.533582 8.117848 5.261509 6.111750 38 H 4.425634 8.115750 9.442071 7.187697 8.107207 39 H 6.779941 9.955503 11.187278 9.467592 10.414214 40 H 7.129246 9.169756 9.041841 9.034074 9.976856 41 H 4.917899 7.102067 6.741474 6.579978 7.511043 42 H 5.279827 6.503943 2.253529 3.356069 3.545600 43 H 4.721275 6.969425 3.798878 2.592534 2.714139 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624841 6.143114 0.000000 10 N 15.695934 14.237751 13.665488 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431142 12 C 1.320421 2.198957 1.342420 7.192996 14.599596 13 C 3.609695 2.430552 1.454119 4.890619 12.329520 14 C 4.486905 2.878172 2.439436 3.775236 11.375942 15 C 4.932080 3.737503 3.277560 3.613905 11.001282 16 C 5.572765 4.240828 4.210736 4.032204 11.152846 17 C 6.167281 5.196775 5.145749 4.821195 11.389202 18 C 6.428421 5.860416 5.507998 5.077967 11.242629 19 C 5.632035 5.313725 4.699827 5.040473 11.474494 20 C 4.718757 4.221945 3.484196 4.549807 11.525534 21 C 5.785698 4.342540 3.762043 2.408834 9.953408 22 C 7.089237 5.399678 5.043877 1.299943 8.874826 23 C 9.190053 7.252023 7.174733 2.307193 7.768311 24 C 9.305661 7.567483 7.248441 1.377413 6.864476 25 C 10.635563 8.980049 8.574769 2.458903 5.389583 26 C 11.809497 10.034791 9.735409 3.740017 4.831799 27 C 13.046298 11.337765 10.970966 4.878487 3.509017 28 C 13.225430 11.689849 11.177901 5.072497 2.596077 29 C 12.197630 10.807782 10.191615 4.225046 3.510715 30 C 10.868229 9.433795 8.851366 2.839463 4.834405 31 C 14.588760 13.099154 12.550669 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584421 16.196225 33 H 2.150754 3.226493 2.129907 7.328675 14.507677 34 H 5.889645 4.234797 4.478541 4.133279 11.245705 35 H 7.476199 6.944990 6.585421 5.462180 10.934942 36 H 6.035502 4.889718 4.040663 2.560896 9.709126 37 H 10.047590 8.027832 8.066938 3.350035 7.731954 38 H 11.843742 9.940950 9.778421 4.093745 5.635767 39 H 13.956271 12.175591 11.874122 5.844511 3.486046 40 H 12.523170 11.289844 10.572929 4.860288 3.488925 41 H 10.092449 8.809174 8.125902 2.464080 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119317 43 H 4.148917 2.782562 2.084950 5.094646 12.401775 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617669 1.516418 0.000000 15 C 4.669378 4.121854 2.677887 1.554085 0.000000 16 C 5.076647 5.054664 3.893785 2.587352 1.485036 17 C 5.804659 5.750654 4.986979 3.821154 2.457553 18 C 6.367270 5.878470 5.296791 4.361678 2.818460 19 C 5.790360 4.924661 4.472740 3.852774 2.412782 20 C 4.842340 3.857268 3.148128 2.661753 1.475208 21 C 5.490169 4.794195 2.596800 1.472554 1.574314 22 C 6.620573 6.175859 3.877935 2.617416 2.674255 23 C 8.505923 8.401525 6.079235 4.784841 4.870480 24 C 8.805468 8.377702 6.027458 4.829451 4.733785 25 C 10.207315 9.648565 7.302172 6.183553 5.979419 26 C 11.287305 10.867339 8.478212 7.327597 7.201181 27 C 12.581958 12.060362 9.681344 8.578762 8.381050 28 C 12.897485 12.167669 9.859688 8.845015 8.525960 29 C 11.973635 11.100824 8.876563 7.932145 7.531744 30 C 10.607203 9.795977 7.550110 6.561635 6.195919 31 C 14.298456 13.507454 11.221008 10.243213 9.889699 32 H 1.080210 3.134448 4.462126 4.884480 5.443156 33 H 3.150011 1.080287 2.876186 4.058930 4.419190 34 H 5.158957 5.481572 4.171696 2.768379 2.226661 35 H 7.438297 6.928339 6.317246 5.342631 3.791067 36 H 5.962892 4.893758 2.760786 2.185908 2.209894 37 H 9.275915 9.324071 7.023688 5.725013 5.841736 38 H 11.208083 10.977476 8.574757 7.378835 7.371373 39 H 13.433040 12.999608 10.596345 9.473775 9.322398 40 H 12.409213 11.385417 9.264897 8.416916 7.934608 41 H 9.933486 8.985718 6.839073 5.935689 5.484840 42 H 4.143982 2.665995 1.087397 2.175499 2.896547 43 H 3.893548 3.176321 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726962 4.044958 3.616472 2.649925 22 C 3.095913 4.133873 4.643441 4.573461 3.880562 23 C 4.720566 5.567118 6.300262 6.604455 6.139451 24 C 4.841455 5.576968 5.999945 6.180780 5.785546 25 C 6.105061 6.668331 6.902506 7.107738 6.857851 26 C 7.184196 7.737103 8.085375 8.398108 8.165703 27 C 8.393846 8.844621 9.059882 9.373600 9.231178 28 C 8.669920 9.021859 9.011161 9.236481 9.178257 29 C 7.809817 8.134491 7.976042 8.089111 8.044964 30 C 6.494088 6.916451 6.853571 6.941275 6.801730 31 C 10.038473 10.319837 10.226148 10.455886 10.464143 32 H 5.612702 6.269249 6.959886 6.533125 5.690489 33 H 5.522179 6.127736 6.006429 4.885312 3.868628 34 H 1.082889 2.109502 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478942 4.381291 4.359033 3.684831 2.728060 37 H 5.538026 6.326399 7.149653 7.561302 7.141941 38 H 7.236462 7.864339 8.396456 8.771416 8.475788 39 H 9.260468 9.713332 10.000816 10.371251 10.228810 40 H 8.305098 8.541695 8.202164 8.234302 8.265151 41 H 5.936158 6.332407 6.118625 6.072588 5.934869 42 H 4.305813 5.242898 5.254459 4.231883 2.933982 43 H 4.676035 5.872255 6.281387 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097035 4.721658 3.024830 2.507393 1.400824 27 C 7.281679 5.973541 4.407831 3.778586 2.421881 28 C 7.448809 6.305958 5.209432 4.268415 2.793507 29 C 6.486407 5.516678 4.953250 3.764002 2.421446 30 C 5.125056 4.130577 3.771792 2.484878 1.400292 31 C 8.829907 7.726985 6.623698 5.706800 4.231903 32 H 6.320218 7.339355 9.052714 9.475914 10.908692 33 H 4.999404 6.450242 8.783482 8.595312 9.769732 34 H 2.968769 3.076148 4.279148 4.701666 6.052653 35 H 4.842940 5.244585 6.654020 6.264961 6.981849 36 H 1.085542 2.129428 4.483871 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944257 38 H 6.291931 4.839899 2.725375 2.734147 2.161375 39 H 8.227245 6.869129 5.071575 4.655329 3.406622 40 H 6.949362 6.155325 5.896413 4.634550 3.406265 41 H 4.466916 3.730112 4.035693 2.673466 2.145541 42 H 2.752522 4.145137 6.480886 6.199317 7.341429 43 H 3.077338 4.102065 6.081193 6.113111 7.381806 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926388 13.249438 13.639025 12.769216 11.391951 33 H 11.047020 12.169971 12.157112 11.016441 9.767264 34 H 6.985950 8.266520 8.714474 7.997215 6.665127 35 H 8.114381 8.972863 8.842787 7.825096 6.828479 36 H 6.256494 7.319965 7.303548 6.217660 4.927886 37 H 2.914791 4.248420 5.283673 5.309351 4.310938 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599621 9.713050 9.737728 8.653304 7.387259 43 H 8.470762 9.682914 9.934991 9.031893 7.721382 31 32 33 34 35 31 C 0.000000 32 H 15.054177 0.000000 33 H 13.448188 4.165531 0.000000 34 H 10.112838 5.561695 6.092766 0.000000 35 H 9.972589 8.003761 6.997625 4.185577 0.000000 36 H 8.622635 6.889619 4.865452 3.979350 5.083138 37 H 6.626405 9.743009 9.761307 4.968419 7.445122 38 H 4.587856 11.772501 11.255814 6.877740 8.490629 39 H 2.672164 14.060658 13.148284 9.052560 9.897704 40 H 2.673248 13.250260 11.202919 8.612485 7.985671 41 H 4.602988 10.766424 8.885856 6.258054 6.131414 42 H 11.045230 5.193493 2.568674 4.792612 6.215873 43 H 11.294527 4.798116 3.534781 4.763700 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605905 2.255504 0.000000 39 H 8.319487 4.703005 2.462461 0.000000 40 H 6.540985 6.331141 4.957396 4.298185 0.000000 41 H 4.124317 4.781613 4.293615 4.957497 2.485961 42 H 2.492204 7.489580 8.827446 10.680030 8.921688 43 H 3.227048 6.963879 8.499334 10.550173 9.473370 41 42 43 41 H 0.000000 42 H 6.571559 0.000000 43 H 7.097904 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050955394 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals 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-41758.chk" B after Tr= 0.000016 -0.000007 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000074 -0.000044 0.000030 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2674. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2128 1821. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2691. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3293 2688. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001462 -0.000000423 -0.000000156 2 9 -0.000000626 -0.000002020 0.000000398 3 9 -0.000001735 0.000001342 -0.000000102 4 8 0.000000924 0.000000859 -0.000000260 5 1 0.000001245 0.000000893 -0.000000285 6 7 -0.000000625 0.000002525 -0.000000590 7 7 0.000000811 0.000001836 -0.000000401 8 7 -0.000000235 0.000002039 -0.000000295 9 7 0.000000265 -0.000000272 0.000000268 10 7 -0.000000230 -0.000002263 0.000000390 11 6 0.000000204 0.000001920 -0.000000262 12 6 -0.000000808 0.000002586 -0.000000185 13 6 -0.000000028 0.000002044 -0.000000358 14 6 0.000000305 0.000001060 -0.000000303 15 6 -0.000000481 0.000000176 0.000000042 16 6 -0.000000233 -0.000000587 0.000000147 17 6 -0.000000855 -0.000001107 0.000000304 18 6 -0.000001679 -0.000001061 0.000000357 19 6 -0.000002165 -0.000000205 0.000000262 20 6 -0.000001450 0.000000609 0.000000042 21 6 -0.000000111 0.000000674 -0.000000147 22 6 0.000000498 0.000000006 -0.000000074 23 6 0.000001646 -0.000000847 0.000000074 24 6 0.000000777 -0.000000731 0.000000014 25 6 0.000000611 -0.000001101 0.000000141 26 6 0.000001347 -0.000001489 -0.000000016 27 6 0.000001048 -0.000002037 0.000000150 28 6 0.000000193 -0.000001707 0.000000158 29 6 -0.000000381 -0.000001116 0.000000103 30 6 -0.000000264 -0.000001042 0.000000125 31 6 -0.000000055 -0.000001900 0.000000658 32 1 0.000000624 0.000001893 -0.000000418 33 1 -0.000001364 0.000002935 -0.000000370 34 1 0.000000482 -0.000000808 0.000000054 35 1 -0.000002195 -0.000001610 0.000000507 36 1 -0.000000584 0.000001108 -0.000000091 37 1 0.000002170 -0.000001347 -0.000000002 38 1 0.000001941 -0.000001660 0.000000109 39 1 0.000001537 -0.000002238 0.000000280 40 1 -0.000001146 -0.000001040 0.000000329 41 1 -0.000000772 -0.000000523 0.000000186 42 1 -0.000000591 0.000002224 -0.000000350 43 1 0.000000520 0.000002405 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002935 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 0.000000307 RMS 0.000000054 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 19 103 DE= -1.32D-11 DEPred=-2.18D-11 R= 6.04D-01 Trust test= 6.04D-01 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00108 0.00221 0.00379 0.01063 0.01131 Eigenvalues --- 0.01320 0.01576 0.01618 0.01692 0.01801 Eigenvalues --- 0.01853 0.01896 0.01978 0.02062 0.02094 Eigenvalues --- 0.02120 0.02147 0.02155 0.02189 0.02200 Eigenvalues --- 0.02209 0.02224 0.02277 0.02408 0.02437 Eigenvalues --- 0.02508 0.02566 0.02586 0.02626 0.02770 Eigenvalues --- 0.03306 0.03495 0.04780 0.05382 0.05815 Eigenvalues --- 0.05965 0.06111 0.06578 0.07353 0.07585 Eigenvalues --- 0.08245 0.09123 0.09453 0.10245 0.12280 Eigenvalues --- 0.13196 0.14271 0.15812 0.15889 0.15998 Eigenvalues --- 0.16005 0.16008 0.16016 0.16093 0.16147 Eigenvalues --- 0.16646 0.17008 0.17887 0.20809 0.21587 Eigenvalues --- 0.22007 0.22259 0.22892 0.23192 0.23797 Eigenvalues --- 0.23891 0.24360 0.24460 0.24599 0.24988 Eigenvalues --- 0.25126 0.25739 0.26110 0.27180 0.28662 Eigenvalues --- 0.29623 0.30036 0.31130 0.31666 0.33084 Eigenvalues --- 0.33253 0.33564 0.34371 0.34710 0.35019 Eigenvalues --- 0.35160 0.35278 0.35296 0.35410 0.35426 Eigenvalues --- 0.35467 0.35577 0.35666 0.35769 0.35951 Eigenvalues --- 0.36175 0.36373 0.37276 0.40146 0.42373 Eigenvalues --- 0.42517 0.43931 0.45804 0.46229 0.46410 Eigenvalues --- 0.47096 0.47855 0.48141 0.48988 0.49504 Eigenvalues --- 0.50873 0.51393 0.52104 0.53061 0.54284 Eigenvalues --- 0.55274 0.55667 0.57210 0.59202 0.61050 Eigenvalues --- 0.64866 0.67674 1.30057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-5.81580379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32584 0.67416 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 0.00000 2.55180 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 0.00000 -0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 2.45654 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-0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.659962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584608 5.330268 7.265203 2 9 0 -1.125414 7.963668 3.821191 3 9 0 3.877716 9.621055 3.833792 4 8 0 3.100384 5.639147 4.899515 5 1 0 3.273678 5.388919 3.970155 6 7 0 5.295561 7.402825 0.961026 7 7 0 4.412891 6.002085 2.487242 8 7 0 4.967170 7.072493 3.096498 9 7 0 2.037910 7.548863 8.475191 10 7 0 -0.336781 9.378601 15.477755 11 6 0 4.632046 6.248118 1.207816 12 6 0 5.484372 7.896143 2.171190 13 6 0 4.926704 7.188456 4.545420 14 6 0 3.519857 6.944324 5.056014 15 6 0 2.407636 8.020049 4.911253 16 6 0 1.048158 7.531983 4.566370 17 6 0 0.103983 8.391349 4.139965 18 6 0 0.340278 9.823164 4.264320 19 6 0 1.629390 10.191009 4.202180 20 6 0 2.656463 9.360467 4.347687 21 6 0 3.044764 7.597290 6.287410 22 6 0 2.261835 6.935272 7.351262 23 6 0 0.958155 5.544118 8.847031 24 6 0 1.299520 6.773131 9.341383 25 6 0 0.947518 7.316333 10.666806 26 6 0 0.338404 6.517504 11.643105 27 6 0 0.004386 7.043556 12.880762 28 6 0 0.282830 8.386614 13.160071 29 6 0 0.896348 9.193151 12.195969 30 6 0 1.224960 8.657231 10.959784 31 6 0 -0.060397 8.936568 14.444100 32 1 0 4.301055 5.570773 0.434188 33 1 0 5.970530 8.826990 2.424552 34 1 0 0.817717 6.479354 4.673690 35 1 0 -0.478037 10.458578 4.597170 36 1 0 3.667888 8.390616 6.688350 37 1 0 0.377275 4.763390 9.315532 38 1 0 0.129694 5.472128 11.442442 39 1 0 -0.466058 6.422480 13.634617 40 1 0 1.110279 10.232236 12.419991 41 1 0 1.700157 9.271580 10.204322 42 1 0 5.298537 8.173783 4.816168 43 1 0 5.571031 6.420335 4.982514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112753 0.000000 3 F 5.953468 5.270522 0.000000 4 O 2.826564 4.942018 4.194711 0.000000 5 H 3.703207 5.099366 4.277199 0.977935 0.000000 6 N 7.603244 7.051525 3.896616 4.841597 4.147129 7 N 5.592802 6.024952 3.898276 2.770101 1.967945 8 N 5.644039 6.199915 2.868045 2.964834 2.542756 9 N 2.567434 5.642552 5.405687 4.190623 5.146633 10 N 9.355573 11.768579 12.385581 11.734427 12.703458 11 C 6.842606 6.551426 4.340676 4.042954 3.195919 12 C 6.909474 6.812953 2.884599 4.268628 3.795999 13 C 4.692514 6.144395 2.743051 2.420989 2.510330 14 C 3.351251 4.913491 2.964250 1.379832 1.912845 15 C 3.667885 3.697818 2.425959 2.479664 2.925498 16 C 3.524064 2.337960 3.592672 2.811662 3.146607 17 C 4.618396 1.340128 3.980827 4.138834 4.369254 18 C 5.544346 2.408805 3.569267 5.052490 5.324838 19 C 5.745513 3.563024 2.348516 4.834206 5.081101 20 C 5.089526 4.065813 1.350353 3.788113 4.036914 21 C 2.868366 4.858688 3.287807 2.400764 3.209202 22 C 1.744156 4.999246 4.711380 2.897269 3.853170 23 C 1.714746 5.954372 7.090685 4.492333 5.400894 24 C 2.544337 6.145747 6.715007 4.925365 5.887566 25 C 3.990143 7.181820 7.783822 6.380394 7.346502 26 C 4.704102 8.088046 9.118340 7.340030 8.292388 27 C 6.080046 9.175995 10.173193 8.675129 9.634574 28 C 6.766487 9.453925 10.071073 9.150080 10.118592 29 C 6.301430 8.702647 8.888063 8.409932 9.369520 30 C 4.984773 7.547503 7.664583 7.025162 7.983360 31 C 8.200488 10.720401 11.338249 10.581239 11.550126 32 H 7.355249 6.829664 5.304839 4.624439 3.686683 33 H 7.409135 7.283430 2.645065 4.952326 4.634893 34 H 2.936744 2.589537 4.465345 2.442849 2.777725 35 H 6.137791 2.691805 4.500753 6.010276 6.337977 36 H 3.746805 5.601663 3.115527 3.330551 4.068681 37 H 2.445986 6.533577 8.117848 5.261508 6.111750 38 H 4.425633 8.115820 9.442077 7.187683 8.107197 39 H 6.779940 9.955568 11.187288 9.467582 10.414207 40 H 7.129244 9.169737 9.041850 9.034076 9.976861 41 H 4.917897 7.102031 6.741479 6.579983 7.511050 42 H 5.279831 6.503943 2.253529 3.356070 3.545597 43 H 4.721279 6.969428 3.798879 2.592536 2.714133 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624846 6.143112 0.000000 10 N 15.695936 14.237755 13.665488 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825357 15.431147 12 C 1.320421 2.198957 1.342420 7.192991 14.599594 13 C 3.609695 2.430551 1.454119 4.890615 12.329515 14 C 4.486900 2.878179 2.439435 3.775236 11.375942 15 C 4.932076 3.737520 3.277562 3.613913 11.001293 16 C 5.572757 4.240848 4.210737 4.032217 11.152864 17 C 6.167278 5.196803 5.145754 4.821207 11.389224 18 C 6.428423 5.860446 5.508006 5.077975 11.242649 19 C 5.632039 5.313753 4.699835 5.040481 11.474512 20 C 4.718758 4.221969 3.484202 4.549814 11.525547 21 C 5.785696 4.342549 3.762044 2.408835 9.953409 22 C 7.089233 5.399683 5.043876 1.299943 8.874827 23 C 9.190047 7.252024 7.174731 2.307193 7.768309 24 C 9.305656 7.567486 7.248438 1.377413 6.864475 25 C 10.635560 8.980052 8.574767 2.458903 5.389583 26 C 11.809488 10.034786 9.735398 3.740013 4.831800 27 C 13.046291 11.337762 10.970956 4.878485 3.509018 28 C 13.225430 11.689853 11.177900 5.072497 2.596077 29 C 12.197635 10.807792 10.191622 4.225049 3.510714 30 C 10.868234 9.433805 8.851373 2.839467 4.834405 31 C 14.588761 13.099158 12.550668 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584427 16.196234 33 H 2.150753 3.226493 2.129907 7.328666 14.507672 34 H 5.889631 4.234810 4.478538 4.133295 11.245724 35 H 7.476203 6.945020 6.585428 5.462187 10.934964 36 H 6.035503 4.889726 4.040666 2.560894 9.709126 37 H 10.047583 8.027833 8.066937 3.350035 7.731950 38 H 11.843727 9.940938 9.778401 4.093738 5.635768 39 H 13.956262 12.175584 11.874107 5.844508 3.486047 40 H 12.523180 11.289859 10.572942 4.860292 3.488925 41 H 10.092458 8.809191 8.125917 2.464087 5.654172 42 H 3.931476 3.305228 2.068794 4.940715 12.119317 43 H 4.148920 2.782554 2.084950 5.094635 12.401760 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065746 3.617663 1.516418 0.000000 15 C 4.669388 4.121844 2.677888 1.554084 0.000000 16 C 5.076657 5.054651 3.893786 2.587353 1.485036 17 C 5.804678 5.750642 4.986981 3.821155 2.457553 18 C 6.367295 5.878461 5.296792 4.361677 2.818459 19 C 5.790384 4.924654 4.472742 3.852774 2.412782 20 C 4.842358 3.857260 3.148130 2.661752 1.475209 21 C 5.490173 4.794191 2.596800 1.472554 1.574314 22 C 6.620574 6.175853 3.877934 2.617416 2.674256 23 C 8.505921 8.401518 6.079234 4.784841 4.870481 24 C 8.805468 8.377696 6.027455 4.829450 4.733791 25 C 10.207317 9.648560 7.302166 6.183551 5.979428 26 C 11.287301 10.867327 8.478195 7.327591 7.201194 27 C 12.581956 12.060351 9.681329 8.578757 8.381064 28 C 12.897489 12.167666 9.859683 8.845014 8.525970 29 C 11.973644 11.100828 8.876568 7.932149 7.531750 30 C 10.607211 9.795980 7.550117 6.561639 6.195923 31 C 14.298461 13.507452 11.221004 10.243213 9.889710 32 H 1.080210 3.134448 4.462126 4.884484 5.443170 33 H 3.150011 1.080287 2.876187 4.058919 4.419169 34 H 5.158958 5.481556 4.171696 2.768380 2.226661 35 H 7.438322 6.928331 6.317246 5.342629 3.791066 36 H 5.962897 4.893756 2.760788 2.185908 2.209894 37 H 9.275911 9.324065 7.023689 5.725014 5.841735 38 H 11.208073 10.977455 8.574730 7.378823 7.371388 39 H 13.433035 12.999594 10.596324 9.473767 9.322415 40 H 12.409226 11.385426 9.264910 8.416923 7.934611 41 H 9.933499 8.985728 6.839092 5.935698 5.484837 42 H 4.143983 2.665994 1.087397 2.175499 2.896547 43 H 3.893545 3.176328 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726961 4.044953 3.616469 2.649923 22 C 3.095917 4.133874 4.643438 4.573460 3.880563 23 C 4.720568 5.567118 6.300257 6.604453 6.139452 24 C 4.841465 5.576978 5.999951 6.180786 5.785551 25 C 6.105076 6.668348 6.902519 7.107749 6.857860 26 C 7.184225 7.737141 8.085410 8.398133 8.165718 27 C 8.393875 8.844659 9.059918 9.373627 9.231195 28 C 8.669937 9.021880 9.011179 9.236496 9.178269 29 C 7.809821 8.134490 7.976038 8.089112 8.044969 30 C 6.494089 6.916445 6.853561 6.941272 6.801733 31 C 10.038491 10.319859 10.226168 10.455904 10.464156 32 H 5.612719 6.269278 6.959921 6.533157 5.690513 33 H 5.522154 6.127708 6.006401 4.885285 3.868603 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478942 4.381288 4.359026 3.684825 2.728057 37 H 5.538025 6.326394 7.149645 7.561296 7.141939 38 H 7.236501 7.864393 8.396505 8.771449 8.475806 39 H 9.260504 9.713382 10.000864 10.371286 10.228830 40 H 8.305094 8.541682 8.202146 8.234293 8.265153 41 H 5.936144 6.332378 6.118590 6.072567 5.934863 42 H 4.305814 5.242898 5.254458 4.231882 2.933982 43 H 4.676036 5.872256 6.281387 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423266 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097031 4.721656 3.024831 2.507392 1.400824 27 C 7.281676 5.973539 4.407831 3.778585 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486411 5.516680 4.953246 3.764001 2.421446 30 C 5.125060 4.130579 3.771788 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320225 7.339359 9.052713 9.475917 10.908697 33 H 4.999395 6.450232 8.783473 8.595302 9.769723 34 H 2.968772 3.076155 4.279155 4.701680 6.052671 35 H 4.842934 5.244580 6.654013 6.264965 6.981862 36 H 1.085542 2.129428 4.483872 3.906918 4.937875 37 H 4.931126 3.482383 1.080023 2.211394 2.944255 38 H 6.291923 4.839893 2.725379 2.734146 2.161375 39 H 8.227241 6.869127 5.071575 4.655328 3.406622 40 H 6.949368 6.155328 5.896409 4.634549 3.406265 41 H 4.466924 3.730117 4.035688 2.673466 2.145541 42 H 2.752525 4.145138 6.480889 6.199317 7.341427 43 H 3.077337 4.102061 6.081190 6.113101 7.381792 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926388 13.249440 13.639031 12.769227 11.391960 33 H 11.047004 12.169957 12.157106 11.016442 9.767264 34 H 6.985982 8.266551 8.714494 7.997222 6.665132 35 H 8.114422 8.972904 8.842806 7.825088 6.828464 36 H 6.256485 7.319958 7.303547 6.217666 4.927893 37 H 2.914794 4.248420 5.283668 5.309344 4.310932 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599607 9.713039 9.737727 8.653314 7.387271 43 H 8.470732 9.682885 9.934976 9.031893 7.721385 31 32 33 34 35 31 C 0.000000 32 H 15.054185 0.000000 33 H 13.448183 4.165531 0.000000 34 H 10.112858 5.561703 6.092742 0.000000 35 H 9.972611 8.003798 6.997597 4.185578 0.000000 36 H 8.622635 6.889627 4.865445 3.979353 5.083129 37 H 6.626400 9.743006 9.761299 4.968422 7.445110 38 H 4.587856 11.772495 11.255790 6.877782 8.490688 39 H 2.672165 14.060657 13.148266 9.052597 9.897761 40 H 2.673248 13.250274 11.202926 8.612485 7.985644 41 H 4.602988 10.766437 8.885864 6.258044 6.131366 42 H 11.045229 5.193494 2.568673 4.792613 6.215872 43 H 11.294512 4.798111 3.534793 4.763701 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557606 0.000000 38 H 6.605890 2.255516 0.000000 39 H 8.319477 4.703008 2.462462 0.000000 40 H 6.540997 6.331133 4.957396 4.298186 0.000000 41 H 4.124333 4.781604 4.293615 4.957498 2.485961 42 H 2.492208 7.489584 8.827423 10.680012 8.921707 43 H 3.227047 6.963878 8.499289 10.550134 9.473381 41 42 43 41 H 0.000000 42 H 6.571583 0.000000 43 H 7.097925 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256886 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7046563540 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000058 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2494. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3449 2670. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2494. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2303 1638. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001584 -0.000000524 -0.000000049 2 9 -0.000000535 -0.000001957 0.000000437 3 9 -0.000001642 0.000001386 -0.000000128 4 8 0.000001146 0.000000773 -0.000000534 5 1 0.000001104 0.000000954 -0.000000034 6 7 -0.000000503 0.000002570 -0.000000262 7 7 0.000000383 0.000001695 -0.000000297 8 7 0.000000141 0.000002219 -0.000000355 9 7 0.000000152 -0.000000116 -0.000000020 10 7 -0.000000216 -0.000002259 0.000000482 11 6 0.000000280 0.000002164 -0.000000462 12 6 -0.000000814 0.000002537 -0.000000568 13 6 -0.000000005 0.000002109 -0.000000365 14 6 0.000000068 0.000000698 -0.000000089 15 6 -0.000000382 0.000000570 0.000000049 16 6 -0.000000242 -0.000000604 0.000000113 17 6 -0.000000959 -0.000001358 0.000000292 18 6 -0.000001839 -0.000000810 0.000000312 19 6 -0.000001970 -0.000000266 0.000000306 20 6 -0.000001697 0.000000452 0.000000115 21 6 -0.000000040 0.000000732 -0.000000209 22 6 0.000000451 0.000000015 0.000000031 23 6 0.000001548 -0.000000969 -0.000000079 24 6 0.000000957 -0.000000705 0.000000028 25 6 0.000000626 -0.000001041 0.000000082 26 6 0.000001264 -0.000001604 0.000000134 27 6 0.000000999 -0.000001907 0.000000259 28 6 0.000000183 -0.000001699 0.000000319 29 6 -0.000000446 -0.000001142 0.000000247 30 6 -0.000000239 -0.000000923 0.000000150 31 6 -0.000000042 -0.000001979 0.000000291 32 1 0.000000574 0.000001842 -0.000000334 33 1 -0.000001332 0.000002769 -0.000000315 34 1 0.000000479 -0.000000733 0.000000063 35 1 -0.000002198 -0.000001677 0.000000477 36 1 -0.000000590 0.000000970 -0.000000088 37 1 0.000002200 -0.000001344 -0.000000006 38 1 0.000001947 -0.000001639 0.000000098 39 1 0.000001570 -0.000002196 0.000000223 40 1 -0.000001138 -0.000001100 0.000000316 41 1 -0.000000737 -0.000000557 0.000000177 42 1 -0.000000645 0.000002248 -0.000000310 43 1 0.000000553 0.000002403 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002769 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 0.000000240 RMS 0.000000042 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 19 104 DE= -1.59D-11 DEPred=-2.66D-11 R= 5.98D-01 Trust test= 5.98D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00129 0.00235 0.00340 0.01057 0.01132 Eigenvalues --- 0.01308 0.01578 0.01617 0.01706 0.01802 Eigenvalues --- 0.01848 0.01895 0.01977 0.02056 0.02094 Eigenvalues --- 0.02117 0.02146 0.02156 0.02190 0.02200 Eigenvalues --- 0.02209 0.02222 0.02276 0.02398 0.02439 Eigenvalues --- 0.02509 0.02564 0.02584 0.02627 0.02757 Eigenvalues --- 0.03307 0.03502 0.04751 0.05358 0.05809 Eigenvalues --- 0.05960 0.06068 0.06593 0.07325 0.07557 Eigenvalues --- 0.08248 0.09129 0.09417 0.10352 0.12390 Eigenvalues --- 0.13137 0.14282 0.15811 0.15891 0.15995 Eigenvalues --- 0.16005 0.16007 0.16012 0.16086 0.16137 Eigenvalues --- 0.16618 0.16999 0.17902 0.20800 0.21679 Eigenvalues --- 0.22019 0.22316 0.22889 0.23174 0.23805 Eigenvalues --- 0.23893 0.24371 0.24469 0.24592 0.24982 Eigenvalues --- 0.25140 0.25696 0.26120 0.27121 0.28674 Eigenvalues --- 0.29640 0.30052 0.31008 0.31637 0.33096 Eigenvalues --- 0.33245 0.33543 0.34358 0.34711 0.35018 Eigenvalues --- 0.35162 0.35275 0.35292 0.35411 0.35426 Eigenvalues --- 0.35466 0.35573 0.35661 0.35769 0.35952 Eigenvalues --- 0.36147 0.36379 0.37257 0.40047 0.42317 Eigenvalues --- 0.42517 0.43923 0.45805 0.46205 0.46437 Eigenvalues --- 0.47092 0.47859 0.48170 0.48904 0.49362 Eigenvalues --- 0.50967 0.51243 0.52100 0.53123 0.54278 Eigenvalues --- 0.55277 0.55672 0.57195 0.59168 0.61016 Eigenvalues --- 0.64852 0.67718 1.30057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.95319119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.28629574D-03 Skip linear search -- no minimum in search direction. 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 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 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2.04095 -0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 0.00000 0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 -0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 0.00000 0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 -0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27656 0.00000 0.00000 -0.00000 -0.00000 2.27655 A8 1.95004 -0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 -0.00000 0.00000 -0.00000 -0.00000 1.87436 A20 1.91286 0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97809 -0.00000 0.00000 -0.00000 -0.00000 1.97809 A22 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00005 0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 -0.00000 0.00000 -0.00000 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0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12777 0.00000 0.00000 0.00000 0.00000 3.12777 D100 -0.00893 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13538 -0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 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=-7.247440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584639 5.330253 7.265215 2 9 0 -1.125416 7.963653 3.821211 3 9 0 3.877709 9.621053 3.833790 4 8 0 3.100392 5.639143 4.899515 5 1 0 3.273677 5.388920 3.970151 6 7 0 5.295557 7.402838 0.961020 7 7 0 4.412870 6.002104 2.487231 8 7 0 4.967166 7.072501 3.096491 9 7 0 2.037915 7.548860 8.475191 10 7 0 -0.336803 9.378617 15.477741 11 6 0 4.632025 6.248140 1.207807 12 6 0 5.484378 7.896147 2.171186 13 6 0 4.926706 7.188458 4.545414 14 6 0 3.519863 6.944321 5.056014 15 6 0 2.407638 8.020044 4.911258 16 6 0 1.048160 7.531974 4.566382 17 6 0 0.103981 8.391336 4.139980 18 6 0 0.340273 9.823153 4.264331 19 6 0 1.629383 10.191001 4.202187 20 6 0 2.656459 9.360462 4.347691 21 6 0 3.044773 7.597285 6.287412 22 6 0 2.261848 6.935265 7.351266 23 6 0 0.958180 5.544106 8.847040 24 6 0 1.299531 6.773126 9.341386 25 6 0 0.947520 7.316333 10.666805 26 6 0 0.338377 6.517515 11.643094 27 6 0 0.004352 7.043570 12.880748 28 6 0 0.282820 8.386623 13.160063 29 6 0 0.896368 9.193148 12.195971 30 6 0 1.224986 8.657224 10.959790 31 6 0 -0.060414 8.936581 14.444089 32 1 0 4.301022 5.570803 0.434176 33 1 0 5.970550 8.826986 2.424551 34 1 0 0.817722 6.479345 4.673704 35 1 0 -0.478043 10.458565 4.597183 36 1 0 3.667897 8.390612 6.688350 37 1 0 0.377310 4.763374 9.315545 38 1 0 0.129645 5.472144 11.442426 39 1 0 -0.466116 6.422503 13.634594 40 1 0 1.110317 10.232229 12.419998 41 1 0 1.700205 9.271565 10.204335 42 1 0 5.298539 8.173784 4.816164 43 1 0 5.571037 6.420336 4.982502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112764 0.000000 3 F 5.953471 5.270522 0.000000 4 O 2.826563 4.942018 4.194711 0.000000 5 H 3.703207 5.099358 4.277195 0.977934 0.000000 6 N 7.603249 7.051532 3.896611 4.841602 4.147136 7 N 5.592799 6.024930 3.898257 2.770099 1.967945 8 N 5.644039 6.199913 2.868038 2.964836 2.542760 9 N 2.567434 5.642538 5.405685 4.190625 5.146633 10 N 9.355574 11.768548 12.385575 11.734430 12.703459 11 C 6.842608 6.551412 4.340660 4.042955 3.195922 12 C 6.909479 6.812966 2.884603 4.268633 3.796006 13 C 4.692511 6.144394 2.743050 2.420989 2.510333 14 C 3.351250 4.913491 2.964251 1.379832 1.912845 15 C 3.667890 3.697818 2.425958 2.479664 2.925494 16 C 3.524072 2.337960 3.592672 2.811662 3.146601 17 C 4.618406 1.340128 3.980827 4.138833 4.369247 18 C 5.544357 2.408805 3.569267 5.052490 5.324831 19 C 5.745522 3.563025 2.348516 4.834206 5.081095 20 C 5.089532 4.065813 1.350353 3.788113 4.036910 21 C 2.868366 4.858688 3.287808 2.400765 3.209201 22 C 1.744156 4.999243 4.711380 2.897270 3.853170 23 C 1.714746 5.954371 7.090686 4.492334 5.400894 24 C 2.544337 6.145734 6.715006 4.925367 5.887567 25 C 3.990144 7.181799 7.783819 6.380397 7.346502 26 C 4.704103 8.088007 9.118336 7.340036 8.292392 27 C 6.080047 9.175954 10.173188 8.675135 9.634578 28 C 6.766488 9.453898 10.071068 9.150083 10.118593 29 C 6.301431 8.702636 8.888058 8.409932 9.369518 30 C 4.984774 7.547499 7.664580 7.025162 7.983358 31 C 8.200489 10.720371 11.338243 10.581242 11.550127 32 H 7.355250 6.829639 5.304818 4.624439 3.686684 33 H 7.409142 7.283457 2.645086 4.952332 4.634901 34 H 2.936750 2.589537 4.465345 2.442849 2.777719 35 H 6.137804 2.691804 4.500753 6.010277 6.337971 36 H 3.746803 5.601664 3.115529 3.330552 4.068681 37 H 2.445986 6.533580 8.117849 5.261509 6.111750 38 H 4.425633 8.115769 9.442075 7.187692 8.107204 39 H 6.779941 9.955516 11.187283 9.467589 10.414212 40 H 7.129245 9.169737 9.041845 9.034075 9.976857 41 H 4.917898 7.102045 6.741477 6.579980 7.511045 42 H 5.279827 6.503944 2.253531 3.356069 3.545599 43 H 4.721274 6.969426 3.798880 2.592534 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624842 6.143113 0.000000 10 N 15.695935 14.237752 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431143 12 C 1.320421 2.198957 1.342420 7.192996 14.599598 13 C 3.609695 2.430552 1.454119 4.890619 12.329521 14 C 4.486904 2.878173 2.439436 3.775236 11.375943 15 C 4.932078 3.737505 3.277560 3.613907 11.001284 16 C 5.572763 4.240830 4.210736 4.032206 11.152846 17 C 6.167282 5.196781 5.145752 4.821195 11.389199 18 C 6.428424 5.860422 5.508001 5.077965 11.242624 19 C 5.632037 5.313730 4.699830 5.040473 11.474493 20 C 4.718757 4.221949 3.484198 4.549808 11.525536 21 C 5.785697 4.342542 3.762043 2.408835 9.953409 22 C 7.089236 5.399678 5.043876 1.299943 8.874827 23 C 9.190051 7.252022 7.174732 2.307193 7.768310 24 C 9.305659 7.567482 7.248440 1.377413 6.864476 25 C 10.635562 8.980049 8.574769 2.458903 5.389583 26 C 11.809494 10.034788 9.735406 3.740015 4.831800 27 C 13.046296 11.337763 10.970963 4.878486 3.509017 28 C 13.225431 11.689849 11.177902 5.072498 2.596077 29 C 12.197632 10.807784 10.191619 4.225047 3.510715 30 C 10.868231 9.433797 8.851369 2.839464 4.834405 31 C 14.588761 13.099155 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584421 16.196226 33 H 2.150753 3.226493 2.129907 7.328674 14.507680 34 H 5.889641 4.234797 4.478540 4.133284 11.245707 35 H 7.476203 6.944996 6.585424 5.462176 10.934934 36 H 6.035502 4.889719 4.040664 2.560896 9.709128 37 H 10.047587 8.027831 8.066937 3.350035 7.731953 38 H 11.843737 9.940945 9.778414 4.093743 5.635767 39 H 13.956268 12.175588 11.874118 5.844510 3.486047 40 H 12.523173 11.289848 10.572935 4.860289 3.488926 41 H 10.092452 8.809178 8.125907 2.464082 5.654173 42 H 3.931476 3.305228 2.068794 4.940717 12.119321 43 H 4.148918 2.782561 2.084950 5.094644 12.401776 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617668 1.516418 0.000000 15 C 4.669378 4.121852 2.677887 1.554084 0.000000 16 C 5.076647 5.054662 3.893785 2.587352 1.485036 17 C 5.804663 5.750654 4.986980 3.821154 2.457553 18 C 6.367276 5.878471 5.296791 4.361677 2.818460 19 C 5.790365 4.924662 4.472741 3.852774 2.412782 20 C 4.842343 3.857267 3.148129 2.661753 1.475209 21 C 5.490169 4.794195 2.596800 1.472554 1.574314 22 C 6.620572 6.175858 3.877935 2.617416 2.674255 23 C 8.505921 8.401523 6.079234 4.784841 4.870481 24 C 8.805467 8.377701 6.027457 4.829451 4.733787 25 C 10.207314 9.648565 7.302171 6.183552 5.979421 26 C 11.287303 10.867336 8.478207 7.327595 7.201185 27 C 12.581956 12.060360 9.681340 8.578760 8.381053 28 C 12.897485 12.167669 9.859688 8.845015 8.525961 29 C 11.973637 11.100827 8.876567 7.932147 7.531744 30 C 10.607205 9.795980 7.550114 6.561637 6.195919 31 C 14.298457 13.507455 11.221010 10.243214 9.889701 32 H 1.080210 3.134448 4.462126 4.884480 5.443156 33 H 3.150011 1.080287 2.876186 4.058928 4.419186 34 H 5.158954 5.481569 4.171696 2.768380 2.226661 35 H 7.438303 6.928341 6.317246 5.342630 3.791067 36 H 5.962893 4.893758 2.760788 2.185908 2.209894 37 H 9.275913 9.324069 7.023687 5.725013 5.841736 38 H 11.208079 10.977470 8.574748 7.378831 7.371377 39 H 13.433038 12.999605 10.596340 9.473772 9.322403 40 H 12.409216 11.385422 9.264904 8.416919 7.934607 41 H 9.933489 8.985723 6.839081 5.935692 5.484837 42 H 4.143982 2.665994 1.087397 2.175500 2.896547 43 H 3.893548 3.176323 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636792 3.726961 4.044955 3.616470 2.649924 22 C 3.095914 4.133872 4.643438 4.573460 3.880563 23 C 4.720567 5.567117 6.300259 6.604454 6.139452 24 C 4.841457 5.576968 5.999944 6.180780 5.785547 25 C 6.105063 6.668331 6.902504 7.107738 6.857853 26 C 7.184204 7.737110 8.085381 8.398113 8.165707 27 C 8.393852 8.844627 9.059887 9.373605 9.231182 28 C 8.669921 9.021857 9.011158 9.236480 9.178259 29 C 7.809813 8.134481 7.976030 8.089105 8.044963 30 C 6.494084 6.916441 6.853559 6.941269 6.801729 31 C 10.038474 10.319835 10.226144 10.455886 10.464145 32 H 5.612703 6.269254 6.959893 6.533130 5.690492 33 H 5.522175 6.127734 6.006427 4.885310 3.868625 34 H 1.082889 2.109502 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381289 4.359028 3.684827 2.728059 37 H 5.538027 6.326397 7.149650 7.561300 7.141941 38 H 7.236474 7.864354 8.396468 8.771425 8.475794 39 H 9.260477 9.713342 10.000825 10.371259 10.228815 40 H 8.305091 8.541680 8.202147 8.234291 8.265149 41 H 5.936149 6.332389 6.118604 6.072575 5.934864 42 H 4.305814 5.242899 5.254459 4.231884 2.933983 43 H 4.676035 5.872255 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097033 4.721657 3.024830 2.507392 1.400824 27 C 7.281678 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209431 4.268415 2.793507 29 C 6.486409 5.516679 4.953248 3.764002 2.421446 30 C 5.125057 4.130578 3.771790 2.484877 1.400292 31 C 8.829908 7.726985 6.623698 5.706800 4.231903 32 H 6.320219 7.339355 9.052712 9.475913 10.908691 33 H 4.999403 6.450240 8.783480 8.595311 9.769731 34 H 2.968770 3.076151 4.279151 4.701670 6.052657 35 H 4.842936 5.244581 6.654016 6.264958 6.981845 36 H 1.085542 2.129428 4.483872 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291929 4.839897 2.725376 2.734147 2.161375 39 H 8.227244 6.869128 5.071575 4.655329 3.406622 40 H 6.949364 6.155326 5.896412 4.634550 3.406265 41 H 4.466919 3.730113 4.035691 2.673466 2.145541 42 H 2.752523 4.145137 6.480887 6.199318 7.341430 43 H 3.077338 4.102063 6.081191 6.113108 7.381803 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724329 32 H 11.926386 13.249437 13.639025 12.769217 11.391951 33 H 11.047017 12.169969 12.157113 11.016445 9.767267 34 H 6.985959 8.266528 8.714477 7.997213 6.665126 35 H 8.114388 8.972867 8.842781 7.825080 6.828463 36 H 6.256492 7.319964 7.303549 6.217663 4.927890 37 H 2.914792 4.248419 5.283671 5.309348 4.310936 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873379 3.395354 2.149167 1.083494 42 H 8.599617 9.713049 9.737730 8.653310 7.387266 43 H 8.470754 9.682907 9.934990 9.031897 7.721386 31 32 33 34 35 31 C 0.000000 32 H 15.054177 0.000000 33 H 13.448190 4.165531 0.000000 34 H 10.112841 5.561693 6.092762 0.000000 35 H 9.972583 8.003769 6.997624 4.185577 0.000000 36 H 8.622637 6.889620 4.865451 3.979352 5.083133 37 H 6.626403 9.743006 9.761305 4.968421 7.445117 38 H 4.587856 11.772497 11.255808 6.877754 8.490644 39 H 2.672165 14.060656 13.148280 9.052570 9.897714 40 H 2.673249 13.250261 11.202925 8.612481 7.985647 41 H 4.602989 10.766425 8.885862 6.258047 6.131386 42 H 11.045233 5.193493 2.568673 4.792613 6.215873 43 H 11.294527 4.798116 3.534783 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605900 2.255508 0.000000 39 H 8.319485 4.703006 2.462461 0.000000 40 H 6.540991 6.331138 4.957396 4.298185 0.000000 41 H 4.124323 4.781610 4.293615 4.957497 2.485962 42 H 2.492206 7.489581 8.827439 10.680026 8.921698 43 H 3.227049 6.963877 8.499320 10.550162 9.473379 41 42 43 41 H 0.000000 42 H 6.571569 0.000000 43 H 7.097914 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050910433 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000043 -0.000029 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1156 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1794 1303. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001503 -0.000000372 -0.000000127 2 9 -0.000000690 -0.000002011 0.000000381 3 9 -0.000001774 0.000001356 -0.000000024 4 8 0.000001032 0.000000848 -0.000000227 5 1 0.000001176 0.000000937 -0.000000260 6 7 -0.000000602 0.000002499 -0.000000553 7 7 0.000000735 0.000001856 -0.000000394 8 7 -0.000000123 0.000002029 -0.000000366 9 7 0.000000278 -0.000000202 0.000000176 10 7 -0.000000214 -0.000002240 0.000000490 11 6 0.000000227 0.000001991 -0.000000290 12 6 -0.000000866 0.000002605 -0.000000245 13 6 -0.000000057 0.000002026 -0.000000334 14 6 0.000000295 0.000001039 -0.000000268 15 6 -0.000000577 0.000000297 0.000000062 16 6 -0.000000224 -0.000000583 0.000000161 17 6 -0.000000705 -0.000001225 0.000000296 18 6 -0.000001862 -0.000000954 0.000000366 19 6 -0.000002053 -0.000000253 0.000000279 20 6 -0.000001402 0.000000490 -0.000000003 21 6 -0.000000094 0.000000621 -0.000000182 22 6 0.000000499 -0.000000022 -0.000000149 23 6 0.000001561 -0.000000922 0.000000019 24 6 0.000000817 -0.000000743 0.000000045 25 6 0.000000608 -0.000001085 0.000000120 26 6 0.000001287 -0.000001566 0.000000182 27 6 0.000001150 -0.000001720 0.000000298 28 6 0.000000178 -0.000001626 0.000000374 29 6 -0.000000593 -0.000001268 0.000000361 30 6 -0.000000311 -0.000000854 0.000000224 31 6 0.000000057 -0.000002162 -0.000000043 32 1 0.000000642 0.000001876 -0.000000375 33 1 -0.000001340 0.000002896 -0.000000356 34 1 0.000000491 -0.000000721 0.000000074 35 1 -0.000002196 -0.000001608 0.000000490 36 1 -0.000000567 0.000001013 -0.000000118 37 1 0.000002168 -0.000001353 -0.000000001 38 1 0.000002009 -0.000001684 0.000000115 39 1 0.000001643 -0.000002240 0.000000205 40 1 -0.000001191 -0.000001107 0.000000244 41 1 -0.000000814 -0.000000510 0.000000143 42 1 -0.000000648 0.000002209 -0.000000326 43 1 0.000000548 0.000002443 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002896 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 0.000000430 RMS 0.000000083 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 19 105 DE= 1.82D-12 DEPred=-7.25D-12 R=-2.51D-01 Trust test=-2.51D-01 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00038 0.00235 0.00366 0.01059 0.01168 Eigenvalues --- 0.01343 0.01573 0.01617 0.01717 0.01803 Eigenvalues --- 0.01853 0.01899 0.01980 0.02068 0.02094 Eigenvalues --- 0.02120 0.02146 0.02156 0.02189 0.02199 Eigenvalues --- 0.02209 0.02223 0.02276 0.02403 0.02445 Eigenvalues --- 0.02508 0.02566 0.02593 0.02629 0.02791 Eigenvalues --- 0.03305 0.03592 0.04730 0.05477 0.05826 Eigenvalues --- 0.05991 0.06309 0.06660 0.07356 0.07783 Eigenvalues --- 0.08357 0.09158 0.09574 0.10626 0.12435 Eigenvalues --- 0.13252 0.14558 0.15828 0.15905 0.15999 Eigenvalues --- 0.16006 0.16008 0.16016 0.16100 0.16175 Eigenvalues --- 0.16644 0.17236 0.17927 0.20794 0.21854 Eigenvalues --- 0.22012 0.22275 0.22918 0.23254 0.23809 Eigenvalues --- 0.23973 0.24370 0.24484 0.24639 0.24988 Eigenvalues --- 0.25116 0.25810 0.26204 0.27428 0.28692 Eigenvalues --- 0.29773 0.30108 0.31501 0.32169 0.33148 Eigenvalues --- 0.33283 0.33595 0.34402 0.34709 0.35019 Eigenvalues --- 0.35161 0.35277 0.35300 0.35411 0.35427 Eigenvalues --- 0.35465 0.35588 0.35671 0.35775 0.35952 Eigenvalues --- 0.36174 0.36382 0.37290 0.40615 0.42426 Eigenvalues --- 0.42519 0.44274 0.45807 0.46361 0.46419 Eigenvalues --- 0.47096 0.47868 0.48353 0.49331 0.49911 Eigenvalues --- 0.50972 0.51804 0.52498 0.53091 0.54441 Eigenvalues --- 0.55315 0.55678 0.57324 0.59222 0.61041 Eigenvalues --- 0.64850 0.67820 1.30077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.82098028D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13526 0.86474 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 0.00000 2.60750 R7 2.55952 0.00000 -0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 2.45654 0.00000 0.00000 -0.00000 0.00000 2.45654 R14 2.60293 0.00000 -0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 -0.00000 0.00000 -0.00000 2.18770 R16 2.04130 -0.00000 -0.00000 0.00000 -0.00000 2.04130 R17 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 -0.00000 -0.00000 0.00000 -0.00000 2.86561 R19 2.05488 -0.00000 -0.00000 0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 -0.00000 0.00000 -0.00000 2.06683 R21 2.93679 -0.00000 -0.00000 0.00000 0.00000 2.93679 R22 2.78272 -0.00000 0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 -0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 0.00000 0.00000 0.00000 0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 -0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 0.00000 -0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 -0.00000 -0.00000 0.00000 0.00000 2.53602 R30 2.05640 0.00000 0.00000 -0.00000 0.00000 2.05640 R31 2.51117 -0.00000 -0.00000 0.00000 0.00000 2.51117 R32 2.79208 0.00000 -0.00000 0.00000 -0.00000 2.79208 R33 2.05138 -0.00000 0.00000 -0.00000 -0.00000 2.05138 R34 2.58512 -0.00000 -0.00000 0.00000 -0.00000 2.58512 R35 2.04095 -0.00000 0.00000 -0.00000 0.00000 2.04095 R36 2.78741 -0.00000 -0.00000 0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 -0.00000 0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 -0.00000 -0.00000 0.00000 0.00000 2.61854 R40 2.04984 -0.00000 0.00000 -0.00000 0.00000 2.04984 R41 2.64518 -0.00000 -0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 -0.00000 0.00000 -0.00000 2.64318 R44 2.71818 -0.00000 -0.00000 0.00000 -0.00000 2.71818 R45 2.62076 -0.00000 -0.00000 0.00000 -0.00000 2.62076 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 0.00000 0.00000 -0.00000 0.00000 1.55237 A2 1.87124 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 2.11767 A59 2.08675 0.00000 0.00000 -0.00000 0.00000 2.08675 A60 2.07876 -0.00000 0.00000 -0.00000 0.00000 2.07876 A61 2.10694 -0.00000 -0.00000 0.00000 -0.00000 2.10694 A62 2.09937 0.00000 -0.00000 -0.00000 -0.00000 2.09937 A63 2.07683 0.00000 0.00000 0.00000 0.00000 2.07683 A64 2.08809 0.00000 -0.00000 -0.00000 -0.00000 2.08809 A65 2.10388 -0.00000 -0.00000 0.00000 -0.00000 2.10388 A66 2.09121 0.00000 0.00000 -0.00000 0.00000 2.09121 A67 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A68 2.09152 -0.00000 -0.00000 -0.00000 -0.00000 2.09152 A69 2.09382 -0.00000 -0.00000 -0.00000 -0.00000 2.09382 A70 2.08921 0.00000 -0.00000 -0.00000 -0.00000 2.08921 A71 2.09062 0.00000 0.00000 -0.00000 0.00000 2.09062 A72 2.10335 -0.00000 -0.00000 0.00000 0.00000 2.10335 A73 2.10550 -0.00000 -0.00000 0.00000 -0.00000 2.10550 A74 2.07598 0.00000 0.00000 -0.00000 0.00000 2.07598 A75 2.10170 0.00000 -0.00000 0.00000 0.00000 2.10170 A76 3.14104 -0.00000 0.00000 -0.00000 0.00000 3.14104 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0.00000 0.01829 D91 0.00747 -0.00000 0.00000 0.00000 0.00000 0.00747 D92 -3.12402 0.00000 0.00000 0.00000 0.00000 -3.12401 D93 3.13493 0.00000 -0.00000 -0.00000 -0.00000 3.13493 D94 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14053 D99 3.12777 -0.00000 -0.00000 -0.00000 -0.00000 3.12777 D100 -0.00892 -0.00000 -0.00000 -0.00000 -0.00000 -0.00893 D101 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 -0.00000 -0.00000 -0.00000 3.13538 D104 -0.00335 -0.00000 -0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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 0.000019 0.000004 NO Predicted change in Energy=-5.172516D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584619 5.330261 7.265209 2 9 0 -1.125412 7.963668 3.821196 3 9 0 3.877719 9.621053 3.833798 4 8 0 3.100384 5.639144 4.899514 5 1 0 3.273674 5.388919 3.970152 6 7 0 5.295558 7.402832 0.961024 7 7 0 4.412876 6.002095 2.487235 8 7 0 4.967167 7.072494 3.096495 9 7 0 2.037912 7.548861 8.475191 10 7 0 -0.336793 9.378609 15.477748 11 6 0 4.632032 6.248131 1.207810 12 6 0 5.484376 7.896143 2.171190 13 6 0 4.926705 7.188452 4.545418 14 6 0 3.519859 6.944320 5.056014 15 6 0 2.407638 8.020047 4.911256 16 6 0 1.048160 7.531982 4.566374 17 6 0 0.103985 8.391347 4.139969 18 6 0 0.340281 9.823163 4.264323 19 6 0 1.629393 10.191008 4.202183 20 6 0 2.656466 9.360465 4.347691 21 6 0 3.044768 7.597286 6.287412 22 6 0 2.261840 6.935268 7.351264 23 6 0 0.958163 5.544113 8.847035 24 6 0 1.299525 6.773128 9.341384 25 6 0 0.947519 7.316333 10.666806 26 6 0 0.338406 6.517505 11.643106 27 6 0 0.004385 7.043558 12.880761 28 6 0 0.282824 8.386618 13.160067 29 6 0 0.896342 9.193154 12.195965 30 6 0 1.224957 8.657232 10.959782 31 6 0 -0.060406 8.936574 14.444095 32 1 0 4.301032 5.570792 0.434180 33 1 0 5.970545 8.826984 2.424555 34 1 0 0.817718 6.479353 4.673695 35 1 0 -0.478034 10.458578 4.597172 36 1 0 3.667894 8.390611 6.688351 37 1 0 0.377287 4.763384 9.315537 38 1 0 0.129699 5.472127 11.442445 39 1 0 -0.466059 6.422483 13.634617 40 1 0 1.110270 10.232240 12.419984 41 1 0 1.700154 9.271580 10.204319 42 1 0 5.298541 8.173776 4.816168 43 1 0 5.571031 6.420327 4.982507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112761 0.000000 3 F 5.953468 5.270523 0.000000 4 O 2.826564 4.942017 4.194711 0.000000 5 H 3.703207 5.099360 4.277198 0.977934 0.000000 6 N 7.603247 7.051524 3.896614 4.841600 4.147134 7 N 5.592802 6.024937 3.898266 2.770101 1.967946 8 N 5.644040 6.199912 2.868042 2.964836 2.542759 9 N 2.567434 5.642548 5.405683 4.190624 5.146633 10 N 9.355573 11.768567 12.385575 11.734429 12.703458 11 C 6.842608 6.551413 4.340668 4.042955 3.195921 12 C 6.909477 6.812957 2.884602 4.268631 3.796003 13 C 4.692512 6.144394 2.743050 2.420989 2.510331 14 C 3.351251 4.913491 2.964250 1.379832 1.912845 15 C 3.667888 3.697818 2.425958 2.479664 2.925496 16 C 3.524070 2.337960 3.592672 2.811661 3.146603 17 C 4.618403 1.340128 3.980827 4.138833 4.369249 18 C 5.544354 2.408805 3.569267 5.052489 5.324833 19 C 5.745519 3.563025 2.348516 4.834206 5.081098 20 C 5.089529 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858689 3.287805 2.400765 3.209201 22 C 1.744156 4.999246 4.711378 2.897269 3.853170 23 C 1.714746 5.954376 7.090684 4.492334 5.400894 24 C 2.544337 6.145745 6.715004 4.925366 5.887566 25 C 3.990143 7.181814 7.783817 6.380395 7.346502 26 C 4.704103 8.088042 9.118336 7.340032 8.292390 27 C 6.080046 9.175988 10.173188 8.675131 9.634575 28 C 6.766487 9.453916 10.071067 9.150081 10.118592 29 C 6.301430 8.702636 8.888056 8.409933 9.369520 30 C 4.984773 7.547494 7.664577 7.025163 7.983359 31 C 8.200488 10.720390 11.338243 10.581241 11.550126 32 H 7.355251 6.829644 5.304829 4.624439 3.686685 33 H 7.409139 7.283442 2.645076 4.952329 4.634898 34 H 2.936748 2.589537 4.465346 2.442848 2.777721 35 H 6.137800 2.691804 4.500753 6.010276 6.337973 36 H 3.746804 5.601664 3.115524 3.330551 4.068681 37 H 2.445986 6.533583 8.117847 5.261509 6.111751 38 H 4.425633 8.115819 9.442074 7.187685 8.107199 39 H 6.779940 9.955562 11.187284 9.467584 10.414208 40 H 7.129244 9.169725 9.041843 9.034077 9.976860 41 H 4.917897 7.102022 6.741473 6.579984 7.511049 42 H 5.279829 6.503945 2.253530 3.356070 3.545598 43 H 4.721276 6.969426 3.798879 2.592534 2.714133 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624844 6.143113 0.000000 10 N 15.695935 14.237754 13.665489 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192993 14.599596 13 C 3.609695 2.430551 1.454119 4.890617 12.329519 14 C 4.486902 2.878176 2.439435 3.775236 11.375942 15 C 4.932076 3.737511 3.277560 3.613911 11.001289 16 C 5.572758 4.240836 4.210736 4.032213 11.152856 17 C 6.167276 5.196788 5.145751 4.821203 11.389214 18 C 6.428418 5.860430 5.508001 5.077973 11.242640 19 C 5.632035 5.313739 4.699831 5.040478 11.474504 20 C 4.718756 4.221957 3.484199 4.549810 11.525541 21 C 5.785696 4.342545 3.762044 2.408834 9.953409 22 C 7.089234 5.399680 5.043876 1.299943 8.874827 23 C 9.190049 7.252024 7.174732 2.307193 7.768309 24 C 9.305657 7.567484 7.248439 1.377413 6.864475 25 C 10.635560 8.980050 8.574768 2.458903 5.389583 26 C 11.809490 10.034786 9.735400 3.740014 4.831800 27 C 13.046292 11.337761 10.970958 4.878485 3.509017 28 C 13.225430 11.689851 11.177901 5.072498 2.596077 29 C 12.197633 10.807789 10.191622 4.225049 3.510715 30 C 10.868232 9.433802 8.851373 2.839467 4.834405 31 C 14.588760 13.099157 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584424 16.196229 33 H 2.150753 3.226493 2.129907 7.328669 14.507676 34 H 5.889634 4.234802 4.478538 4.133290 11.245717 35 H 7.476197 6.945004 6.585424 5.462185 10.934954 36 H 6.035501 4.889722 4.040665 2.560895 9.709128 37 H 10.047586 8.027833 8.066938 3.350035 7.731950 38 H 11.843729 9.940939 9.778403 4.093739 5.635768 39 H 13.956263 12.175584 11.874109 5.844508 3.486047 40 H 12.523177 11.289856 10.572942 4.860292 3.488925 41 H 10.092455 8.809187 8.125916 2.464087 5.654173 42 H 3.931476 3.305228 2.068794 4.940716 12.119319 43 H 4.148919 2.782557 2.084950 5.094640 12.401770 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065745 3.617665 1.516418 0.000000 15 C 4.669381 4.121848 2.677888 1.554085 0.000000 16 C 5.076649 5.054655 3.893785 2.587352 1.485036 17 C 5.804665 5.750646 4.986980 3.821154 2.457553 18 C 6.367279 5.878463 5.296791 4.361677 2.818460 19 C 5.790370 4.924656 4.472742 3.852775 2.412783 20 C 4.842348 3.857263 3.148130 2.661752 1.475208 21 C 5.490171 4.794193 2.596800 1.472554 1.574314 22 C 6.620573 6.175855 3.877935 2.617416 2.674256 23 C 8.505922 8.401521 6.079234 4.784841 4.870481 24 C 8.805467 8.377698 6.027456 4.829450 4.733790 25 C 10.207315 9.648562 7.302169 6.183552 5.979425 26 C 11.287302 10.867329 8.478197 7.327591 7.201192 27 C 12.581956 12.060353 9.681332 8.578757 8.381061 28 C 12.897487 12.167667 9.859686 8.845015 8.525966 29 C 11.973641 11.100829 8.876571 7.932149 7.531745 30 C 10.607208 9.795981 7.550120 6.561639 6.195918 31 C 14.298459 13.507453 11.221007 10.243214 9.889706 32 H 1.080210 3.134448 4.462126 4.884482 5.443161 33 H 3.150011 1.080287 2.876187 4.058924 4.419177 34 H 5.158954 5.481562 4.171696 2.768380 2.226661 35 H 7.438306 6.928333 6.317246 5.342630 3.791066 36 H 5.962894 4.893756 2.760788 2.185908 2.209893 37 H 9.275913 9.324068 7.023688 5.725014 5.841736 38 H 11.208075 10.977458 8.574732 7.378824 7.371387 39 H 13.433035 12.999596 10.596327 9.473768 9.322413 40 H 12.409221 11.385427 9.264913 8.416923 7.934606 41 H 9.933494 8.985729 6.839094 5.935697 5.484832 42 H 4.143983 2.665994 1.087397 2.175500 2.896549 43 H 3.893547 3.176325 1.093718 2.118319 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726962 4.044955 3.616470 2.649923 22 C 3.095916 4.133875 4.643440 4.573461 3.880562 23 C 4.720570 5.567121 6.300262 6.604455 6.139452 24 C 4.841463 5.576976 5.999951 6.180785 5.785549 25 C 6.105071 6.668343 6.902515 7.107746 6.857856 26 C 7.184222 7.737138 8.085408 8.398131 8.165715 27 C 8.393870 8.844654 9.059914 9.373623 9.231191 28 C 8.669930 9.021872 9.011172 9.236490 9.178263 29 C 7.809814 8.134481 7.976030 8.089105 8.044963 30 C 6.494082 6.916438 6.853555 6.941266 6.801727 31 C 10.038484 10.319850 10.226160 10.455897 10.464150 32 H 5.612707 6.269259 6.959900 6.533139 5.690500 33 H 5.522164 6.127720 6.006412 4.885297 3.868614 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478942 4.381289 4.359028 3.684826 2.728057 37 H 5.538028 6.326398 7.149650 7.561300 7.141940 38 H 7.236499 7.864392 8.396505 8.771449 8.475804 39 H 9.260500 9.713378 10.000860 10.371282 10.228826 40 H 8.305085 8.541671 8.202136 8.234284 8.265146 41 H 5.936136 6.332369 6.118582 6.072560 5.934856 42 H 4.305815 5.242900 5.254460 4.231885 2.933985 43 H 4.676035 5.872255 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097031 4.721656 3.024831 2.507392 1.400824 27 C 7.281676 5.973539 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486411 5.516680 4.953246 3.764001 2.421446 30 C 5.125060 4.130579 3.771788 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320221 7.339357 9.052713 9.475915 10.908694 33 H 4.999399 6.450236 8.783477 8.595306 9.769727 34 H 2.968772 3.076154 4.279155 4.701677 6.052665 35 H 4.842936 5.244583 6.654019 6.264966 6.981859 36 H 1.085542 2.129428 4.483872 3.906918 4.937876 37 H 4.931126 3.482383 1.080023 2.211394 2.944255 38 H 6.291924 4.839894 2.725379 2.734146 2.161375 39 H 8.227241 6.869127 5.071576 4.655328 3.406622 40 H 6.949368 6.155328 5.896409 4.634550 3.406265 41 H 4.466924 3.730116 4.035689 2.673466 2.145541 42 H 2.752525 4.145138 6.480887 6.199317 7.341428 43 H 3.077338 4.102063 6.081190 6.113105 7.381798 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926387 13.249438 13.639028 12.769221 11.391955 33 H 11.047007 12.169960 12.157109 11.016445 9.767267 34 H 6.985978 8.266546 8.714487 7.997214 6.665124 35 H 8.114420 8.972900 8.842799 7.825079 6.828457 36 H 6.256486 7.319959 7.303548 6.217667 4.927895 37 H 2.914794 4.248420 5.283669 5.309344 4.310932 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599608 9.713040 9.737729 8.653316 7.387273 43 H 8.470737 9.682892 9.934984 9.031902 7.721393 31 32 33 34 35 31 C 0.000000 32 H 15.054180 0.000000 33 H 13.448186 4.165531 0.000000 34 H 10.112850 5.561695 6.092752 0.000000 35 H 9.972602 8.003776 6.997609 4.185577 0.000000 36 H 8.622636 6.889623 4.865448 3.979352 5.083132 37 H 6.626401 9.743008 9.761302 4.968423 7.445117 38 H 4.587856 11.772496 11.255794 6.877780 8.490689 39 H 2.672165 14.060657 13.148269 9.052593 9.897758 40 H 2.673248 13.250267 11.202929 8.612476 7.985633 41 H 4.602988 10.766430 8.885867 6.258037 6.131359 42 H 11.045232 5.193494 2.568673 4.792614 6.215875 43 H 11.294522 4.798113 3.534788 4.763699 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605890 2.255516 0.000000 39 H 8.319477 4.703008 2.462462 0.000000 40 H 6.540998 6.331133 4.957396 4.298186 0.000000 41 H 4.124335 4.781605 4.293615 4.957498 2.485962 42 H 2.492207 7.489582 8.827423 10.680013 8.921710 43 H 3.227050 6.963878 8.499293 10.550141 9.473391 41 42 43 41 H 0.000000 42 H 6.571585 0.000000 43 H 7.097933 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256890 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7048567898 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000032 0.000023 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2128 1821. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 3293 2688. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001576 -0.000000441 -0.000000088 2 9 -0.000000566 -0.000001963 0.000000425 3 9 -0.000001673 0.000001385 -0.000000103 4 8 0.000001108 0.000000798 -0.000000295 5 1 0.000001129 0.000000981 -0.000000216 6 7 -0.000000564 0.000002478 -0.000000364 7 7 0.000000513 0.000001791 -0.000000357 8 7 -0.000000002 0.000002140 -0.000000279 9 7 0.000000214 -0.000000153 0.000000050 10 7 -0.000000212 -0.000002246 0.000000455 11 6 0.000000265 0.000002123 -0.000000437 12 6 -0.000000822 0.000002538 -0.000000454 13 6 -0.000000015 0.000002036 -0.000000349 14 6 0.000000174 0.000000834 -0.000000245 15 6 -0.000000454 0.000000415 0.000000137 16 6 -0.000000243 -0.000000598 0.000000131 17 6 -0.000000869 -0.000001295 0.000000262 18 6 -0.000001748 -0.000000806 0.000000370 19 6 -0.000002099 -0.000000386 0.000000316 20 6 -0.000001592 0.000000566 0.000000001 21 6 -0.000000095 0.000000678 -0.000000254 22 6 0.000000464 -0.000000008 -0.000000031 23 6 0.000001580 -0.000000968 -0.000000028 24 6 0.000000847 -0.000000716 0.000000036 25 6 0.000000625 -0.000001081 0.000000101 26 6 0.000001232 -0.000001569 0.000000178 27 6 0.000001066 -0.000001845 0.000000225 28 6 0.000000193 -0.000001633 0.000000344 29 6 -0.000000487 -0.000001230 0.000000282 30 6 -0.000000234 -0.000000861 0.000000216 31 6 -0.000000018 -0.000002069 0.000000193 32 1 0.000000593 0.000001865 -0.000000344 33 1 -0.000001318 0.000002852 -0.000000326 34 1 0.000000481 -0.000000750 0.000000081 35 1 -0.000002194 -0.000001653 0.000000476 36 1 -0.000000562 0.000001001 -0.000000089 37 1 0.000002184 -0.000001352 0.000000005 38 1 0.000001947 -0.000001657 0.000000090 39 1 0.000001573 -0.000002212 0.000000211 40 1 -0.000001143 -0.000001103 0.000000291 41 1 -0.000000754 -0.000000543 0.000000161 42 1 -0.000000666 0.000002237 -0.000000313 43 1 0.000000570 0.000002424 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002852 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 0.000000121 RMS 0.000000026 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 19 106 DE= 1.09D-11 DEPred=-5.17D-11 R=-2.11D-01 Trust test=-2.11D-01 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00097 0.00226 0.00300 0.01058 0.01109 Eigenvalues --- 0.01301 0.01586 0.01615 0.01692 0.01801 Eigenvalues --- 0.01848 0.01894 0.01976 0.02055 0.02094 Eigenvalues --- 0.02117 0.02146 0.02156 0.02190 0.02199 Eigenvalues --- 0.02209 0.02223 0.02278 0.02402 0.02444 Eigenvalues --- 0.02508 0.02566 0.02586 0.02619 0.02773 Eigenvalues --- 0.03318 0.03492 0.04742 0.05413 0.05804 Eigenvalues --- 0.05967 0.06136 0.06699 0.07384 0.07607 Eigenvalues --- 0.08289 0.09035 0.09482 0.10030 0.12329 Eigenvalues --- 0.13136 0.14053 0.15809 0.15888 0.15987 Eigenvalues --- 0.16005 0.16008 0.16016 0.16088 0.16147 Eigenvalues --- 0.16620 0.17120 0.17900 0.20797 0.21602 Eigenvalues --- 0.22011 0.22259 0.22893 0.23236 0.23803 Eigenvalues --- 0.23929 0.24374 0.24468 0.24627 0.24978 Eigenvalues --- 0.25120 0.25582 0.26106 0.27300 0.28631 Eigenvalues --- 0.29762 0.30051 0.31255 0.31659 0.32968 Eigenvalues --- 0.33232 0.33495 0.34376 0.34701 0.35005 Eigenvalues --- 0.35157 0.35276 0.35296 0.35411 0.35426 Eigenvalues --- 0.35462 0.35583 0.35655 0.35782 0.35957 Eigenvalues --- 0.36145 0.36378 0.37063 0.40525 0.42456 Eigenvalues --- 0.42518 0.43876 0.45798 0.46195 0.46389 Eigenvalues --- 0.47052 0.47855 0.48359 0.49098 0.49672 Eigenvalues --- 0.50777 0.51421 0.52205 0.53061 0.54148 Eigenvalues --- 0.55286 0.55657 0.57209 0.59188 0.60959 Eigenvalues --- 0.64835 0.67681 1.30027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-5.65135368D-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: 0.96519 0.03481 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 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0.00089 0.00000 -0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 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=-6.526976D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584623 5.330259 7.265210 2 9 0 -1.125413 7.963670 3.821203 3 9 0 3.877719 9.621052 3.833796 4 8 0 3.100384 5.639144 4.899513 5 1 0 3.273672 5.388919 3.970150 6 7 0 5.295558 7.402832 0.961022 7 7 0 4.412872 6.002097 2.487233 8 7 0 4.967167 7.072494 3.096493 9 7 0 2.037914 7.548859 8.475191 10 7 0 -0.336800 9.378612 15.477744 11 6 0 4.632028 6.248134 1.207808 12 6 0 5.484378 7.896141 2.171189 13 6 0 4.926706 7.188451 4.545417 14 6 0 3.519860 6.944319 5.056014 15 6 0 2.407640 8.020047 4.911257 16 6 0 1.048160 7.531982 4.566377 17 6 0 0.103985 8.391349 4.139975 18 6 0 0.340282 9.823164 4.264330 19 6 0 1.629394 10.191008 4.202188 20 6 0 2.656467 9.360465 4.347692 21 6 0 3.044770 7.597285 6.287412 22 6 0 2.261843 6.935266 7.351265 23 6 0 0.958166 5.544111 8.847036 24 6 0 1.299527 6.773127 9.341385 25 6 0 0.947519 7.316333 10.666805 26 6 0 0.338408 6.517504 11.643106 27 6 0 0.004385 7.043559 12.880761 28 6 0 0.282821 8.386619 13.160065 29 6 0 0.896337 9.193155 12.195962 30 6 0 1.224954 8.657233 10.959779 31 6 0 -0.060411 8.936576 14.444091 32 1 0 4.301026 5.570797 0.434177 33 1 0 5.970550 8.826981 2.424555 34 1 0 0.817719 6.479353 4.673697 35 1 0 -0.478032 10.458579 4.597182 36 1 0 3.667897 8.390609 6.688351 37 1 0 0.377290 4.763383 9.315538 38 1 0 0.129704 5.472126 11.442447 39 1 0 -0.466058 6.422483 13.634617 40 1 0 1.110262 10.232243 12.419980 41 1 0 1.700150 9.271581 10.204316 42 1 0 5.298542 8.173775 4.816167 43 1 0 5.571032 6.420326 4.982505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112761 0.000000 3 F 5.953469 5.270522 0.000000 4 O 2.826564 4.942018 4.194711 0.000000 5 H 3.703207 5.099360 4.277197 0.977934 0.000000 6 N 7.603248 7.051528 3.896613 4.841601 4.147134 7 N 5.592801 6.024935 3.898263 2.770100 1.967945 8 N 5.644039 6.199913 2.868041 2.964836 2.542759 9 N 2.567434 5.642544 5.405684 4.190624 5.146633 10 N 9.355573 11.768556 12.385575 11.734429 12.703458 11 C 6.842608 6.551414 4.340665 4.042955 3.195921 12 C 6.909478 6.812961 2.884602 4.268632 3.796004 13 C 4.692512 6.144395 2.743050 2.420989 2.510332 14 C 3.351251 4.913491 2.964250 1.379832 1.912845 15 C 3.667889 3.697818 2.425958 2.479664 2.925495 16 C 3.524071 2.337960 3.592672 2.811662 3.146602 17 C 4.618403 1.340128 3.980827 4.138833 4.369249 18 C 5.544354 2.408805 3.569267 5.052489 5.324832 19 C 5.745519 3.563025 2.348516 4.834206 5.081097 20 C 5.089530 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858688 3.287806 2.400765 3.209201 22 C 1.744156 4.999245 4.711379 2.897269 3.853170 23 C 1.714746 5.954373 7.090685 4.492334 5.400894 24 C 2.544337 6.145740 6.715005 4.925366 5.887566 25 C 3.990143 7.181807 7.783818 6.380396 7.346502 26 C 4.704103 8.088037 9.118337 7.340033 8.292390 27 C 6.080046 9.175981 10.173189 8.675132 9.634575 28 C 6.766487 9.453906 10.071068 9.150082 10.118593 29 C 6.301430 8.702625 8.888057 8.409934 9.369520 30 C 4.984773 7.547484 7.664578 7.025164 7.983359 31 C 8.200488 10.720379 11.338243 10.581241 11.550126 32 H 7.355250 6.829643 5.304825 4.624439 3.686684 33 H 7.409140 7.283448 2.645080 4.952330 4.634898 34 H 2.936749 2.589537 4.465345 2.442848 2.777720 35 H 6.137799 2.691805 4.500753 6.010276 6.337972 36 H 3.746804 5.601663 3.115526 3.330551 4.068681 37 H 2.445986 6.533580 8.117848 5.261509 6.111751 38 H 4.425633 8.115816 9.442075 7.187685 8.107199 39 H 6.779940 9.955556 11.187285 9.467585 10.414209 40 H 7.129244 9.169712 9.041843 9.034078 9.976860 41 H 4.917897 7.102011 6.741473 6.579984 7.511049 42 H 5.279829 6.503945 2.253531 3.356069 3.545598 43 H 4.721276 6.969426 3.798880 2.592534 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624843 6.143113 0.000000 10 N 15.695935 14.237753 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431144 12 C 1.320421 2.198957 1.342420 7.192994 14.599597 13 C 3.609695 2.430552 1.454119 4.890617 12.329520 14 C 4.486902 2.878174 2.439435 3.775236 11.375942 15 C 4.932076 3.737509 3.277560 3.613909 11.001286 16 C 5.572760 4.240834 4.210736 4.032211 11.152851 17 C 6.167279 5.196786 5.145752 4.821200 11.389205 18 C 6.428422 5.860428 5.508002 5.077969 11.242629 19 C 5.632037 5.313737 4.699832 5.040475 11.474496 20 C 4.718756 4.221955 3.484199 4.549810 11.525538 21 C 5.785696 4.342544 3.762044 2.408834 9.953409 22 C 7.089234 5.399679 5.043876 1.299943 8.874827 23 C 9.190050 7.252023 7.174732 2.307193 7.768309 24 C 9.305658 7.567483 7.248439 1.377413 6.864475 25 C 10.635561 8.980050 8.574768 2.458903 5.389583 26 C 11.809490 10.034786 9.735400 3.740014 4.831800 27 C 13.046293 11.337761 10.970958 4.878485 3.509017 28 C 13.225430 11.689851 11.177902 5.072498 2.596077 29 C 12.197633 10.807788 10.191623 4.225049 3.510715 30 C 10.868233 9.433801 8.851374 2.839467 4.834405 31 C 14.588760 13.099156 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196227 33 H 2.150753 3.226493 2.129907 7.328671 14.507678 34 H 5.889636 4.234800 4.478538 4.133289 11.245712 35 H 7.476201 6.945002 6.585425 5.462180 10.934940 36 H 6.035502 4.889721 4.040665 2.560895 9.709128 37 H 10.047586 8.027832 8.066938 3.350035 7.731950 38 H 11.843730 9.940939 9.778403 4.093739 5.635768 39 H 13.956264 12.175584 11.874110 5.844508 3.486047 40 H 12.523177 11.289855 10.572943 4.860292 3.488925 41 H 10.092455 8.809186 8.125917 2.464087 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119321 43 H 4.148919 2.782559 2.084950 5.094641 12.401773 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617666 1.516418 0.000000 15 C 4.669380 4.121849 2.677888 1.554084 0.000000 16 C 5.076648 5.054658 3.893786 2.587352 1.485036 17 C 5.804665 5.750650 4.986981 3.821155 2.457553 18 C 6.367279 5.878467 5.296792 4.361677 2.818460 19 C 5.790369 4.924659 4.472742 3.852774 2.412782 20 C 4.842346 3.857265 3.148130 2.661752 1.475209 21 C 5.490170 4.794193 2.596800 1.472554 1.574314 22 C 6.620573 6.175856 3.877935 2.617416 2.674256 23 C 8.505922 8.401522 6.079234 4.784841 4.870481 24 C 8.805467 8.377699 6.027456 4.829450 4.733789 25 C 10.207315 9.648563 7.302169 6.183552 5.979423 26 C 11.287302 10.867330 8.478198 7.327592 7.201191 27 C 12.581955 12.060354 9.681332 8.578758 8.381059 28 C 12.897486 12.167668 9.859687 8.845015 8.525964 29 C 11.973640 11.100830 8.876573 7.932149 7.531742 30 C 10.607207 9.795982 7.550121 6.561640 6.195916 31 C 14.298458 13.507454 11.221009 10.243214 9.889703 32 H 1.080210 3.134448 4.462126 4.884481 5.443159 33 H 3.150011 1.080287 2.876186 4.058925 4.419181 34 H 5.158953 5.481564 4.171696 2.768380 2.226661 35 H 7.438307 6.928337 6.317246 5.342629 3.791066 36 H 5.962893 4.893757 2.760788 2.185908 2.209893 37 H 9.275913 9.324068 7.023688 5.725014 5.841736 38 H 11.208075 10.977459 8.574732 7.378824 7.371386 39 H 13.433035 12.999597 10.596328 9.473768 9.322411 40 H 12.409220 11.385428 9.264915 8.416923 7.934603 41 H 9.933493 8.985730 6.839096 5.935698 5.484829 42 H 4.143982 2.665994 1.087397 2.175500 2.896548 43 H 3.893548 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726961 4.044954 3.616469 2.649924 22 C 3.095916 4.133873 4.643438 4.573459 3.880562 23 C 4.720569 5.567119 6.300259 6.604453 6.139452 24 C 4.841461 5.576973 5.999946 6.180782 5.785548 25 C 6.105068 6.668338 6.902509 7.107741 6.857854 26 C 7.184220 7.737133 8.085402 8.398127 8.165714 27 C 8.393867 8.844648 9.059907 9.373618 9.231189 28 C 8.669926 9.021864 9.011163 9.236484 9.178261 29 C 7.809808 8.134472 7.976019 8.089097 8.044960 30 C 6.494077 6.916430 6.853545 6.941259 6.801725 31 C 10.038479 10.319841 10.226150 10.455889 10.464147 32 H 5.612705 6.269258 6.959899 6.533137 5.690497 33 H 5.522168 6.127725 6.006419 4.885303 3.868619 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381288 4.359027 3.684825 2.728057 37 H 5.538027 6.326396 7.149648 7.561298 7.141940 38 H 7.236498 7.864390 8.396502 8.771446 8.475804 39 H 9.260497 9.713373 10.000854 10.371278 10.228825 40 H 8.305079 8.541661 8.202124 8.234276 8.265142 41 H 5.936131 6.332360 6.118571 6.072552 5.934853 42 H 4.305815 5.242900 5.254460 4.231885 2.933984 43 H 4.676036 5.872256 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097031 4.721656 3.024831 2.507392 1.400824 27 C 7.281676 5.973539 4.407832 3.778586 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486411 5.516680 4.953246 3.764001 2.421446 30 C 5.125060 4.130579 3.771788 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320220 7.339356 9.052713 9.475914 10.908693 33 H 4.999400 6.450238 8.783478 8.595307 9.769728 34 H 2.968772 3.076153 4.279154 4.701675 6.052663 35 H 4.842935 5.244580 6.654015 6.264960 6.981851 36 H 1.085542 2.129428 4.483872 3.906918 4.937876 37 H 4.931126 3.482383 1.080023 2.211394 2.944255 38 H 6.291923 4.839894 2.725379 2.734146 2.161375 39 H 8.227241 6.869127 5.071576 4.655328 3.406622 40 H 6.949368 6.155328 5.896409 4.634549 3.406265 41 H 4.466924 3.730116 4.035688 2.673466 2.145541 42 H 2.752524 4.145138 6.480887 6.199317 7.341429 43 H 3.077338 4.102063 6.081191 6.113106 7.381800 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249438 13.639026 12.769219 11.391953 33 H 11.047009 12.169962 12.157111 11.016447 9.767269 34 H 6.985976 8.266543 8.714483 7.997210 6.665120 35 H 8.114413 8.972891 8.842787 7.825065 6.828445 36 H 6.256486 7.319959 7.303549 6.217668 4.927896 37 H 2.914795 4.248420 5.283669 5.309344 4.310932 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599608 9.713041 9.737730 8.653318 7.387274 43 H 8.470738 9.682893 9.934987 9.031905 7.721396 31 32 33 34 35 31 C 0.000000 32 H 15.054179 0.000000 33 H 13.448188 4.165531 0.000000 34 H 10.112846 5.561693 6.092755 0.000000 35 H 9.972589 8.003775 6.997616 4.185578 0.000000 36 H 8.622637 6.889622 4.865449 3.979352 5.083131 37 H 6.626401 9.743007 9.761303 4.968422 7.445114 38 H 4.587856 11.772496 11.255795 6.877779 8.490684 39 H 2.672164 14.060656 13.148271 9.052591 9.897750 40 H 2.673248 13.250265 11.202932 8.612471 7.985617 41 H 4.602988 10.766428 8.885869 6.258032 6.131345 42 H 11.045233 5.193493 2.568673 4.792613 6.215874 43 H 11.294524 4.798114 3.534786 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605890 2.255517 0.000000 39 H 8.319477 4.703009 2.462462 0.000000 40 H 6.541000 6.331133 4.957396 4.298185 0.000000 41 H 4.124336 4.781604 4.293615 4.957498 2.485962 42 H 2.492207 7.489582 8.827422 10.680014 8.921712 43 H 3.227049 6.963878 8.499293 10.550142 9.473395 41 42 43 41 H 0.000000 42 H 6.571587 0.000000 43 H 7.097936 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050004901 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000002 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1756. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2268 214. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1756. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1794 1303. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 2 cycles NFock= 2 Conv=0.56D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001563 -0.000000410 -0.000000075 2 9 -0.000000502 -0.000001961 0.000000422 3 9 -0.000001602 0.000001384 -0.000000107 4 8 0.000001100 0.000000766 -0.000000326 5 1 0.000001134 0.000000958 -0.000000186 6 7 -0.000000558 0.000002505 -0.000000255 7 7 0.000000513 0.000001657 -0.000000350 8 7 0.000000051 0.000002244 -0.000000296 9 7 0.000000243 -0.000000128 -0.000000042 10 7 -0.000000182 -0.000002272 0.000000453 11 6 0.000000312 0.000002139 -0.000000471 12 6 -0.000000865 0.000002588 -0.000000561 13 6 -0.000000012 0.000002037 -0.000000368 14 6 0.000000128 0.000000791 -0.000000161 15 6 -0.000000388 0.000000457 0.000000124 16 6 -0.000000251 -0.000000616 0.000000120 17 6 -0.000000992 -0.000001223 0.000000254 18 6 -0.000001737 -0.000000878 0.000000341 19 6 -0.000002100 -0.000000328 0.000000287 20 6 -0.000001681 0.000000567 0.000000075 21 6 -0.000000064 0.000000657 -0.000000204 22 6 0.000000443 0.000000023 -0.000000018 23 6 0.000001557 -0.000001011 -0.000000067 24 6 0.000000868 -0.000000755 0.000000040 25 6 0.000000619 -0.000001079 0.000000091 26 6 0.000001197 -0.000001601 0.000000229 27 6 0.000001059 -0.000001780 0.000000250 28 6 0.000000187 -0.000001657 0.000000354 29 6 -0.000000490 -0.000001258 0.000000318 30 6 -0.000000226 -0.000000790 0.000000227 31 6 -0.000000026 -0.000002058 0.000000166 32 1 0.000000601 0.000001846 -0.000000336 33 1 -0.000001356 0.000002828 -0.000000325 34 1 0.000000480 -0.000000767 0.000000086 35 1 -0.000002189 -0.000001672 0.000000464 36 1 -0.000000566 0.000001004 -0.000000096 37 1 0.000002178 -0.000001351 0.000000020 38 1 0.000001945 -0.000001667 0.000000075 39 1 0.000001582 -0.000002213 0.000000196 40 1 -0.000001130 -0.000001109 0.000000285 41 1 -0.000000746 -0.000000550 0.000000152 42 1 -0.000000646 0.000002260 -0.000000313 43 1 0.000000552 0.000002420 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002828 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 0.000000159 RMS 0.000000043 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 19 107 Trust test= 0.00D+00 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00106 0.00229 0.00361 0.01067 0.01121 Eigenvalues --- 0.01333 0.01580 0.01615 0.01695 0.01802 Eigenvalues --- 0.01850 0.01898 0.01979 0.02059 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02199 Eigenvalues --- 0.02209 0.02224 0.02278 0.02402 0.02450 Eigenvalues --- 0.02508 0.02563 0.02587 0.02629 0.02769 Eigenvalues --- 0.03313 0.03410 0.04752 0.05395 0.05791 Eigenvalues --- 0.05963 0.06109 0.06676 0.07369 0.07592 Eigenvalues --- 0.08219 0.09136 0.09514 0.10377 0.12329 Eigenvalues --- 0.13200 0.14155 0.15800 0.15865 0.15995 Eigenvalues --- 0.16005 0.16007 0.16018 0.16099 0.16151 Eigenvalues --- 0.16654 0.17031 0.17888 0.20787 0.21636 Eigenvalues --- 0.22007 0.22267 0.22877 0.23245 0.23782 Eigenvalues --- 0.23864 0.24381 0.24470 0.24592 0.24987 Eigenvalues --- 0.25123 0.25782 0.26154 0.27110 0.28619 Eigenvalues --- 0.29313 0.29978 0.30767 0.31613 0.32898 Eigenvalues --- 0.33217 0.33450 0.34368 0.34700 0.35012 Eigenvalues --- 0.35155 0.35278 0.35296 0.35410 0.35425 Eigenvalues --- 0.35462 0.35576 0.35637 0.35777 0.35956 Eigenvalues --- 0.36168 0.36371 0.37173 0.40322 0.42483 Eigenvalues --- 0.42519 0.43241 0.45805 0.46303 0.46376 Eigenvalues --- 0.47028 0.47857 0.48241 0.48899 0.49712 Eigenvalues --- 0.50820 0.51159 0.52115 0.53103 0.54278 Eigenvalues --- 0.55276 0.55638 0.57149 0.59154 0.61029 Eigenvalues --- 0.64835 0.67711 1.30077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-2.81341105D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.06480031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00597 D96 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D99 3.12777 -0.00000 0.00000 -0.00000 -0.00000 3.12777 D100 -0.00893 -0.00000 0.00000 -0.00000 -0.00000 -0.00893 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13537 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 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 0.000022 0.000004 NO Predicted change in Energy=-8.388365D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584594 5.330273 7.265199 2 9 0 -1.125414 7.963667 3.821166 3 9 0 3.877714 9.621057 3.833792 4 8 0 3.100378 5.639150 4.899515 5 1 0 3.273683 5.388918 3.970158 6 7 0 5.295569 7.402821 0.961033 7 7 0 4.412905 6.002079 2.487250 8 7 0 4.967175 7.072492 3.096505 9 7 0 2.037901 7.548866 8.475189 10 7 0 -0.336753 9.378589 15.477769 11 6 0 4.632062 6.248110 1.207825 12 6 0 5.484372 7.896144 2.171197 13 6 0 4.926700 7.188460 4.545427 14 6 0 3.519851 6.944326 5.056014 15 6 0 2.407630 8.020053 4.911249 16 6 0 1.048154 7.531985 4.566360 17 6 0 0.103981 8.391349 4.139947 18 6 0 0.340274 9.823165 4.264300 19 6 0 1.629385 10.191010 4.202168 20 6 0 2.656458 9.360470 4.347682 21 6 0 3.044753 7.597294 6.287408 22 6 0 2.261823 6.935276 7.351259 23 6 0 0.958143 5.544123 8.847028 24 6 0 1.299512 6.773134 9.341381 25 6 0 0.947515 7.316334 10.666807 26 6 0 0.338405 6.517504 11.643107 27 6 0 0.004394 7.043553 12.880768 28 6 0 0.282842 8.386610 13.160078 29 6 0 0.896356 9.193148 12.195976 30 6 0 1.224961 8.657231 10.959788 31 6 0 -0.060377 8.936560 14.444111 32 1 0 4.301078 5.570760 0.434198 33 1 0 5.970524 8.826995 2.424558 34 1 0 0.817713 6.479356 4.673680 35 1 0 -0.478045 10.458579 4.597142 36 1 0 3.667876 8.390620 6.688349 37 1 0 0.377264 4.763395 9.315529 38 1 0 0.129693 5.472128 11.442443 39 1 0 -0.466047 6.422475 13.634623 40 1 0 1.110290 10.232232 12.419999 41 1 0 1.700156 9.271581 10.204325 42 1 0 5.298530 8.173787 4.816174 43 1 0 5.571025 6.420340 4.982526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112756 0.000000 3 F 5.953468 5.270521 0.000000 4 O 2.826565 4.942017 4.194711 0.000000 5 H 3.703209 5.099371 4.277201 0.977934 0.000000 6 N 7.603243 7.051520 3.896618 4.841595 4.147127 7 N 5.592805 6.024960 3.898283 2.770102 1.967945 8 N 5.644040 6.199916 2.868048 2.964834 2.542756 9 N 2.567434 5.642565 5.405687 4.190623 5.146634 10 N 9.355573 11.768619 12.385586 11.734426 12.703458 11 C 6.842607 6.551428 4.340681 4.042952 3.195917 12 C 6.909474 6.812946 2.884597 4.268626 3.795997 13 C 4.692514 6.144394 2.743051 2.420990 2.510329 14 C 3.351251 4.913491 2.964251 1.379832 1.912846 15 C 3.667886 3.697818 2.425959 2.479664 2.925503 16 C 3.524066 2.337960 3.592672 2.811662 3.146613 17 C 4.618398 1.340128 3.980826 4.138833 4.369260 18 C 5.544350 2.408805 3.569267 5.052490 5.324843 19 C 5.745514 3.563024 2.348516 4.834206 5.081106 20 C 5.089527 4.065813 1.350353 3.788113 4.036919 21 C 2.868366 4.858690 3.287806 2.400765 3.209203 22 C 1.744156 4.999252 4.711380 2.897269 3.853172 23 C 1.714746 5.954384 7.090686 4.492334 5.400896 24 C 2.544337 6.145763 6.715008 4.925365 5.887567 25 C 3.990143 7.181843 7.783824 6.380394 7.346503 26 C 4.704103 8.088072 9.118342 7.340030 8.292389 27 C 6.080046 9.176026 10.173195 8.675129 9.634575 28 C 6.766487 9.453959 10.071076 9.150079 10.118593 29 C 6.301430 8.702678 8.888066 8.409932 9.369521 30 C 4.984773 7.547530 7.664586 7.025162 7.983361 31 C 8.200488 10.720437 11.338252 10.581238 11.550126 32 H 7.355250 6.829668 5.304846 4.624436 3.686681 33 H 7.409133 7.283419 2.645058 4.952323 4.634890 34 H 2.936745 2.589537 4.465345 2.442848 2.777730 35 H 6.137795 2.691805 4.500753 6.010277 6.337983 36 H 3.746804 5.601666 3.115527 3.330551 4.068681 37 H 2.445986 6.533590 8.117849 5.261509 6.111752 38 H 4.425633 8.115844 9.442078 7.187682 8.107197 39 H 6.779940 9.955600 11.187291 9.467581 10.414207 40 H 7.129244 9.169770 9.041854 9.034076 9.976862 41 H 4.917898 7.102056 6.741482 6.579984 7.511052 42 H 5.279831 6.503941 2.253528 3.356070 3.545596 43 H 4.721279 6.969427 3.798879 2.592537 2.714130 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191231 6.624848 6.143111 0.000000 10 N 15.695934 14.237755 13.665484 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825357 15.431148 12 C 1.320421 2.198957 1.342420 7.192989 14.599590 13 C 3.609695 2.430551 1.454119 4.890612 12.329506 14 C 4.486899 2.878181 2.439436 3.775235 11.375940 15 C 4.932075 3.737528 3.277565 3.613916 11.001301 16 C 5.572755 4.240856 4.210740 4.032224 11.152882 17 C 6.167274 5.196811 5.145756 4.821218 11.389254 18 C 6.428420 5.860455 5.508009 5.077988 11.242683 19 C 5.632038 5.313762 4.699838 5.040488 11.474534 20 C 4.718759 4.221978 3.484206 4.549817 11.525558 21 C 5.785695 4.342551 3.762045 2.408834 9.953409 22 C 7.089231 5.399685 5.043876 1.299943 8.874827 23 C 9.190046 7.252026 7.174731 2.307193 7.768309 24 C 9.305655 7.567487 7.248437 1.377413 6.864475 25 C 10.635558 8.980053 8.574765 2.458903 5.389582 26 C 11.809487 10.034786 9.735396 3.740014 4.831799 27 C 13.046290 11.337762 10.970953 4.878485 3.509017 28 C 13.225429 11.689853 11.177897 5.072498 2.596077 29 C 12.197634 10.807793 10.191619 4.225049 3.510715 30 C 10.868233 9.433807 8.851371 2.839467 4.834405 31 C 14.588759 13.099158 12.550664 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584428 16.196237 33 H 2.150754 3.226493 2.129907 7.328661 14.507665 34 H 5.889629 4.234817 4.478540 4.133302 11.245742 35 H 7.476199 6.945029 6.585431 5.462203 10.935008 36 H 6.035502 4.889727 4.040666 2.560891 9.709122 37 H 10.047582 8.027835 8.066937 3.350036 7.731950 38 H 11.843724 9.940937 9.778398 4.093739 5.635767 39 H 13.956259 12.175583 11.874104 5.844508 3.486046 40 H 12.523180 11.289861 10.572940 4.860292 3.488925 41 H 10.092458 8.809194 8.125915 2.464088 5.654173 42 H 3.931477 3.305229 2.068794 4.940710 12.119306 43 H 4.148922 2.782550 2.084949 5.094628 12.401743 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539446 0.000000 14 C 4.065746 3.617661 1.516418 0.000000 15 C 4.669392 4.121842 2.677888 1.554085 0.000000 16 C 5.076661 5.054647 3.893786 2.587352 1.485037 17 C 5.804682 5.750637 4.986981 3.821155 2.457553 18 C 6.367299 5.878456 5.296793 4.361678 2.818461 19 C 5.790390 4.924650 4.472742 3.852774 2.412782 20 C 4.842364 3.857258 3.148131 2.661753 1.475209 21 C 5.490174 4.794189 2.596799 1.472554 1.574314 22 C 6.620575 6.175851 3.877933 2.617416 2.674257 23 C 8.505921 8.401517 6.079232 4.784841 4.870483 24 C 8.805469 8.377694 6.027451 4.829449 4.733794 25 C 10.207318 9.648557 7.302161 6.183551 5.979432 26 C 11.287302 10.867324 8.478189 7.327590 7.201199 27 C 12.581956 12.060347 9.681322 8.578755 8.381070 28 C 12.897490 12.167662 9.859675 8.845013 8.525977 29 C 11.973646 11.100825 8.876561 7.932148 7.531756 30 C 10.607213 9.795977 7.550111 6.561639 6.195928 31 C 14.298462 13.507447 11.220995 10.243211 9.889717 32 H 1.080210 3.134448 4.462125 4.884484 5.443176 33 H 3.150011 1.080287 2.876187 4.058917 4.419163 34 H 5.158961 5.481553 4.171696 2.768380 2.226661 35 H 7.438327 6.928326 6.317248 5.342631 3.791067 36 H 5.962898 4.893754 2.760786 2.185908 2.209893 37 H 9.275912 9.324063 7.023687 5.725014 5.841737 38 H 11.208072 10.977452 8.574724 7.378822 7.371392 39 H 13.433035 12.999590 10.596317 9.473766 9.322421 40 H 12.409228 11.385423 9.264902 8.416922 7.934618 41 H 9.933502 8.985726 6.839086 5.935697 5.484843 42 H 4.143983 2.665995 1.087397 2.175499 2.896546 43 H 3.893544 3.176331 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636793 3.726963 4.044957 3.616470 2.649924 22 C 3.095920 4.133879 4.643444 4.573462 3.880564 23 C 4.720574 5.567127 6.300267 6.604457 6.139454 24 C 4.841474 5.576991 5.999966 6.180794 5.785554 25 C 6.105087 6.668366 6.902539 7.107761 6.857865 26 C 7.184238 7.737161 8.085432 8.398147 8.165725 27 C 8.393889 8.844683 9.059944 9.373643 9.231202 28 C 8.669953 9.021905 9.011208 9.236515 9.178278 29 C 7.809836 8.134515 7.976066 8.089130 8.044978 30 C 6.494102 6.916467 6.853586 6.941287 6.801740 31 C 10.038508 10.319887 10.226199 10.455924 10.464166 32 H 5.612725 6.269284 6.959928 6.533165 5.690521 33 H 5.522146 6.127698 6.006391 4.885276 3.868596 34 H 1.082889 2.109503 3.402440 3.828513 3.433376 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478942 4.381291 4.359030 3.684827 2.728058 37 H 5.538031 6.326403 7.149655 7.561301 7.141941 38 H 7.236512 7.864411 8.396524 8.771460 8.475811 39 H 9.260519 9.713406 10.000890 10.371302 10.228838 40 H 8.305109 8.541708 8.202176 8.234313 8.265162 41 H 5.936156 6.332398 6.118613 6.072582 5.934870 42 H 4.305812 5.242897 5.254458 4.231881 2.933981 43 H 4.676037 5.872256 6.281388 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097031 4.721656 3.024832 2.507392 1.400824 27 C 7.281676 5.973539 4.407832 3.778586 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486411 5.516680 4.953247 3.764002 2.421446 30 C 5.125060 4.130580 3.771789 2.484878 1.400292 31 C 8.829907 7.726985 6.623696 5.706799 4.231903 32 H 6.320226 7.339360 9.052714 9.475918 10.908699 33 H 4.999391 6.450229 8.783470 8.595298 9.769718 34 H 2.968773 3.076158 4.279161 4.701689 6.052682 35 H 4.842938 5.244588 6.654025 6.264984 6.981888 36 H 1.085542 2.129427 4.483871 3.906915 4.937872 37 H 4.931126 3.482382 1.080023 2.211394 2.944255 38 H 6.291923 4.839893 2.725379 2.734146 2.161375 39 H 8.227240 6.869126 5.071576 4.655328 3.406622 40 H 6.949368 6.155329 5.896409 4.634550 3.406265 41 H 4.466925 3.730117 4.035689 2.673466 2.145541 42 H 2.752523 4.145136 6.480886 6.199312 7.341421 43 H 3.077335 4.102058 6.081186 6.113093 7.381782 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398712 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926389 13.249442 13.639034 12.769230 11.391964 33 H 11.046998 12.169951 12.157100 11.016436 9.767259 34 H 6.985994 8.266565 8.714509 7.997236 6.665144 35 H 8.114450 8.972938 8.842844 7.825124 6.828495 36 H 6.256482 7.319955 7.303544 6.217662 4.927890 37 H 2.914795 4.248421 5.283669 5.309345 4.310932 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084135 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599601 9.713031 9.737718 8.653306 7.387264 43 H 8.470720 9.682871 9.934962 9.031880 7.721374 31 32 33 34 35 31 C 0.000000 32 H 15.054187 0.000000 33 H 13.448176 4.165531 0.000000 34 H 10.112874 5.561707 6.092735 0.000000 35 H 9.972652 8.003805 6.997587 4.185578 0.000000 36 H 8.622631 6.889627 4.865442 3.979354 5.083136 37 H 6.626401 9.743007 9.761296 4.968428 7.445123 38 H 4.587856 11.772495 11.255785 6.877793 8.490712 39 H 2.672164 14.060658 13.148259 9.052612 9.897795 40 H 2.673248 13.250278 11.202920 8.612499 7.985683 41 H 4.602988 10.766441 8.885859 6.258056 6.131397 42 H 11.045219 5.193494 2.568674 4.792612 6.215872 43 H 11.294496 4.798108 3.534797 4.763701 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605887 2.255517 0.000000 39 H 8.319473 4.703009 2.462462 0.000000 40 H 6.540993 6.331133 4.957396 4.298185 0.000000 41 H 4.124330 4.781604 4.293615 4.957497 2.485962 42 H 2.492205 7.489582 8.827416 10.680004 8.921698 43 H 3.227044 6.963874 8.499279 10.550120 9.473367 41 42 43 41 H 0.000000 42 H 6.571576 0.000000 43 H 7.097914 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256878 0.0636731 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7039817885 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000028 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3270 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2494 1721. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001543 -0.000000392 -0.000000122 2 9 -0.000000722 -0.000002016 0.000000386 3 9 -0.000001846 0.000001359 -0.000000026 4 8 0.000001114 0.000000815 -0.000000132 5 1 0.000001130 0.000000932 -0.000000420 6 7 -0.000000523 0.000002443 -0.000000470 7 7 0.000000549 0.000001988 -0.000000424 8 7 -0.000000248 0.000001956 -0.000000417 9 7 0.000000125 -0.000000262 0.000000157 10 7 -0.000000266 -0.000002207 0.000000417 11 6 0.000000139 0.000001974 -0.000000250 12 6 -0.000000661 0.000002591 -0.000000185 13 6 0.000000058 0.000001996 -0.000000304 14 6 0.000000209 0.000001119 -0.000000248 15 6 -0.000000609 0.000000288 -0.000000070 16 6 -0.000000148 -0.000000574 0.000000144 17 6 -0.000000721 -0.000001256 0.000000340 18 6 -0.000001878 -0.000001141 0.000000368 19 6 -0.000001926 -0.000000081 0.000000220 20 6 -0.000001352 0.000000414 0.000000006 21 6 -0.000000086 0.000000656 -0.000000158 22 6 0.000000571 -0.000000006 -0.000000119 23 6 0.000001693 -0.000000814 0.000000137 24 6 0.000000709 -0.000000765 0.000000110 25 6 0.000000635 -0.000001094 0.000000117 26 6 0.000001369 -0.000001465 0.000000007 27 6 0.000001066 -0.000001987 0.000000141 28 6 0.000000170 -0.000001638 0.000000262 29 6 -0.000000418 -0.000001180 0.000000127 30 6 -0.000000275 -0.000001037 0.000000147 31 6 0.000000000 -0.000002031 0.000000458 32 1 0.000000602 0.000001899 -0.000000421 33 1 -0.000001332 0.000002907 -0.000000379 34 1 0.000000483 -0.000000709 0.000000093 35 1 -0.000002238 -0.000001552 0.000000543 36 1 -0.000000552 0.000001034 -0.000000110 37 1 0.000002165 -0.000001359 0.000000001 38 1 0.000001933 -0.000001667 0.000000109 39 1 0.000001538 -0.000002244 0.000000262 40 1 -0.000001153 -0.000001038 0.000000311 41 1 -0.000000776 -0.000000525 0.000000200 42 1 -0.000000640 0.000002226 -0.000000332 43 1 0.000000567 0.000002443 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002907 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 0.000000189 RMS 0.000000059 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 19 108 DE= -9.55D-12 DEPred=-8.39D-12 R= 1.14D+00 Trust test= 1.14D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00115 0.00229 0.00338 0.01056 0.01144 Eigenvalues --- 0.01324 0.01567 0.01607 0.01711 0.01805 Eigenvalues --- 0.01850 0.01897 0.01972 0.02061 0.02094 Eigenvalues --- 0.02117 0.02146 0.02156 0.02189 0.02200 Eigenvalues --- 0.02209 0.02224 0.02275 0.02400 0.02448 Eigenvalues --- 0.02507 0.02562 0.02588 0.02628 0.02765 Eigenvalues --- 0.03318 0.03503 0.04749 0.05364 0.05814 Eigenvalues --- 0.05969 0.06081 0.06631 0.07338 0.07582 Eigenvalues --- 0.08249 0.09127 0.09508 0.10431 0.12347 Eigenvalues --- 0.13197 0.14311 0.15818 0.15863 0.15997 Eigenvalues --- 0.16006 0.16007 0.16018 0.16093 0.16153 Eigenvalues --- 0.16640 0.17003 0.17890 0.20790 0.21767 Eigenvalues --- 0.21978 0.22204 0.22881 0.23226 0.23795 Eigenvalues --- 0.23828 0.24362 0.24471 0.24592 0.24986 Eigenvalues --- 0.25135 0.25707 0.26197 0.27191 0.28651 Eigenvalues --- 0.29413 0.30044 0.30955 0.31645 0.33013 Eigenvalues --- 0.33249 0.33493 0.34352 0.34693 0.35014 Eigenvalues --- 0.35153 0.35278 0.35294 0.35409 0.35427 Eigenvalues --- 0.35466 0.35567 0.35650 0.35770 0.35957 Eigenvalues --- 0.36158 0.36371 0.37233 0.40077 0.42408 Eigenvalues --- 0.42519 0.43439 0.45805 0.46083 0.46408 Eigenvalues --- 0.46979 0.47829 0.48148 0.48926 0.49550 Eigenvalues --- 0.50758 0.51336 0.52075 0.53061 0.54218 Eigenvalues --- 0.55275 0.55617 0.57217 0.59140 0.61055 Eigenvalues --- 0.64819 0.67707 1.30076 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-5.07029865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.14791840D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 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R35 2.04095 -0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 -0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 -0.00000 0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 -0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 0.00000 0.00000 0.00000 0.00000 1.79382 A5 1.91075 0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27656 -0.00000 0.00000 -0.00000 -0.00000 2.27655 A8 1.95004 0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 -0.00000 0.00000 -0.00000 -0.00000 2.00036 A10 2.15819 -0.00000 0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A12 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 0.00000 0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 -0.00000 0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90266 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87436 -0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 -0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97810 -0.00000 0.00000 -0.00000 -0.00000 1.97809 A22 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A23 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A24 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A25 2.10540 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.572535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584616 5.330261 7.265207 2 9 0 -1.125409 7.963683 3.821204 3 9 0 3.877728 9.621050 3.833801 4 8 0 3.100380 5.639143 4.899513 5 1 0 3.273664 5.388920 3.970149 6 7 0 5.295558 7.402829 0.961022 7 7 0 4.412865 6.002096 2.487231 8 7 0 4.967165 7.072490 3.096493 9 7 0 2.037915 7.548859 8.475192 10 7 0 -0.336804 9.378610 15.477743 11 6 0 4.632022 6.248133 1.207807 12 6 0 5.484381 7.896136 2.171190 13 6 0 4.926706 7.188444 4.545417 14 6 0 3.519860 6.944317 5.056014 15 6 0 2.407643 8.020047 4.911257 16 6 0 1.048162 7.531987 4.566377 17 6 0 0.103990 8.391357 4.139976 18 6 0 0.340292 9.823172 4.264333 19 6 0 1.629405 10.191013 4.202191 20 6 0 2.656474 9.360465 4.347695 21 6 0 3.044772 7.597283 6.287413 22 6 0 2.261842 6.935266 7.351265 23 6 0 0.958160 5.544114 8.847034 24 6 0 1.299525 6.773128 9.341384 25 6 0 0.947518 7.316333 10.666805 26 6 0 0.338433 6.517496 11.643115 27 6 0 0.004409 7.043550 12.880770 28 6 0 0.282819 8.386618 13.160064 29 6 0 0.896310 9.193162 12.195952 30 6 0 1.224928 8.657240 10.959770 31 6 0 -0.060414 8.936574 14.444091 32 1 0 4.301017 5.570799 0.434175 33 1 0 5.970557 8.826973 2.424556 34 1 0 0.817718 6.479359 4.673696 35 1 0 -0.478020 10.458588 4.597186 36 1 0 3.667901 8.390605 6.688352 37 1 0 0.377278 4.763388 9.315534 38 1 0 0.129751 5.472112 11.442463 39 1 0 -0.466014 6.422468 13.634633 40 1 0 1.110215 10.232255 12.419962 41 1 0 1.700104 9.271594 10.204299 42 1 0 5.298547 8.173766 4.816168 43 1 0 5.571030 6.420316 4.982502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112759 0.000000 3 F 5.953468 5.270523 0.000000 4 O 2.826563 4.942018 4.194711 0.000000 5 H 3.703206 5.099357 4.277197 0.977935 0.000000 6 N 7.603248 7.051526 3.896614 4.841601 4.147135 7 N 5.592800 6.024931 3.898262 2.770100 1.967945 8 N 5.644039 6.199911 2.868040 2.964835 2.542760 9 N 2.567434 5.642544 5.405682 4.190624 5.146632 10 N 9.355572 11.768552 12.385574 11.734429 12.703458 11 C 6.842607 6.551410 4.340665 4.042955 3.195922 12 C 6.909478 6.812961 2.884603 4.268632 3.796005 13 C 4.692512 6.144394 2.743050 2.420988 2.510332 14 C 3.351250 4.913491 2.964250 1.379832 1.912845 15 C 3.667888 3.697817 2.425958 2.479663 2.925493 16 C 3.524069 2.337960 3.592672 2.811661 3.146599 17 C 4.618402 1.340128 3.980827 4.138833 4.369245 18 C 5.544351 2.408805 3.569267 5.052489 5.324829 19 C 5.745518 3.563025 2.348516 4.834206 5.081095 20 C 5.089529 4.065813 1.350353 3.788113 4.036909 21 C 2.868366 4.858688 3.287805 2.400765 3.209201 22 C 1.744156 4.999244 4.711377 2.897269 3.853169 23 C 1.714746 5.954372 7.090684 4.492334 5.400894 24 C 2.544337 6.145739 6.715003 4.925366 5.887566 25 C 3.990143 7.181806 7.783817 6.380395 7.346501 26 C 4.704102 8.088052 9.118336 7.340030 8.292387 27 C 6.080046 9.175994 10.173188 8.675129 9.634573 28 C 6.766486 9.453903 10.071067 9.150081 10.118592 29 C 6.301429 8.702607 8.888054 8.409935 9.369520 30 C 4.984772 7.547465 7.664575 7.025165 7.983360 31 C 8.200487 10.720376 11.338242 10.581241 11.550125 32 H 7.355250 6.829639 5.304825 4.624439 3.686685 33 H 7.409141 7.283449 2.645082 4.952331 4.634899 34 H 2.936748 2.589537 4.465346 2.442848 2.777717 35 H 6.137796 2.691804 4.500753 6.010275 6.337969 36 H 3.746804 5.601663 3.115524 3.330552 4.068681 37 H 2.445987 6.533577 8.117847 5.261509 6.111750 38 H 4.425633 8.115845 9.442075 7.187680 8.107194 39 H 6.779940 9.955578 11.187285 9.467581 10.414205 40 H 7.129243 9.169683 9.041840 9.034081 9.976861 41 H 4.917896 7.101975 6.741469 6.579988 7.511051 42 H 5.279829 6.503946 2.253531 3.356069 3.545599 43 H 4.721277 6.969426 3.798880 2.592533 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624842 6.143113 0.000000 10 N 15.695936 14.237753 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431144 12 C 1.320421 2.198957 1.342420 7.192994 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329523 14 C 4.486903 2.878174 2.439435 3.775236 11.375943 15 C 4.932075 3.737505 3.277558 3.613910 11.001287 16 C 5.572758 4.240830 4.210734 4.032211 11.152849 17 C 6.167277 5.196781 5.145749 4.821200 11.389203 18 C 6.428420 5.860423 5.507999 5.077968 11.242627 19 C 5.632035 5.313733 4.699829 5.040476 11.474495 20 C 4.718755 4.221952 3.484197 4.549809 11.525538 21 C 5.785696 4.342543 3.762043 2.408835 9.953409 22 C 7.089234 5.399678 5.043876 1.299943 8.874826 23 C 9.190050 7.252022 7.174731 2.307193 7.768307 24 C 9.305658 7.567483 7.248439 1.377413 6.864475 25 C 10.635561 8.980049 8.574768 2.458903 5.389582 26 C 11.809488 10.034782 9.735396 3.740012 4.831800 27 C 13.046292 11.337758 10.970955 4.878484 3.509017 28 C 13.225431 11.689850 11.177902 5.072498 2.596077 29 C 12.197636 10.807790 10.191627 4.225050 3.510714 30 C 10.868235 9.433803 8.851378 2.839469 4.834404 31 C 14.588761 13.099156 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196226 33 H 2.150753 3.226493 2.129907 7.328672 14.507680 34 H 5.889635 4.234796 4.478536 4.133289 11.245710 35 H 7.476199 6.944997 6.585422 5.462178 10.934936 36 H 6.035502 4.889721 4.040665 2.560895 9.709130 37 H 10.047587 8.027832 8.066938 3.350035 7.731947 38 H 11.843726 9.940933 9.778395 4.093735 5.635768 39 H 13.956261 12.175580 11.874104 5.844506 3.486047 40 H 12.523181 11.289858 10.572950 4.860294 3.488925 41 H 10.092459 8.809190 8.125925 2.464091 5.654172 42 H 3.931476 3.305228 2.068794 4.940717 12.119323 43 H 4.148918 2.782559 2.084950 5.094643 12.401777 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617666 1.516418 0.000000 15 C 4.669377 4.121849 2.677887 1.554084 0.000000 16 C 5.076645 5.054657 3.893785 2.587352 1.485036 17 C 5.804662 5.750649 4.986980 3.821154 2.457552 18 C 6.367276 5.878466 5.296791 4.361676 2.818459 19 C 5.790367 4.924659 4.472742 3.852774 2.412783 20 C 4.842344 3.857265 3.148130 2.661752 1.475209 21 C 5.490169 4.794194 2.596801 1.472554 1.574315 22 C 6.620572 6.175856 3.877935 2.617416 2.674256 23 C 8.505921 8.401522 6.079234 4.784841 4.870481 24 C 8.805466 8.377700 6.027457 4.829450 4.733789 25 C 10.207314 9.648563 7.302170 6.183552 5.979424 26 C 11.287299 10.867327 8.478193 7.327589 7.201195 27 C 12.581954 12.060352 9.681328 8.578756 8.381063 28 C 12.897486 12.167669 9.859689 8.845015 8.525964 29 C 11.973640 11.100834 8.876580 7.932152 7.531740 30 C 10.607208 9.795987 7.550129 6.561642 6.195913 31 C 14.298457 13.507456 11.221010 10.243214 9.889704 32 H 1.080210 3.134448 4.462126 4.884481 5.443156 33 H 3.150011 1.080287 2.876186 4.058925 4.419181 34 H 5.158951 5.481564 4.171696 2.768380 2.226661 35 H 7.438303 6.928336 6.317246 5.342628 3.791066 36 H 5.962893 4.893757 2.760789 2.185908 2.209894 37 H 9.275913 9.324069 7.023690 5.725014 5.841735 38 H 11.208071 10.977453 8.574721 7.378819 7.371392 39 H 13.433033 12.999593 10.596320 9.473765 9.322417 40 H 12.409222 11.385435 9.264927 8.416927 7.934598 41 H 9.933495 8.985737 6.839110 5.935703 5.484822 42 H 4.143983 2.665994 1.087397 2.175500 2.896549 43 H 3.893547 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359983 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726961 4.044953 3.616469 2.649923 22 C 3.095916 4.133873 4.643437 4.573459 3.880562 23 C 4.720568 5.567118 6.300257 6.604453 6.139451 24 C 4.841461 5.576972 5.999945 6.180782 5.785548 25 C 6.105068 6.668337 6.902508 7.107741 6.857854 26 C 7.184228 7.737146 8.085414 8.398136 8.165718 27 C 8.393874 8.844659 9.059917 9.373626 9.231193 28 C 8.669925 9.021862 9.011161 9.236483 9.178261 29 C 7.809799 8.134458 7.976004 8.089088 8.044955 30 C 6.494067 6.916414 6.853528 6.941248 6.801719 31 C 10.038478 10.319839 10.226147 10.455889 10.464147 32 H 5.612702 6.269254 6.959894 6.533133 5.690495 33 H 5.522169 6.127726 6.006419 4.885303 3.868619 34 H 1.082889 2.109503 3.402440 3.828515 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478941 4.381288 4.359025 3.684825 2.728056 37 H 5.538025 6.326394 7.149644 7.561297 7.141939 38 H 7.236514 7.864413 8.396523 8.771461 8.475811 39 H 9.260509 9.713390 10.000872 10.371291 10.228831 40 H 8.305065 8.541638 8.202099 8.234259 8.265134 41 H 5.936112 6.332331 6.118539 6.072530 5.934842 42 H 4.305815 5.242900 5.254461 4.231886 2.933986 43 H 4.676035 5.872255 6.281386 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423266 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540165 1.475032 0.000000 26 C 6.097029 4.721654 3.024832 2.507392 1.400824 27 C 7.281675 5.973538 4.407831 3.778585 2.421881 28 C 7.448810 6.305958 5.209429 4.268414 2.793506 29 C 6.486413 5.516681 4.953244 3.764001 2.421446 30 C 5.125062 4.130580 3.771786 2.484877 1.400292 31 C 8.829908 7.726985 6.623695 5.706799 4.231902 32 H 6.320220 7.339355 9.052712 9.475913 10.908692 33 H 4.999401 6.450238 8.783479 8.595308 9.769729 34 H 2.968772 3.076153 4.279153 4.701675 6.052662 35 H 4.842933 5.244578 6.654013 6.264958 6.981848 36 H 1.085542 2.129429 4.483872 3.906919 4.937877 37 H 4.931126 3.482383 1.080023 2.211393 2.944254 38 H 6.291919 4.839891 2.725381 2.734145 2.161374 39 H 8.227239 6.869125 5.071576 4.655328 3.406621 40 H 6.949371 6.155330 5.896407 4.634549 3.406264 41 H 4.466928 3.730119 4.035686 2.673466 2.145541 42 H 2.752525 4.145139 6.480888 6.199318 7.341430 43 H 3.077340 4.102064 6.081192 6.113107 7.381802 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249436 13.639025 12.769218 11.391953 33 H 11.047005 12.169960 12.157113 11.016453 9.767275 34 H 6.985984 8.266549 8.714482 7.997201 6.665111 35 H 8.114427 8.972903 8.842784 7.825045 6.828423 36 H 6.256482 7.319957 7.303550 6.217673 4.927902 37 H 2.914796 4.248420 5.283666 5.309340 4.310928 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599603 9.713037 9.737732 8.653327 7.387283 43 H 8.470731 9.682888 9.934990 9.031917 7.721409 31 32 33 34 35 31 C 0.000000 32 H 15.054178 0.000000 33 H 13.448190 4.165531 0.000000 34 H 10.112845 5.561690 6.092756 0.000000 35 H 9.972586 8.003770 6.997616 4.185577 0.000000 36 H 8.622638 6.889621 4.865449 3.979352 5.083128 37 H 6.626398 9.743007 9.761304 4.968421 7.445110 38 H 4.587857 11.772494 11.255787 6.877794 8.490710 39 H 2.672164 14.060655 13.148266 9.052601 9.897771 40 H 2.673248 13.250264 11.202941 8.612457 7.985584 41 H 4.602988 10.766427 8.885879 6.258014 6.131305 42 H 11.045236 5.193493 2.568674 4.792614 6.215875 43 H 11.294528 4.798114 3.534786 4.763699 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557606 0.000000 38 H 6.605882 2.255524 0.000000 39 H 8.319473 4.703010 2.462462 0.000000 40 H 6.541008 6.331128 4.957396 4.298186 0.000000 41 H 4.124348 4.781600 4.293615 4.957498 2.485961 42 H 2.492208 7.489584 8.827411 10.680006 8.921726 43 H 3.227052 6.963880 8.499277 10.550131 9.473414 41 42 43 41 H 0.000000 42 H 6.571603 0.000000 43 H 7.097958 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256894 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7052030375 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000010 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2341 1830. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2293. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1951 64. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001610 -0.000000422 -0.000000073 2 9 -0.000000603 -0.000001986 0.000000392 3 9 -0.000001695 0.000001380 -0.000000110 4 8 0.000001088 0.000000840 -0.000000378 5 1 0.000001167 0.000000962 -0.000000089 6 7 -0.000000584 0.000002401 -0.000000243 7 7 0.000000537 0.000001573 -0.000000334 8 7 0.000000173 0.000002193 -0.000000212 9 7 0.000000248 -0.000000123 -0.000000158 10 7 -0.000000105 -0.000002338 0.000000399 11 6 0.000000368 0.000002291 -0.000000613 12 6 -0.000000968 0.000002678 -0.000000650 13 6 -0.000000090 0.000002113 -0.000000339 14 6 0.000000163 0.000000551 -0.000000177 15 6 -0.000000558 0.000000580 0.000000278 16 6 -0.000000230 -0.000000640 0.000000104 17 6 -0.000000790 -0.000001278 0.000000325 18 6 -0.000001897 -0.000000727 0.000000325 19 6 -0.000002215 -0.000000336 0.000000328 20 6 -0.000001367 0.000000495 0.000000039 21 6 -0.000000087 0.000000682 -0.000000246 22 6 0.000000375 0.000000033 0.000000073 23 6 0.000001463 -0.000001105 -0.000000102 24 6 0.000001040 -0.000000620 -0.000000043 25 6 0.000000612 -0.000001039 0.000000099 26 6 0.000001153 -0.000001636 0.000000226 27 6 0.000000980 -0.000002013 0.000000191 28 6 0.000000286 -0.000001709 0.000000177 29 6 -0.000000380 -0.000001139 0.000000205 30 6 -0.000000194 -0.000000820 0.000000190 31 6 -0.000000236 -0.000001812 0.000000598 32 1 0.000000619 0.000001833 -0.000000286 33 1 -0.000001351 0.000002818 -0.000000306 34 1 0.000000463 -0.000000720 0.000000055 35 1 -0.000002151 -0.000001690 0.000000423 36 1 -0.000000583 0.000000968 -0.000000094 37 1 0.000002185 -0.000001394 0.000000012 38 1 0.000001916 -0.000001648 0.000000077 39 1 0.000001542 -0.000002195 0.000000245 40 1 -0.000001104 -0.000001106 0.000000340 41 1 -0.000000711 -0.000000563 0.000000162 42 1 -0.000000650 0.000002267 -0.000000327 43 1 0.000000562 0.000002401 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002818 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000089 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= 5.46D-12 DEPred=-1.57D-11 R=-3.47D-01 Trust test=-3.47D-01 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00116 0.00231 0.00389 0.01082 0.01117 Eigenvalues --- 0.01315 0.01576 0.01605 0.01697 0.01803 Eigenvalues --- 0.01851 0.01899 0.01975 0.02055 0.02094 Eigenvalues --- 0.02118 0.02146 0.02156 0.02190 0.02200 Eigenvalues --- 0.02209 0.02226 0.02282 0.02420 0.02446 Eigenvalues --- 0.02508 0.02562 0.02596 0.02628 0.02791 Eigenvalues --- 0.03314 0.03475 0.04795 0.05367 0.05803 Eigenvalues --- 0.05963 0.06059 0.06610 0.07352 0.07563 Eigenvalues --- 0.08236 0.09128 0.09570 0.10219 0.12282 Eigenvalues --- 0.13216 0.14212 0.15818 0.15879 0.15996 Eigenvalues --- 0.16006 0.16007 0.16016 0.16106 0.16134 Eigenvalues --- 0.16686 0.17057 0.17870 0.20799 0.21673 Eigenvalues --- 0.21990 0.22220 0.22902 0.23352 0.23818 Eigenvalues --- 0.23965 0.24347 0.24519 0.24601 0.24987 Eigenvalues --- 0.25130 0.25726 0.26183 0.27208 0.28639 Eigenvalues --- 0.29561 0.30045 0.31126 0.31678 0.33036 Eigenvalues --- 0.33270 0.33550 0.34376 0.34699 0.35014 Eigenvalues --- 0.35152 0.35290 0.35299 0.35412 0.35429 Eigenvalues --- 0.35472 0.35573 0.35655 0.35783 0.35958 Eigenvalues --- 0.36148 0.36385 0.37376 0.40298 0.42413 Eigenvalues --- 0.42526 0.43707 0.45808 0.46109 0.46463 Eigenvalues --- 0.46922 0.47844 0.48166 0.48994 0.49884 Eigenvalues --- 0.50764 0.51250 0.52115 0.53105 0.54255 Eigenvalues --- 0.55267 0.55579 0.57210 0.59125 0.61128 Eigenvalues --- 0.64832 0.67818 1.30121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-1.51074804D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.15800912D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 -0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 0.00000 0.00000 0.00000 0.00000 2.86561 R19 2.05488 0.00000 0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.93679 0.00000 0.00000 0.00000 0.00000 2.93679 R22 2.78272 -0.00000 0.00000 0.00000 0.00000 2.78272 R23 2.80631 0.00000 0.00000 0.00000 0.00000 2.80631 R24 2.78774 0.00000 0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 0.00000 0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 0.00000 0.00000 -0.00000 -0.00000 2.54363 R27 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 -0.00000 0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 0.00000 0.00000 -0.00000 -0.00000 2.51117 R32 2.79208 -0.00000 0.00000 0.00000 0.00000 2.79208 R33 2.05138 -0.00000 0.00000 -0.00000 -0.00000 2.05138 R34 2.58512 0.00000 0.00000 0.00000 0.00000 2.58512 R35 2.04095 0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61854 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 -0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 -0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A7 2.27655 0.00000 0.00000 0.00000 0.00000 2.27656 A8 1.95004 -0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90266 A18 1.95982 -0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97809 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00005 0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 -0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 -0.00000 0.00000 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1.19812 D23 2.27574 -0.00000 0.00000 -0.00002 -0.00002 2.27571 D24 0.12576 -0.00000 0.00000 -0.00002 -0.00002 0.12574 D25 -1.95252 -0.00000 0.00000 -0.00002 -0.00002 -1.95254 D26 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D27 -3.13645 -0.00000 0.00000 0.00000 0.00000 -3.13645 D28 -0.00354 -0.00000 0.00000 -0.00000 -0.00000 -0.00354 D29 -3.13754 -0.00000 0.00000 -0.00000 -0.00000 -3.13755 D30 1.19229 -0.00000 0.00000 -0.00001 -0.00001 1.19228 D31 -1.31898 -0.00000 0.00000 -0.00002 -0.00002 -1.31899 D32 -2.62185 0.00000 0.00000 -0.00001 -0.00001 -2.62187 D33 -2.98396 -0.00000 0.00000 -0.00001 -0.00001 -2.98397 D34 0.78795 -0.00000 0.00000 -0.00001 -0.00001 0.78794 D35 -0.51493 0.00000 0.00000 -0.00001 -0.00001 -0.51494 D36 -0.87997 -0.00000 0.00000 -0.00001 -0.00001 -0.87998 D37 2.89194 -0.00000 0.00000 -0.00001 -0.00001 2.89192 D38 1.58906 0.00000 0.00000 -0.00001 -0.00001 1.58905 D39 -0.04480 -0.00000 0.00000 -0.00000 -0.00000 -0.04480 D40 -2.56289 0.00000 0.00000 0.00000 0.00000 -2.56289 D41 2.45533 0.00000 0.00000 0.00001 0.00001 2.45534 D42 -0.06276 0.00000 0.00000 0.00001 0.00001 -0.06275 D43 0.07343 -0.00000 0.00000 0.00000 0.00000 0.07343 D44 2.66201 -0.00000 0.00000 -0.00000 -0.00000 2.66200 D45 -2.38777 -0.00000 0.00000 0.00000 0.00000 -2.38776 D46 0.20081 -0.00000 0.00000 -0.00000 -0.00000 0.20080 D47 -2.88887 0.00000 0.00000 -0.00000 -0.00000 -2.88887 D48 0.26727 -0.00000 0.00000 -0.00000 -0.00000 0.26727 D49 -0.30135 0.00000 0.00000 -0.00000 -0.00000 -0.30135 D50 2.85479 -0.00000 0.00000 -0.00000 -0.00000 2.85479 D51 2.27230 0.00000 0.00000 0.00000 0.00000 2.27230 D52 -0.85474 0.00000 0.00000 -0.00000 -0.00000 -0.85474 D53 0.09959 0.00000 0.00000 0.00001 0.00001 0.09960 D54 3.08419 -0.00000 0.00000 0.00000 0.00000 3.08419 D55 -2.44747 0.00000 0.00000 0.00001 0.00001 -2.44746 D56 0.53713 -0.00000 0.00000 0.00000 0.00000 0.53713 D57 1.27250 -0.00000 0.00000 0.00001 0.00001 1.27250 D58 -2.02609 -0.00000 0.00000 0.00000 0.00000 -2.02609 D59 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0.00000 0.00000 0.00000 0.00000 -0.00597 D96 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D99 3.12777 -0.00000 0.00000 0.00001 0.00001 3.12777 D100 -0.00893 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13537 -0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-5.333152D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584604 5.330272 7.265201 2 9 0 -1.125422 7.963647 3.821177 3 9 0 3.877695 9.621059 3.833776 4 8 0 3.100387 5.639152 4.899516 5 1 0 3.273696 5.388918 3.970161 6 7 0 5.295571 7.402821 0.961031 7 7 0 4.412916 6.002079 2.487254 8 7 0 4.967178 7.072499 3.096505 9 7 0 2.037902 7.548868 8.475188 10 7 0 -0.336749 9.378590 15.477770 11 6 0 4.632072 6.248106 1.207828 12 6 0 5.484370 7.896150 2.171193 13 6 0 4.926700 7.188473 4.545426 14 6 0 3.519852 6.944331 5.056013 15 6 0 2.407625 8.020051 4.911247 16 6 0 1.048150 7.531977 4.566363 17 6 0 0.103971 8.391335 4.139953 18 6 0 0.340258 9.823153 4.264303 19 6 0 1.629367 10.191004 4.202166 20 6 0 2.656445 9.360468 4.347676 21 6 0 3.044752 7.597299 6.287406 22 6 0 2.261826 6.935278 7.351259 23 6 0 0.958151 5.544121 8.847029 24 6 0 1.299516 6.773135 9.341381 25 6 0 0.947517 7.316335 10.666806 26 6 0 0.338365 6.517517 11.643091 27 6 0 0.004354 7.043566 12.880751 28 6 0 0.282844 8.386611 13.160078 29 6 0 0.896400 9.193136 12.195991 30 6 0 1.225003 8.657219 10.959803 31 6 0 -0.060373 8.936561 14.444111 32 1 0 4.301094 5.570750 0.434204 33 1 0 5.970515 8.827006 2.424551 34 1 0 0.817715 6.479346 4.673684 35 1 0 -0.478063 10.458564 4.597146 36 1 0 3.667872 8.390628 6.688346 37 1 0 0.377279 4.763390 9.315531 38 1 0 0.129616 5.472151 11.442413 39 1 0 -0.466120 6.422498 13.634594 40 1 0 1.110366 10.232212 12.420027 41 1 0 1.700229 9.271560 10.204352 42 1 0 5.298522 8.173805 4.816169 43 1 0 5.571031 6.420361 4.982529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112749 0.000000 3 F 5.953470 5.270518 0.000000 4 O 2.826564 4.942019 4.194711 0.000000 5 H 3.703209 5.099380 4.277200 0.977934 0.000000 6 N 7.603242 7.051533 3.896616 4.841593 4.147125 7 N 5.592803 6.024973 3.898282 2.770101 1.967944 8 N 5.644039 6.199925 2.868048 2.964834 2.542754 9 N 2.567434 5.642559 5.405694 4.190623 5.146634 10 N 9.355575 11.768612 12.385594 11.734426 12.703459 11 C 6.842605 6.551444 4.340680 4.042951 3.195915 12 C 6.909473 6.812955 2.884596 4.268625 3.795995 13 C 4.692514 6.144397 2.743052 2.420990 2.510329 14 C 3.351251 4.913492 2.964252 1.379831 1.912846 15 C 3.667884 3.697818 2.425959 2.479665 2.925506 16 C 3.524062 2.337960 3.592670 2.811663 3.146619 17 C 4.618393 1.340128 3.980824 4.138835 4.369267 18 C 5.544346 2.408805 3.569266 5.052492 5.324850 19 C 5.745511 3.563024 2.348516 4.834206 5.081110 20 C 5.089526 4.065813 1.350353 3.788113 4.036921 21 C 2.868366 4.858688 3.287811 2.400765 3.209204 22 C 1.744156 4.999247 4.711384 2.897269 3.853172 23 C 1.714746 5.954374 7.090689 4.492333 5.400896 24 C 2.544337 6.145754 6.715013 4.925365 5.887568 25 C 3.990144 7.181833 7.783830 6.380394 7.346503 26 C 4.704103 8.088034 9.118346 7.340033 8.292391 27 C 6.080047 9.175991 10.173200 8.675131 9.634577 28 C 6.766488 9.453950 10.071084 9.150079 10.118593 29 C 6.301432 8.702696 8.888076 8.409929 9.369520 30 C 4.984774 7.547550 7.664596 7.025159 7.983360 31 C 8.200490 10.720430 11.338260 10.581238 11.550127 32 H 7.355248 6.829687 5.304844 4.624434 3.686679 33 H 7.409133 7.283425 2.645058 4.952323 4.634889 34 H 2.936741 2.589537 4.465343 2.442850 2.777737 35 H 6.137791 2.691804 4.500753 6.010279 6.337990 36 H 3.746804 5.601664 3.115536 3.330551 4.068682 37 H 2.445986 6.533581 8.117852 5.261508 6.111751 38 H 4.425633 8.115781 9.442082 7.187689 8.107202 39 H 6.779940 9.955549 11.187294 9.467585 10.414210 40 H 7.129246 9.169806 9.041865 9.034072 9.976860 41 H 4.917899 7.102103 6.741495 6.579978 7.511049 42 H 5.279831 6.503940 2.253529 3.356070 3.545595 43 H 4.721279 6.969430 3.798880 2.592539 2.714132 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624848 6.143111 0.000000 10 N 15.695936 14.237755 13.665483 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825358 15.431149 12 C 1.320421 2.198957 1.342420 7.192990 14.599591 13 C 3.609695 2.430551 1.454119 4.890610 12.329503 14 C 4.486900 2.878181 2.439436 3.775235 11.375940 15 C 4.932079 3.737532 3.277568 3.613916 11.001302 16 C 5.572762 4.240864 4.210745 4.032221 11.152881 17 C 6.167286 5.196823 5.145764 4.821213 11.389250 18 C 6.428433 5.860466 5.508016 5.077984 11.242679 19 C 5.632048 5.313771 4.699844 5.040486 11.474532 20 C 4.718764 4.221983 3.484209 4.549818 11.525560 21 C 5.785696 4.342552 3.762045 2.408834 9.953409 22 C 7.089232 5.399684 5.043876 1.299943 8.874827 23 C 9.190045 7.252024 7.174730 2.307193 7.768311 24 C 9.305656 7.567486 7.248437 1.377413 6.864476 25 C 10.635559 8.980052 8.574765 2.458903 5.389583 26 C 11.809490 10.034789 9.735401 3.740016 4.831800 27 C 13.046293 11.337764 10.970958 4.878486 3.509017 28 C 13.225430 11.689853 11.177896 5.072498 2.596077 29 C 12.197633 10.807789 10.191613 4.225047 3.510715 30 C 10.868232 9.433803 8.851365 2.839464 4.834405 31 C 14.588761 13.099158 12.550664 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584429 16.196238 33 H 2.150754 3.226493 2.129907 7.328663 14.507666 34 H 5.889634 4.234824 4.478544 4.133300 11.245741 35 H 7.476212 6.945040 6.585439 5.462198 10.935003 36 H 6.035504 4.889727 4.040666 2.560891 9.709121 37 H 10.047580 8.027832 8.066935 3.350035 7.731954 38 H 11.843730 9.940944 9.778410 4.093743 5.635767 39 H 13.956264 12.175587 11.874112 5.844510 3.486046 40 H 12.523177 11.289856 10.572930 4.860289 3.488926 41 H 10.092455 8.809187 8.125904 2.464081 5.654173 42 H 3.931477 3.305229 2.068794 4.940709 12.119303 43 H 4.148922 2.782551 2.084949 5.094624 12.401737 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539446 0.000000 14 C 4.065746 3.617662 1.516418 0.000000 15 C 4.669397 4.121845 2.677888 1.554085 0.000000 16 C 5.076670 5.054652 3.893787 2.587353 1.485037 17 C 5.804695 5.750645 4.986982 3.821155 2.457553 18 C 6.367313 5.878464 5.296794 4.361679 2.818461 19 C 5.790400 4.924657 4.472742 3.852774 2.412782 20 C 4.842370 3.857261 3.148130 2.661753 1.475208 21 C 5.490175 4.794190 2.596798 1.472554 1.574314 22 C 6.620575 6.175852 3.877932 2.617415 2.674257 23 C 8.505920 8.401516 6.079231 4.784840 4.870481 24 C 8.805469 8.377695 6.027450 4.829449 4.733793 25 C 10.207318 9.648558 7.302160 6.183550 5.979431 26 C 11.287303 10.867329 8.478198 7.327593 7.201192 27 C 12.581958 12.060352 9.681328 8.578758 8.381064 28 C 12.897491 12.167662 9.859673 8.845013 8.525977 29 C 11.973645 11.100821 8.876550 7.932144 7.531762 30 C 10.607213 9.795973 7.550099 6.561635 6.195935 31 C 14.298463 13.507448 11.220993 10.243212 9.889718 32 H 1.080210 3.134448 4.462125 4.884484 5.443181 33 H 3.150011 1.080287 2.876187 4.058917 4.419165 34 H 5.158968 5.481556 4.171698 2.768380 2.226661 35 H 7.438341 6.928334 6.317248 5.342632 3.791068 36 H 5.962899 4.893756 2.760784 2.185908 2.209894 37 H 9.275910 9.324062 7.023686 5.725012 5.841736 38 H 11.208076 10.977463 8.574742 7.378829 7.371381 39 H 13.433037 12.999597 10.596329 9.473770 9.322412 40 H 12.409227 11.385416 9.264884 8.416916 7.934628 41 H 9.933500 8.985717 6.839065 5.935690 5.484856 42 H 4.143983 2.665995 1.087397 2.175499 2.896543 43 H 3.893544 3.176330 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444957 2.738154 2.363420 1.328853 0.000000 21 C 2.636792 3.726961 4.044955 3.616468 2.649924 22 C 3.095917 4.133875 4.643441 4.573460 3.880564 23 C 4.720569 5.567119 6.300261 6.604453 6.139453 24 C 4.841469 5.576984 5.999960 6.180790 5.785555 25 C 6.105083 6.668359 6.902532 7.107758 6.857866 26 C 7.184219 7.737132 8.085403 8.398128 8.165718 27 C 8.393873 8.844657 9.059918 9.373626 9.231197 28 C 8.669950 9.021899 9.011202 9.236512 9.178279 29 C 7.809847 8.134530 7.976083 8.089142 8.044987 30 C 6.494115 6.916485 6.853605 6.941301 6.801750 31 C 10.038506 10.319882 10.226195 10.455922 10.464168 32 H 5.612735 6.269300 6.959944 6.533178 5.690527 33 H 5.522149 6.127703 6.006396 4.885281 3.868598 34 H 1.082889 2.109502 3.402441 3.828513 3.433376 35 H 3.300786 2.195728 1.088200 2.160755 3.330644 36 H 3.478942 4.381289 4.359029 3.684827 2.728060 37 H 5.538027 6.326396 7.149649 7.561298 7.141940 38 H 7.236481 7.864364 8.396479 8.771431 8.475799 39 H 9.260495 9.713368 10.000852 10.371277 10.228828 40 H 8.305130 8.541737 8.202209 8.234337 8.265177 41 H 5.936184 6.332438 6.118657 6.072614 5.934889 42 H 4.305810 5.242894 5.254454 4.231877 2.933977 43 H 4.676038 5.872258 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097034 4.721657 3.024830 2.507393 1.400824 27 C 7.281678 5.973541 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209432 4.268415 2.793507 29 C 6.486408 5.516679 4.953249 3.764002 2.421447 30 C 5.125057 4.130578 3.771791 2.484878 1.400292 31 C 8.829908 7.726985 6.623698 5.706800 4.231904 32 H 6.320227 7.339360 9.052712 9.475917 10.908699 33 H 4.999392 6.450229 8.783470 8.595299 9.769719 34 H 2.968772 3.076156 4.279156 4.701685 6.052678 35 H 4.842937 5.244585 6.654018 6.264977 6.981880 36 H 1.085542 2.129427 4.483870 3.906915 4.937872 37 H 4.931125 3.482382 1.080023 2.211394 2.944256 38 H 6.291929 4.839897 2.725376 2.734147 2.161375 39 H 8.227244 6.869129 5.071575 4.655329 3.406622 40 H 6.949364 6.155326 5.896412 4.634550 3.406265 41 H 4.466918 3.730113 4.035692 2.673466 2.145541 42 H 2.752521 4.145135 6.480885 6.199312 7.341420 43 H 3.077332 4.102055 6.081185 6.113091 7.381779 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407872 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724330 32 H 11.926388 13.249441 13.639035 12.769231 11.391965 33 H 11.047006 12.169957 12.157100 11.016431 9.767253 34 H 6.985976 8.266550 8.714507 7.997247 6.665156 35 H 8.114415 8.972906 8.842837 7.825145 6.828519 36 H 6.256489 7.319960 7.303543 6.217655 4.927882 37 H 2.914792 4.248419 5.283672 5.309350 4.310937 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873379 3.395354 2.149167 1.083494 42 H 8.599610 9.713039 9.737716 8.653293 7.387251 43 H 8.470733 9.682881 9.934956 9.031860 7.721353 31 32 33 34 35 31 C 0.000000 32 H 15.054189 0.000000 33 H 13.448177 4.165531 0.000000 34 H 10.112873 5.561714 6.092737 0.000000 35 H 9.972647 8.003821 6.997593 4.185579 0.000000 36 H 8.622630 6.889629 4.865444 3.979353 5.083134 37 H 6.626404 9.743004 9.761295 4.968424 7.445117 38 H 4.587856 11.772495 11.255798 6.877763 8.490657 39 H 2.672164 14.060658 13.148269 9.052589 9.897748 40 H 2.673249 13.250280 11.202910 8.612518 7.985725 41 H 4.602989 10.766443 8.885847 6.258081 6.131451 42 H 11.045217 5.193494 2.568674 4.792610 6.215869 43 H 11.294490 4.798108 3.534796 4.763704 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605900 2.255506 0.000000 39 H 8.319481 4.703006 2.462461 0.000000 40 H 6.540981 6.331139 4.957396 4.298185 0.000000 41 H 4.124313 4.781611 4.293615 4.957497 2.485962 42 H 2.492203 7.489581 8.827436 10.680017 8.921678 43 H 3.227039 6.963873 8.499306 10.550138 9.473337 41 42 43 41 H 0.000000 42 H 6.571551 0.000000 43 H 7.097878 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256876 0.0636731 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7039045506 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000018 -0.000021 0.000013 Rot= 1.000000 0.000000 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2890. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2481 2398. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3329 327. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 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 0.000001518 -0.000000358 -0.000000076 2 9 -0.000000635 -0.000002019 0.000000398 3 9 -0.000001777 0.000001334 0.000000018 4 8 0.000001064 0.000000724 -0.000000039 5 1 0.000001122 0.000000960 -0.000000508 6 7 -0.000000531 0.000002515 -0.000000380 7 7 0.000000574 0.000002015 -0.000000380 8 7 -0.000000297 0.000002043 -0.000000612 9 7 0.000000155 -0.000000279 0.000000151 10 7 -0.000000276 -0.000002208 0.000000398 11 6 0.000000140 0.000001871 -0.000000266 12 6 -0.000000619 0.000002549 -0.000000103 13 6 0.000000080 0.000001915 -0.000000328 14 6 0.000000297 0.000001360 -0.000000265 15 6 -0.000000571 0.000000098 -0.000000080 16 6 -0.000000171 -0.000000573 0.000000132 17 6 -0.000000891 -0.000001057 0.000000254 18 6 -0.000001756 -0.000001285 0.000000396 19 6 -0.000001915 -0.000000261 0.000000188 20 6 -0.000001516 0.000000669 -0.000000021 21 6 -0.000000082 0.000000617 -0.000000019 22 6 0.000000563 0.000000023 -0.000000227 23 6 0.000001685 -0.000000773 0.000000183 24 6 0.000000617 -0.000000885 0.000000137 25 6 0.000000632 -0.000001101 0.000000154 26 6 0.000001366 -0.000001411 0.000000040 27 6 0.000001118 -0.000001894 0.000000169 28 6 0.000000151 -0.000001719 0.000000237 29 6 -0.000000470 -0.000001206 0.000000171 30 6 -0.000000289 -0.000001033 0.000000163 31 6 0.000000049 -0.000002069 0.000000367 32 1 0.000000598 0.000001902 -0.000000465 33 1 -0.000001364 0.000002878 -0.000000416 34 1 0.000000487 -0.000000782 0.000000104 35 1 -0.000002219 -0.000001529 0.000000574 36 1 -0.000000525 0.000001074 -0.000000139 37 1 0.000002180 -0.000001344 0.000000000 38 1 0.000001963 -0.000001692 0.000000123 39 1 0.000001572 -0.000002243 0.000000246 40 1 -0.000001173 -0.000001021 0.000000298 41 1 -0.000000802 -0.000000498 0.000000197 42 1 -0.000000607 0.000002249 -0.000000333 43 1 0.000000557 0.000002443 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002878 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000074 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 19 110 DE= 3.23D-11 DEPred=-5.33D-11 R=-6.05D-01 Trust test=-6.05D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00091 0.00236 0.00412 0.01047 0.01134 Eigenvalues --- 0.01320 0.01572 0.01604 0.01702 0.01806 Eigenvalues --- 0.01850 0.01899 0.01974 0.02061 0.02094 Eigenvalues --- 0.02118 0.02146 0.02156 0.02189 0.02200 Eigenvalues --- 0.02209 0.02226 0.02282 0.02397 0.02445 Eigenvalues --- 0.02507 0.02564 0.02589 0.02628 0.02784 Eigenvalues --- 0.03319 0.03493 0.04766 0.05402 0.05821 Eigenvalues --- 0.05980 0.06110 0.06574 0.07332 0.07612 Eigenvalues --- 0.08349 0.09109 0.09466 0.10343 0.12426 Eigenvalues --- 0.13269 0.14423 0.15811 0.15881 0.15999 Eigenvalues --- 0.16006 0.16009 0.16015 0.16102 0.16155 Eigenvalues --- 0.16616 0.17070 0.17896 0.20804 0.21659 Eigenvalues --- 0.22002 0.22219 0.22871 0.23252 0.23853 Eigenvalues --- 0.23866 0.24351 0.24466 0.24616 0.24986 Eigenvalues --- 0.25141 0.25733 0.26173 0.27281 0.28659 Eigenvalues --- 0.29803 0.30235 0.31289 0.31932 0.33094 Eigenvalues --- 0.33340 0.33786 0.34370 0.34698 0.35018 Eigenvalues --- 0.35148 0.35291 0.35316 0.35410 0.35433 Eigenvalues --- 0.35475 0.35574 0.35705 0.35816 0.35968 Eigenvalues --- 0.36151 0.36423 0.37597 0.40215 0.42365 Eigenvalues --- 0.42525 0.44300 0.45811 0.46156 0.46380 Eigenvalues --- 0.46921 0.47839 0.48391 0.49089 0.49713 Eigenvalues --- 0.50736 0.51584 0.52258 0.53055 0.54250 Eigenvalues --- 0.55291 0.55596 0.57340 0.59153 0.61196 Eigenvalues --- 0.64808 0.67906 1.30159 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.03221934D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50483 0.49517 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 3.29598 -0.00000 0.00000 -0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 -0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 -0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 -0.00000 0.00000 2.04130 R17 2.04145 -0.00000 0.00000 -0.00000 0.00000 2.04145 R18 2.86561 -0.00000 -0.00000 0.00000 -0.00000 2.86561 R19 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 R20 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 -0.00000 -0.00000 0.00000 -0.00000 2.93679 R22 2.78272 0.00000 -0.00000 0.00000 0.00000 2.78272 R23 2.80631 -0.00000 -0.00000 0.00000 -0.00000 2.80631 R24 2.78774 0.00000 0.00000 0.00000 0.00000 2.78774 R25 2.97502 -0.00000 0.00000 -0.00000 0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 R28 2.75239 -0.00000 -0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 0.00000 0.00000 -0.00000 0.00000 2.53602 R30 2.05640 0.00000 0.00000 -0.00000 0.00000 2.05640 R31 2.51117 -0.00000 0.00000 -0.00000 0.00000 2.51117 R32 2.79208 0.00000 -0.00000 0.00000 0.00000 2.79208 R33 2.05138 0.00000 0.00000 0.00000 0.00000 2.05138 R34 2.58512 -0.00000 -0.00000 -0.00000 -0.00000 2.58512 R35 2.04095 -0.00000 0.00000 -0.00000 0.00000 2.04095 R36 2.78741 -0.00000 -0.00000 0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 -0.00000 0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 -0.00000 0.00000 -0.00000 2.64617 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R41 2.64518 -0.00000 -0.00000 0.00000 -0.00000 2.64518 R42 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 -0.00000 0.00000 0.00000 2.64318 R44 2.71818 -0.00000 -0.00000 0.00000 0.00000 2.71818 R45 2.62076 -0.00000 -0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 0.00000 2.04751 A1 1.55237 0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 -0.00000 -0.00000 0.00000 -0.00000 1.87124 A3 1.79422 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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 0.000023 0.000004 NO Predicted change in Energy=-3.165800D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584604 5.330270 7.265202 2 9 0 -1.125416 7.963665 3.821181 3 9 0 3.877711 9.621056 3.833788 4 8 0 3.100382 5.639149 4.899515 5 1 0 3.273682 5.388919 3.970156 6 7 0 5.295567 7.402823 0.961029 7 7 0 4.412898 6.002083 2.487246 8 7 0 4.967173 7.072494 3.096501 9 7 0 2.037905 7.548865 8.475189 10 7 0 -0.336766 9.378596 15.477763 11 6 0 4.632055 6.248115 1.207821 12 6 0 5.484374 7.896144 2.171193 13 6 0 4.926701 7.188460 4.545424 14 6 0 3.519854 6.944326 5.056014 15 6 0 2.407632 8.020051 4.911251 16 6 0 1.048155 7.531983 4.566366 17 6 0 0.103980 8.391347 4.139957 18 6 0 0.340273 9.823163 4.264310 19 6 0 1.629384 10.191008 4.202173 20 6 0 2.656458 9.360468 4.347683 21 6 0 3.044758 7.597293 6.287409 22 6 0 2.261829 6.935274 7.351261 23 6 0 0.958151 5.544119 8.847030 24 6 0 1.299517 6.773133 9.341382 25 6 0 0.947516 7.316334 10.666806 26 6 0 0.338398 6.517506 11.643104 27 6 0 0.004384 7.043556 12.880762 28 6 0 0.282836 8.386612 13.160074 29 6 0 0.896359 9.193148 12.195975 30 6 0 1.224967 8.657229 10.959788 31 6 0 -0.060386 8.936564 14.444106 32 1 0 4.301067 5.570766 0.434193 33 1 0 5.970530 8.826993 2.424554 34 1 0 0.817715 6.479354 4.673686 35 1 0 -0.478044 10.458577 4.597156 36 1 0 3.667882 8.390619 6.688349 37 1 0 0.377274 4.763391 9.315532 38 1 0 0.129681 5.472132 11.442438 39 1 0 -0.466064 6.422481 13.634615 40 1 0 1.110296 10.232231 12.419999 41 1 0 1.700167 9.271577 10.204328 42 1 0 5.298532 8.173788 4.816170 43 1 0 5.571029 6.420341 4.982521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112755 0.000000 3 F 5.953469 5.270521 0.000000 4 O 2.826565 4.942018 4.194711 0.000000 5 H 3.703209 5.099369 4.277199 0.977934 0.000000 6 N 7.603244 7.051527 3.896616 4.841596 4.147128 7 N 5.592803 6.024957 3.898277 2.770101 1.967944 8 N 5.644040 6.199918 2.868046 2.964834 2.542756 9 N 2.567434 5.642557 5.405689 4.190623 5.146634 10 N 9.355573 11.768598 12.385586 11.734427 12.703459 11 C 6.842607 6.551430 4.340677 4.042952 3.195918 12 C 6.909475 6.812953 2.884599 4.268627 3.795998 13 C 4.692514 6.144395 2.743051 2.420989 2.510330 14 C 3.351251 4.913491 2.964251 1.379832 1.912845 15 C 3.667886 3.697818 2.425959 2.479664 2.925501 16 C 3.524066 2.337960 3.592671 2.811662 3.146611 17 C 4.618398 1.340128 3.980826 4.138833 4.369258 18 C 5.544349 2.408805 3.569267 5.052490 5.324841 19 C 5.745514 3.563024 2.348516 4.834205 5.081103 20 C 5.089527 4.065813 1.350353 3.788113 4.036916 21 C 2.868366 4.858689 3.287808 2.400765 3.209203 22 C 1.744156 4.999248 4.711381 2.897269 3.853171 23 C 1.714746 5.954377 7.090687 4.492334 5.400896 24 C 2.544337 6.145754 6.715009 4.925365 5.887567 25 C 3.990143 7.181829 7.783824 6.380394 7.346503 26 C 4.704102 8.088053 9.118342 7.340031 8.292390 27 C 6.080046 9.176005 10.173196 8.675130 9.634575 28 C 6.766487 9.453940 10.071077 9.150080 10.118593 29 C 6.301430 8.702665 8.888067 8.409932 9.369521 30 C 4.984773 7.547519 7.664587 7.025162 7.983361 31 C 8.200488 10.720418 11.338253 10.581239 11.550127 32 H 7.355250 6.829668 5.304840 4.624437 3.686681 33 H 7.409135 7.283429 2.645064 4.952325 4.634892 34 H 2.936745 2.589537 4.465344 2.442849 2.777729 35 H 6.137795 2.691805 4.500753 6.010277 6.337981 36 H 3.746804 5.601664 3.115529 3.330551 4.068681 37 H 2.445986 6.533584 8.117850 5.261509 6.111752 38 H 4.425633 8.115822 9.442079 7.187684 8.107198 39 H 6.779940 9.955576 11.187291 9.467583 10.414208 40 H 7.129244 9.169759 9.041855 9.034076 9.976861 41 H 4.917898 7.102050 6.741484 6.579983 7.511051 42 H 5.279831 6.503942 2.253529 3.356070 3.545596 43 H 4.721279 6.969428 3.798880 2.592537 2.714132 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624847 6.143112 0.000000 10 N 15.695936 14.237755 13.665486 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825357 15.431148 12 C 1.320421 2.198957 1.342420 7.192991 14.599593 13 C 3.609695 2.430551 1.454119 4.890613 12.329510 14 C 4.486900 2.878179 2.439436 3.775236 11.375941 15 C 4.932077 3.737524 3.277564 3.613914 11.001297 16 C 5.572759 4.240853 4.210740 4.032219 11.152872 17 C 6.167280 5.196808 5.145757 4.821211 11.389238 18 C 6.428425 5.860451 5.508009 5.077981 11.242666 19 C 5.632041 5.313757 4.699838 5.040484 11.474523 20 C 4.718760 4.221973 3.484205 4.549816 11.525554 21 C 5.785696 4.342550 3.762045 2.408834 9.953409 22 C 7.089233 5.399683 5.043876 1.299943 8.874827 23 C 9.190047 7.252025 7.174731 2.307193 7.768309 24 C 9.305657 7.567486 7.248438 1.377413 6.864475 25 C 10.635560 8.980052 8.574766 2.458903 5.389583 26 C 11.809489 10.034786 9.735398 3.740014 4.831800 27 C 13.046292 11.337762 10.970956 4.878485 3.509017 28 C 13.225431 11.689853 11.177899 5.072498 2.596077 29 C 12.197635 10.807791 10.191620 4.225049 3.510715 30 C 10.868234 9.433805 8.851371 2.839467 4.834405 31 C 14.588761 13.099158 12.550667 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584428 16.196235 33 H 2.150754 3.226493 2.129907 7.328665 14.507670 34 H 5.889633 4.234814 4.478541 4.133297 11.245732 35 H 7.476204 6.945025 6.585431 5.462194 10.934986 36 H 6.035503 4.889726 4.040666 2.560893 9.709124 37 H 10.047583 8.027833 8.066937 3.350035 7.731951 38 H 11.843727 9.940939 9.778402 4.093739 5.635768 39 H 13.956262 12.175584 11.874107 5.844508 3.486047 40 H 12.523180 11.289859 10.572939 4.860292 3.488925 41 H 10.092458 8.809191 8.125914 2.464087 5.654173 42 H 3.931477 3.305229 2.068794 4.940712 12.119311 43 H 4.148921 2.782553 2.084949 5.094631 12.401751 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539446 0.000000 14 C 4.065746 3.617663 1.516418 0.000000 15 C 4.669391 4.121845 2.677888 1.554085 0.000000 16 C 5.076661 5.054652 3.893786 2.587352 1.485037 17 C 5.804682 5.750643 4.986981 3.821155 2.457553 18 C 6.367298 5.878462 5.296792 4.361678 2.818460 19 C 5.790388 4.924655 4.472742 3.852774 2.412782 20 C 4.842361 3.857261 3.148130 2.661753 1.475209 21 C 5.490174 4.794191 2.596799 1.472554 1.574314 22 C 6.620575 6.175853 3.877933 2.617416 2.674257 23 C 8.505921 8.401518 6.079233 4.784841 4.870482 24 C 8.805469 8.377696 6.027453 4.829450 4.733793 25 C 10.207317 9.648559 7.302164 6.183551 5.979430 26 C 11.287302 10.867327 8.478194 7.327591 7.201195 27 C 12.581957 12.060351 9.681326 8.578757 8.381066 28 C 12.897490 12.167665 9.859678 8.845014 8.525973 29 C 11.973645 11.100826 8.876563 7.932148 7.531753 30 C 10.607212 9.795979 7.550112 6.561638 6.195926 31 C 14.298462 13.507451 11.220999 10.243213 9.889714 32 H 1.080210 3.134448 4.462126 4.884484 5.443173 33 H 3.150011 1.080287 2.876187 4.058919 4.419169 34 H 5.158961 5.481557 4.171697 2.768380 2.226661 35 H 7.438326 6.928332 6.317247 5.342630 3.791067 36 H 5.962897 4.893756 2.760786 2.185908 2.209894 37 H 9.275912 9.324065 7.023687 5.725014 5.841736 38 H 11.208073 10.977456 8.574730 7.378824 7.371388 39 H 13.433036 12.999594 10.596322 9.473767 9.322417 40 H 12.409227 11.385424 9.264903 8.416922 7.934616 41 H 9.933500 8.985727 6.839086 5.935697 5.484842 42 H 4.143983 2.665995 1.087397 2.175499 2.896546 43 H 3.893545 3.176329 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636793 3.726962 4.044955 3.616469 2.649924 22 C 3.095918 4.133876 4.643441 4.573461 3.880564 23 C 4.720571 5.567122 6.300263 6.604455 6.139453 24 C 4.841469 5.576984 5.999958 6.180790 5.785553 25 C 6.105080 6.668356 6.902528 7.107755 6.857863 26 C 7.184228 7.737147 8.085417 8.398137 8.165721 27 C 8.393879 8.844667 9.059928 9.373633 9.231198 28 C 8.669944 9.021891 9.011193 9.236505 9.178274 29 C 7.809830 8.134505 7.976055 8.089123 8.044975 30 C 6.494097 6.916459 6.853577 6.941282 6.801738 31 C 10.038499 10.319872 10.226184 10.455914 10.464162 32 H 5.612723 6.269282 6.959926 6.533162 5.690517 33 H 5.522153 6.127707 6.006400 4.885285 3.868603 34 H 1.082889 2.109502 3.402440 3.828513 3.433376 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478942 4.381290 4.359029 3.684827 2.728058 37 H 5.538028 6.326399 7.149650 7.561299 7.141941 38 H 7.236501 7.864395 8.396508 8.771450 8.475807 39 H 9.260508 9.713388 10.000872 10.371291 10.228833 40 H 8.305104 8.541699 8.202167 8.234307 8.265160 41 H 5.936154 6.332394 6.118608 6.072579 5.934870 42 H 4.305812 5.242897 5.254457 4.231881 2.933981 43 H 4.676037 5.872256 6.281387 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097031 4.721656 3.024831 2.507392 1.400824 27 C 7.281676 5.973539 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486411 5.516680 4.953247 3.764001 2.421446 30 C 5.125060 4.130579 3.771789 2.484877 1.400292 31 C 8.829908 7.726985 6.623697 5.706800 4.231903 32 H 6.320226 7.339359 9.052714 9.475917 10.908698 33 H 4.999394 6.450232 8.783473 8.595302 9.769722 34 H 2.968772 3.076156 4.279157 4.701683 6.052675 35 H 4.842936 5.244584 6.654020 6.264975 6.981874 36 H 1.085542 2.129428 4.483871 3.906917 4.937874 37 H 4.931126 3.482383 1.080023 2.211394 2.944255 38 H 6.291924 4.839894 2.725378 2.734146 2.161375 39 H 8.227241 6.869127 5.071576 4.655328 3.406622 40 H 6.949368 6.155328 5.896410 4.634550 3.406265 41 H 4.466924 3.730116 4.035689 2.673466 2.145541 42 H 2.752524 4.145137 6.480887 6.199314 7.341424 43 H 3.077335 4.102059 6.081187 6.113097 7.381787 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724329 32 H 11.926388 13.249441 13.639033 12.769228 11.391962 33 H 11.047003 12.169956 12.157104 11.016439 9.767262 34 H 6.985985 8.266555 8.714500 7.997230 6.665139 35 H 8.114431 8.972917 8.842825 7.825110 6.828484 36 H 6.256485 7.319957 7.303545 6.217663 4.927891 37 H 2.914794 4.248420 5.283669 5.309345 4.310933 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599605 9.713036 9.737722 8.653308 7.387265 43 H 8.470728 9.682879 9.934968 9.031883 7.721376 31 32 33 34 35 31 C 0.000000 32 H 15.054186 0.000000 33 H 13.448181 4.165531 0.000000 34 H 10.112865 5.561706 6.092742 0.000000 35 H 9.972632 8.003802 6.997597 4.185578 0.000000 36 H 8.622633 6.889627 4.865445 3.979353 5.083133 37 H 6.626401 9.743007 9.761298 4.968425 7.445118 38 H 4.587856 11.772495 11.255791 6.877782 8.490692 39 H 2.672165 14.060658 13.148265 9.052600 9.897772 40 H 2.673249 13.250276 11.202923 8.612494 7.985670 41 H 4.602989 10.766439 8.885861 6.258053 6.131390 42 H 11.045224 5.193494 2.568674 4.792612 6.215871 43 H 11.294503 4.798110 3.534793 4.763701 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605890 2.255515 0.000000 39 H 8.319476 4.703008 2.462462 0.000000 40 H 6.540993 6.331134 4.957396 4.298186 0.000000 41 H 4.124329 4.781606 4.293615 4.957498 2.485962 42 H 2.492206 7.489582 8.827422 10.680010 8.921700 43 H 3.227044 6.963875 8.499288 10.550130 9.473370 41 42 43 41 H 0.000000 42 H 6.571576 0.000000 43 H 7.097914 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256881 0.0636731 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7042397165 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000015 0.000014 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2293. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2769 1323. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2417 1994. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001543 -0.000000461 -0.000000093 2 9 -0.000000631 -0.000002005 0.000000408 3 9 -0.000001732 0.000001364 -0.000000066 4 8 0.000001104 0.000000749 -0.000000295 5 1 0.000001112 0.000000947 -0.000000233 6 7 -0.000000539 0.000002508 -0.000000495 7 7 0.000000545 0.000001871 -0.000000361 8 7 -0.000000139 0.000002080 -0.000000340 9 7 0.000000211 -0.000000175 0.000000015 10 7 -0.000000220 -0.000002262 0.000000403 11 6 0.000000205 0.000002029 -0.000000331 12 6 -0.000000731 0.000002533 -0.000000275 13 6 0.000000019 0.000002039 -0.000000339 14 6 0.000000210 0.000001034 -0.000000199 15 6 -0.000000521 0.000000277 -0.000000002 16 6 -0.000000230 -0.000000591 0.000000127 17 6 -0.000000833 -0.000001192 0.000000302 18 6 -0.000001800 -0.000001022 0.000000370 19 6 -0.000002118 -0.000000129 0.000000230 20 6 -0.000001434 0.000000480 0.000000065 21 6 -0.000000056 0.000000652 -0.000000140 22 6 0.000000489 0.000000058 0.000000006 23 6 0.000001601 -0.000000981 -0.000000014 24 6 0.000000858 -0.000000714 -0.000000012 25 6 0.000000611 -0.000001071 0.000000142 26 6 0.000001270 -0.000001572 0.000000146 27 6 0.000001062 -0.000001789 0.000000246 28 6 0.000000179 -0.000001659 0.000000295 29 6 -0.000000507 -0.000001229 0.000000333 30 6 -0.000000246 -0.000000889 0.000000184 31 6 0.000000005 -0.000002043 0.000000260 32 1 0.000000602 0.000001884 -0.000000389 33 1 -0.000001338 0.000002880 -0.000000356 34 1 0.000000485 -0.000000746 0.000000080 35 1 -0.000002180 -0.000001627 0.000000500 36 1 -0.000000572 0.000001016 -0.000000117 37 1 0.000002175 -0.000001359 0.000000008 38 1 0.000001942 -0.000001667 0.000000088 39 1 0.000001561 -0.000002216 0.000000214 40 1 -0.000001140 -0.000001106 0.000000292 41 1 -0.000000742 -0.000000539 0.000000158 42 1 -0.000000644 0.000002225 -0.000000327 43 1 0.000000562 0.000002420 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002880 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 0.000000108 RMS 0.000000022 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 19 111 DE= -2.82D-11 DEPred=-3.17D-11 R= 8.91D-01 Trust test= 8.91D-01 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00137 0.00239 0.00345 0.01054 0.01116 Eigenvalues --- 0.01309 0.01575 0.01603 0.01698 0.01804 Eigenvalues --- 0.01851 0.01894 0.01974 0.02056 0.02094 Eigenvalues --- 0.02118 0.02146 0.02156 0.02189 0.02200 Eigenvalues --- 0.02209 0.02226 0.02283 0.02399 0.02446 Eigenvalues --- 0.02508 0.02565 0.02588 0.02628 0.02782 Eigenvalues --- 0.03319 0.03481 0.04769 0.05384 0.05818 Eigenvalues --- 0.05970 0.06085 0.06562 0.07342 0.07585 Eigenvalues --- 0.08360 0.09117 0.09453 0.10211 0.12361 Eigenvalues --- 0.13319 0.14270 0.15814 0.15896 0.15997 Eigenvalues --- 0.16006 0.16009 0.16014 0.16096 0.16141 Eigenvalues --- 0.16618 0.17079 0.17886 0.20790 0.21635 Eigenvalues --- 0.22009 0.22206 0.22866 0.23157 0.23796 Eigenvalues --- 0.23871 0.24359 0.24452 0.24629 0.24984 Eigenvalues --- 0.25134 0.25752 0.26165 0.27312 0.28622 Eigenvalues --- 0.29814 0.30267 0.31439 0.31966 0.33100 Eigenvalues --- 0.33334 0.33790 0.34371 0.34698 0.35015 Eigenvalues --- 0.35146 0.35285 0.35327 0.35410 0.35434 Eigenvalues --- 0.35476 0.35572 0.35715 0.35805 0.35965 Eigenvalues --- 0.36179 0.36387 0.37523 0.40295 0.42389 Eigenvalues --- 0.42523 0.44534 0.45808 0.46131 0.46385 Eigenvalues --- 0.46932 0.47846 0.48428 0.49352 0.49562 Eigenvalues --- 0.50741 0.51515 0.52397 0.53213 0.54199 Eigenvalues --- 0.55404 0.55598 0.57406 0.59318 0.61125 Eigenvalues --- 0.64785 0.67858 1.30114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-7.18131626D-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= 1.36564623D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 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0.00000 0.00000 2.09585 A7 2.27656 -0.00000 0.00000 -0.00000 -0.00000 2.27655 A8 1.95004 -0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 -0.00000 0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 -0.00000 0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 -0.00000 0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90266 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87436 -0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 -0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97810 -0.00000 0.00000 -0.00000 -0.00000 1.97810 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 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0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D99 3.12777 0.00000 0.00000 0.00000 0.00000 3.12777 D100 -0.00893 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 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 0.000014 0.000004 NO Predicted change in Energy=-2.769862D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584626 5.330259 7.265210 2 9 0 -1.125415 7.963661 3.821203 3 9 0 3.877712 9.621053 3.833790 4 8 0 3.100388 5.639145 4.899514 5 1 0 3.273676 5.388920 3.970152 6 7 0 5.295560 7.402832 0.961022 7 7 0 4.412878 6.002096 2.487235 8 7 0 4.967168 7.072497 3.096494 9 7 0 2.037912 7.548861 8.475191 10 7 0 -0.336793 9.378610 15.477747 11 6 0 4.632034 6.248131 1.207810 12 6 0 5.484377 7.896144 2.171188 13 6 0 4.926705 7.188457 4.545417 14 6 0 3.519860 6.944321 5.056014 15 6 0 2.407637 8.020047 4.911256 16 6 0 1.048159 7.531979 4.566377 17 6 0 0.103982 8.391343 4.139974 18 6 0 0.340276 9.823159 4.264327 19 6 0 1.629387 10.191005 4.202184 20 6 0 2.656461 9.360464 4.347689 21 6 0 3.044769 7.597287 6.287411 22 6 0 2.261843 6.935268 7.351264 23 6 0 0.958169 5.544111 8.847036 24 6 0 1.299526 6.773128 9.341384 25 6 0 0.947519 7.316333 10.666805 26 6 0 0.338391 6.517509 11.643100 27 6 0 0.004370 7.043563 12.880755 28 6 0 0.282824 8.386619 13.160066 29 6 0 0.896356 9.193150 12.195969 30 6 0 1.224971 8.657228 10.959786 31 6 0 -0.060406 8.936575 14.444094 32 1 0 4.301035 5.570791 0.434181 33 1 0 5.970545 8.826986 2.424552 34 1 0 0.817720 6.479350 4.673698 35 1 0 -0.478040 10.458572 4.597178 36 1 0 3.667894 8.390612 6.688350 37 1 0 0.377295 4.763381 9.315539 38 1 0 0.129671 5.472136 11.442435 39 1 0 -0.466086 6.422491 13.634606 40 1 0 1.110295 10.232234 12.419993 41 1 0 1.700179 9.271573 10.204327 42 1 0 5.298538 8.173783 4.816166 43 1 0 5.571034 6.420335 4.982507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112760 0.000000 3 F 5.953470 5.270521 0.000000 4 O 2.826564 4.942018 4.194711 0.000000 5 H 3.703207 5.099361 4.277196 0.977934 0.000000 6 N 7.603247 7.051531 3.896613 4.841600 4.147133 7 N 5.592801 6.024940 3.898264 2.770100 1.967945 8 N 5.644039 6.199915 2.868041 2.964835 2.542759 9 N 2.567434 5.642544 5.405686 4.190624 5.146633 10 N 9.355574 11.768561 12.385579 11.734429 12.703459 11 C 6.842607 6.551419 4.340665 4.042954 3.195921 12 C 6.909478 6.812962 2.884601 4.268631 3.796003 13 C 4.692512 6.144395 2.743050 2.420989 2.510332 14 C 3.351250 4.913491 2.964251 1.379832 1.912845 15 C 3.667888 3.697818 2.425959 2.479664 2.925496 16 C 3.524069 2.337960 3.592672 2.811662 3.146604 17 C 4.618402 1.340128 3.980826 4.138833 4.369250 18 C 5.544353 2.408805 3.569267 5.052490 5.324834 19 C 5.745518 3.563024 2.348516 4.834205 5.081097 20 C 5.089530 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858688 3.287808 2.400765 3.209202 22 C 1.744156 4.999244 4.711381 2.897270 3.853170 23 C 1.714746 5.954372 7.090686 4.492334 5.400894 24 C 2.544337 6.145739 6.715007 4.925366 5.887567 25 C 3.990143 7.181807 7.783821 6.380396 7.346502 26 C 4.704103 8.088025 9.118339 7.340034 8.292391 27 C 6.080046 9.175973 10.173191 8.675133 9.634576 28 C 6.766487 9.453909 10.071071 9.150082 10.118593 29 C 6.301431 8.702638 8.888061 8.409933 9.369519 30 C 4.984773 7.547498 7.664582 7.025163 7.983359 31 C 8.200489 10.720383 11.338247 10.581241 11.550126 32 H 7.355250 6.829650 5.304825 4.624438 3.686684 33 H 7.409140 7.283448 2.645078 4.952330 4.634898 34 H 2.936748 2.589537 4.465345 2.442849 2.777722 35 H 6.137799 2.691805 4.500753 6.010277 6.337974 36 H 3.746803 5.601664 3.115530 3.330551 4.068681 37 H 2.445986 6.533579 8.117850 5.261509 6.111750 38 H 4.425633 8.115794 9.442077 7.187688 8.107201 39 H 6.779940 9.955541 11.187286 9.467587 10.414210 40 H 7.129245 9.169733 9.041848 9.034076 9.976859 41 H 4.917898 7.102034 6.741479 6.579982 7.511048 42 H 5.279829 6.503943 2.253531 3.356069 3.545598 43 H 4.721276 6.969427 3.798880 2.592535 2.714135 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624844 6.143113 0.000000 10 N 15.695936 14.237753 13.665489 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192994 14.599597 13 C 3.609695 2.430552 1.454119 4.890617 12.329518 14 C 4.486902 2.878175 2.439435 3.775236 11.375942 15 C 4.932078 3.737511 3.277561 3.613909 11.001287 16 C 5.572762 4.240838 4.210738 4.032210 11.152853 17 C 6.167282 5.196790 5.145754 4.821200 11.389209 18 C 6.428425 5.860432 5.508004 5.077969 11.242635 19 C 5.632039 5.313740 4.699833 5.040476 11.474501 20 C 4.718758 4.221957 3.484200 4.549811 11.525541 21 C 5.785697 4.342544 3.762044 2.408835 9.953409 22 C 7.089235 5.399680 5.043876 1.299943 8.874827 23 C 9.190050 7.252023 7.174731 2.307193 7.768310 24 C 9.305658 7.567484 7.248439 1.377413 6.864475 25 C 10.635561 8.980050 8.574768 2.458903 5.389583 26 C 11.809492 10.034787 9.735402 3.740015 4.831800 27 C 13.046294 11.337762 10.970960 4.878485 3.509017 28 C 13.225431 11.689851 11.177901 5.072498 2.596077 29 C 12.197633 10.807787 10.191620 4.225048 3.510715 30 C 10.868233 9.433801 8.851371 2.839466 4.834405 31 C 14.588761 13.099156 12.550669 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584424 16.196229 33 H 2.150754 3.226493 2.129907 7.328671 14.507677 34 H 5.889638 4.234803 4.478540 4.133288 11.245714 35 H 7.476204 6.945006 6.585427 5.462180 10.934946 36 H 6.035503 4.889722 4.040665 2.560895 9.709127 37 H 10.047586 8.027832 8.066937 3.350035 7.731951 38 H 11.843733 9.940942 9.778408 4.093741 5.635767 39 H 13.956266 12.175586 11.874113 5.844509 3.486047 40 H 12.523177 11.289853 10.572939 4.860291 3.488925 41 H 10.092455 8.809184 8.125912 2.464085 5.654173 42 H 3.931476 3.305228 2.068794 4.940715 12.119319 43 H 4.148919 2.782558 2.084950 5.094640 12.401768 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065745 3.617666 1.516418 0.000000 15 C 4.669383 4.121850 2.677888 1.554084 0.000000 16 C 5.076652 5.054659 3.893786 2.587352 1.485037 17 C 5.804670 5.750651 4.986981 3.821155 2.457553 18 C 6.367284 5.878469 5.296792 4.361677 2.818460 19 C 5.790373 4.924660 4.472741 3.852774 2.412782 20 C 4.842349 3.857265 3.148130 2.661753 1.475209 21 C 5.490171 4.794193 2.596800 1.472554 1.574314 22 C 6.620573 6.175856 3.877934 2.617416 2.674255 23 C 8.505921 8.401521 6.079233 4.784841 4.870481 24 C 8.805467 8.377699 6.027456 4.829451 4.733788 25 C 10.207315 9.648563 7.302169 6.183552 5.979423 26 C 11.287303 10.867332 8.478201 7.327593 7.201189 27 C 12.581956 12.060356 9.681334 8.578759 8.381058 28 C 12.897487 12.167668 9.859686 8.845015 8.525965 29 C 11.973640 11.100828 8.876568 7.932148 7.531745 30 C 10.607208 9.795980 7.550116 6.561638 6.195919 31 C 14.298459 13.507454 11.221007 10.243214 9.889704 32 H 1.080210 3.134448 4.462126 4.884482 5.443162 33 H 3.150011 1.080287 2.876186 4.058925 4.419180 34 H 5.158957 5.481565 4.171696 2.768380 2.226661 35 H 7.438312 6.928338 6.317246 5.342630 3.791066 36 H 5.962894 4.893757 2.760787 2.185908 2.209894 37 H 9.275912 9.324068 7.023688 5.725013 5.841735 38 H 11.208076 10.977463 8.574739 7.378827 7.371382 39 H 13.433037 12.999600 10.596332 9.473770 9.322408 40 H 12.409220 11.385425 9.264907 8.416921 7.934607 41 H 9.933493 8.985726 6.839087 5.935695 5.484835 42 H 4.143982 2.665994 1.087397 2.175499 2.896547 43 H 3.893548 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726961 4.044955 3.616469 2.649924 22 C 3.095915 4.133873 4.643438 4.573460 3.880563 23 C 4.720567 5.567118 6.300259 6.604453 6.139452 24 C 4.841460 5.576972 5.999947 6.180782 5.785549 25 C 6.105068 6.668338 6.902510 7.107743 6.857856 26 C 7.184213 7.737125 8.085395 8.398123 8.165713 27 C 8.393862 8.844642 9.059901 9.373615 9.231188 28 C 8.669927 9.021866 9.011166 9.236487 9.178263 29 C 7.809815 8.134483 7.976032 8.089106 8.044965 30 C 6.494084 6.916441 6.853558 6.941268 6.801730 31 C 10.038480 10.319844 10.226154 10.455893 10.464150 32 H 5.612710 6.269264 6.959905 6.533141 5.690501 33 H 5.522168 6.127725 6.006418 4.885302 3.868617 34 H 1.082889 2.109502 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381289 4.359028 3.684827 2.728059 37 H 5.538026 6.326396 7.149648 7.561298 7.141940 38 H 7.236487 7.864373 8.396487 8.771437 8.475800 39 H 9.260490 9.713361 10.000844 10.371272 10.228823 40 H 8.305089 8.541678 8.202143 8.234290 8.265150 41 H 5.936143 6.332380 6.118594 6.072569 5.934862 42 H 4.305813 5.242898 5.254459 4.231883 2.933982 43 H 4.676036 5.872256 6.281387 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097032 4.721656 3.024831 2.507392 1.400824 27 C 7.281677 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209431 4.268415 2.793507 29 C 6.486410 5.516679 4.953247 3.764002 2.421446 30 C 5.125059 4.130579 3.771789 2.484877 1.400292 31 C 8.829908 7.726985 6.623697 5.706800 4.231903 32 H 6.320221 7.339356 9.052713 9.475914 10.908694 33 H 4.999400 6.450237 8.783478 8.595307 9.769728 34 H 2.968771 3.076152 4.279152 4.701674 6.052662 35 H 4.842935 5.244580 6.654015 6.264961 6.981852 36 H 1.085542 2.129428 4.483872 3.906918 4.937876 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291926 4.839895 2.725378 2.734146 2.161375 39 H 8.227242 6.869128 5.071575 4.655329 3.406622 40 H 6.949366 6.155327 5.896410 4.634550 3.406265 41 H 4.466922 3.730115 4.035690 2.673466 2.145541 42 H 2.752523 4.145137 6.480887 6.199317 7.341428 43 H 3.077337 4.102062 6.081190 6.113104 7.381798 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926387 13.249438 13.639027 12.769221 11.391955 33 H 11.047011 12.169964 12.157111 11.016444 9.767267 34 H 6.985969 8.266538 8.714484 7.997215 6.665126 35 H 8.114404 8.972884 8.842791 7.825080 6.828460 36 H 6.256489 7.319961 7.303548 6.217665 4.927892 37 H 2.914793 4.248420 5.283670 5.309346 4.310934 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599612 9.713044 9.737729 8.653312 7.387269 43 H 8.470743 9.682896 9.934983 9.031896 7.721387 31 32 33 34 35 31 C 0.000000 32 H 15.054180 0.000000 33 H 13.448187 4.165531 0.000000 34 H 10.112847 5.561698 6.092755 0.000000 35 H 9.972594 8.003781 6.997615 4.185578 0.000000 36 H 8.622636 6.889623 4.865449 3.979352 5.083132 37 H 6.626402 9.743007 9.761303 4.968421 7.445115 38 H 4.587856 11.772496 11.255800 6.877767 8.490666 39 H 2.672164 14.060657 13.148274 9.052583 9.897737 40 H 2.673248 13.250267 11.202927 8.612480 7.985641 41 H 4.602988 10.766430 8.885864 6.258043 6.131372 42 H 11.045231 5.193493 2.568673 4.792612 6.215872 43 H 11.294520 4.798114 3.534786 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605895 2.255513 0.000000 39 H 8.319481 4.703007 2.462461 0.000000 40 H 6.540994 6.331135 4.957396 4.298186 0.000000 41 H 4.124329 4.781607 4.293615 4.957497 2.485962 42 H 2.492206 7.489582 8.827430 10.680019 8.921703 43 H 3.227047 6.963877 8.499304 10.550148 9.473381 41 42 43 41 H 0.000000 42 H 6.571576 0.000000 43 H 7.097921 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256890 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7048650343 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000025 -0.000015 0.000010 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2642 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2682. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1794 1303. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001557 -0.000000393 -0.000000086 2 9 -0.000000615 -0.000001985 0.000000394 3 9 -0.000001730 0.000001358 -0.000000059 4 8 0.000001050 0.000000821 -0.000000249 5 1 0.000001174 0.000000921 -0.000000265 6 7 -0.000000551 0.000002551 -0.000000347 7 7 0.000000638 0.000001772 -0.000000357 8 7 -0.000000047 0.000002157 -0.000000407 9 7 0.000000211 -0.000000187 0.000000117 10 7 -0.000000206 -0.000002242 0.000000504 11 6 0.000000245 0.000002017 -0.000000339 12 6 -0.000000847 0.000002589 -0.000000384 13 6 -0.000000040 0.000002026 -0.000000384 14 6 0.000000190 0.000000982 -0.000000179 15 6 -0.000000508 0.000000428 -0.000000037 16 6 -0.000000196 -0.000000588 0.000000154 17 6 -0.000000861 -0.000001278 0.000000310 18 6 -0.000001804 -0.000000978 0.000000319 19 6 -0.000001923 -0.000000239 0.000000277 20 6 -0.000001600 0.000000467 0.000000084 21 6 -0.000000062 0.000000631 -0.000000125 22 6 0.000000474 -0.000000023 -0.000000155 23 6 0.000001563 -0.000000866 -0.000000012 24 6 0.000000829 -0.000000786 0.000000113 25 6 0.000000616 -0.000001081 0.000000092 26 6 0.000001285 -0.000001529 0.000000142 27 6 0.000001094 -0.000001789 0.000000242 28 6 0.000000164 -0.000001649 0.000000409 29 6 -0.000000513 -0.000001253 0.000000290 30 6 -0.000000286 -0.000000915 0.000000184 31 6 0.000000017 -0.000002109 0.000000065 32 1 0.000000619 0.000001852 -0.000000387 33 1 -0.000001363 0.000002843 -0.000000360 34 1 0.000000475 -0.000000741 0.000000069 35 1 -0.000002232 -0.000001606 0.000000493 36 1 -0.000000570 0.000001017 -0.000000101 37 1 0.000002183 -0.000001346 0.000000007 38 1 0.000001974 -0.000001675 0.000000100 39 1 0.000001603 -0.000002224 0.000000211 40 1 -0.000001150 -0.000001086 0.000000282 41 1 -0.000000771 -0.000000527 0.000000160 42 1 -0.000000634 0.000002240 -0.000000314 43 1 0.000000550 0.000002420 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002843 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 0.000000216 RMS 0.000000050 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 19 112 DE= 3.64D-11 DEPred=-2.77D-12 R=-1.31D+01 Trust test=-1.31D+01 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00078 0.00238 0.00426 0.01070 0.01132 Eigenvalues --- 0.01334 0.01574 0.01607 0.01701 0.01804 Eigenvalues --- 0.01851 0.01898 0.01975 0.02064 0.02094 Eigenvalues --- 0.02119 0.02147 0.02156 0.02189 0.02200 Eigenvalues --- 0.02209 0.02227 0.02283 0.02402 0.02448 Eigenvalues --- 0.02508 0.02566 0.02590 0.02631 0.02824 Eigenvalues --- 0.03314 0.03484 0.04754 0.05385 0.05811 Eigenvalues --- 0.05978 0.06171 0.06584 0.07356 0.07651 Eigenvalues --- 0.08368 0.09163 0.09517 0.10401 0.12407 Eigenvalues --- 0.13310 0.14352 0.15819 0.15895 0.15997 Eigenvalues --- 0.16008 0.16008 0.16017 0.16102 0.16157 Eigenvalues --- 0.16635 0.17099 0.17896 0.20790 0.21687 Eigenvalues --- 0.22014 0.22239 0.22898 0.23213 0.23805 Eigenvalues --- 0.23871 0.24356 0.24476 0.24626 0.24986 Eigenvalues --- 0.25140 0.25812 0.26204 0.27330 0.28633 Eigenvalues --- 0.29864 0.30170 0.31438 0.31985 0.33045 Eigenvalues --- 0.33281 0.33561 0.34377 0.34699 0.35017 Eigenvalues --- 0.35144 0.35280 0.35317 0.35409 0.35433 Eigenvalues --- 0.35474 0.35576 0.35690 0.35769 0.35960 Eigenvalues --- 0.36168 0.36359 0.37360 0.40496 0.42442 Eigenvalues --- 0.42522 0.44222 0.45807 0.46282 0.46379 Eigenvalues --- 0.46966 0.47854 0.48458 0.49269 0.49713 Eigenvalues --- 0.50768 0.51631 0.52351 0.53151 0.54269 Eigenvalues --- 0.55358 0.55612 0.57284 0.59247 0.61133 Eigenvalues --- 0.64786 0.67778 1.30094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-5.42395444D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11625 0.88375 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 0.00000 -0.00000 2.60750 R7 2.55952 0.00000 -0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 0.00000 0.00000 -0.00000 0.00000 2.45654 R14 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R18 2.86561 0.00000 0.00000 -0.00000 0.00000 2.86561 R19 2.05488 -0.00000 -0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 -0.00000 0.00000 -0.00000 2.06683 R21 2.93679 -0.00000 0.00000 -0.00000 0.00000 2.93679 R22 2.78272 -0.00000 0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 -0.00000 0.00000 -0.00000 2.78774 R25 2.97502 0.00000 0.00000 0.00000 0.00000 2.97502 R26 2.54363 0.00000 0.00000 -0.00000 0.00000 2.54363 R27 2.04636 -0.00000 -0.00000 0.00000 -0.00000 2.04636 R28 2.75239 0.00000 0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 0.00000 0.00000 0.00000 0.00000 2.53602 R30 2.05640 0.00000 0.00000 -0.00000 0.00000 2.05640 R31 2.51117 -0.00000 -0.00000 0.00000 0.00000 2.51117 R32 2.79208 0.00000 -0.00000 0.00000 -0.00000 2.79208 R33 2.05138 -0.00000 0.00000 -0.00000 -0.00000 2.05138 R34 2.58512 -0.00000 -0.00000 0.00000 0.00000 2.58512 R35 2.04095 -0.00000 -0.00000 0.00000 0.00000 2.04095 R36 2.78741 -0.00000 -0.00000 0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 -0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 -0.00000 -0.00000 0.00000 0.00000 2.61854 R40 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 -0.00000 0.00000 2.64318 R44 2.71818 -0.00000 0.00000 -0.00000 -0.00000 2.71818 R45 2.62076 -0.00000 -0.00000 0.00000 -0.00000 2.62076 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 0.00000 -0.00000 0.00000 0.00000 2.04751 A1 1.55237 0.00000 0.00000 -0.00000 0.00000 1.55237 A2 1.87124 0.00000 0.00000 -0.00000 0.00000 1.87124 A3 1.79422 -0.00000 0.00000 -0.00000 0.00000 1.79422 A4 1.79382 -0.00000 -0.00000 0.00000 -0.00000 1.79382 A5 1.91075 0.00000 -0.00000 0.00000 -0.00000 1.91075 A6 2.09585 -0.00000 -0.00000 0.00000 -0.00000 2.09585 A7 2.27655 0.00000 0.00000 -0.00000 0.00000 2.27656 A8 1.95004 0.00000 -0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 -0.00000 -0.00000 0.00000 0.00000 2.00036 A10 2.15819 0.00000 0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 -0.00000 -0.00000 0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 -0.00000 0.00000 -0.00000 1.92560 A13 2.21583 0.00000 0.00000 -0.00000 0.00000 2.21583 A14 2.14172 -0.00000 -0.00000 0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 -0.00000 0.00000 1.92675 A16 1.88688 0.00000 0.00000 -0.00000 0.00000 1.88688 A17 1.90267 -0.00000 -0.00000 0.00000 -0.00000 1.90266 A18 1.95982 -0.00000 -0.00000 0.00000 0.00000 1.95982 A19 1.87436 0.00000 -0.00000 0.00000 -0.00000 1.87436 A20 1.91286 0.00000 -0.00000 0.00000 -0.00000 1.91286 A21 1.97810 0.00000 0.00000 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0.00000 0.00000 0.00000 0.01829 D91 0.00747 -0.00000 0.00000 0.00000 0.00000 0.00747 D92 -3.12402 0.00000 0.00000 0.00000 0.00000 -3.12401 D93 3.13493 0.00000 0.00000 -0.00000 -0.00000 3.13493 D94 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 0.00000 -0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D99 3.12777 -0.00000 -0.00000 -0.00000 -0.00000 3.12777 D100 -0.00892 -0.00000 -0.00000 -0.00000 -0.00000 -0.00893 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 0.00000 0.00000 -0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 -0.00000 -0.00000 -0.00000 3.13538 D104 -0.00335 -0.00000 -0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 -0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D111 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.217518D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584612 5.330265 7.265205 2 9 0 -1.125414 7.963667 3.821191 3 9 0 3.877715 9.621054 3.833791 4 8 0 3.100383 5.639147 4.899514 5 1 0 3.273678 5.388919 3.970154 6 7 0 5.295563 7.402827 0.961026 7 7 0 4.412887 6.002089 2.487240 8 7 0 4.967170 7.072494 3.096498 9 7 0 2.037909 7.548863 8.475190 10 7 0 -0.336781 9.378602 15.477755 11 6 0 4.632043 6.248122 1.207815 12 6 0 5.484375 7.896143 2.171191 13 6 0 4.926703 7.188456 4.545420 14 6 0 3.519857 6.944323 5.056014 15 6 0 2.407635 8.020049 4.911253 16 6 0 1.048157 7.531983 4.566371 17 6 0 0.103982 8.391347 4.139965 18 6 0 0.340277 9.823163 4.264319 19 6 0 1.629389 10.191008 4.202179 20 6 0 2.656462 9.360467 4.347687 21 6 0 3.044764 7.597289 6.287410 22 6 0 2.261836 6.935271 7.351262 23 6 0 0.958158 5.544116 8.847032 24 6 0 1.299521 6.773130 9.341383 25 6 0 0.947517 7.316333 10.666806 26 6 0 0.338402 6.517506 11.643104 27 6 0 0.004384 7.043557 12.880761 28 6 0 0.282830 8.386615 13.160070 29 6 0 0.896350 9.193151 12.195969 30 6 0 1.224962 8.657231 10.959785 31 6 0 -0.060397 8.936569 14.444100 32 1 0 4.301050 5.570779 0.434187 33 1 0 5.970537 8.826988 2.424554 34 1 0 0.817717 6.479354 4.673692 35 1 0 -0.478039 10.458577 4.597167 36 1 0 3.667889 8.390614 6.688350 37 1 0 0.377280 4.763387 9.315534 38 1 0 0.129689 5.472130 11.442441 39 1 0 -0.466063 6.422482 13.634615 40 1 0 1.110282 10.232236 12.419991 41 1 0 1.700161 9.271579 10.204323 42 1 0 5.298536 8.173783 4.816169 43 1 0 5.571030 6.420335 4.982514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112757 0.000000 3 F 5.953469 5.270521 0.000000 4 O 2.826564 4.942018 4.194711 0.000000 5 H 3.703208 5.099365 4.277198 0.977934 0.000000 6 N 7.603245 7.051527 3.896615 4.841598 4.147131 7 N 5.592802 6.024948 3.898271 2.770101 1.967945 8 N 5.644039 6.199916 2.868044 2.964835 2.542757 9 N 2.567434 5.642551 5.405687 4.190624 5.146633 10 N 9.355573 11.768579 12.385582 11.734428 12.703459 11 C 6.842607 6.551423 4.340672 4.042953 3.195919 12 C 6.909476 6.812957 2.884600 4.268629 3.796000 13 C 4.692513 6.144395 2.743051 2.420989 2.510331 14 C 3.351251 4.913491 2.964251 1.379832 1.912845 15 C 3.667887 3.697818 2.425959 2.479664 2.925499 16 C 3.524067 2.337960 3.592671 2.811662 3.146607 17 C 4.618400 1.340128 3.980826 4.138833 4.369254 18 C 5.544351 2.408805 3.569267 5.052490 5.324838 19 C 5.745516 3.563024 2.348516 4.834206 5.081101 20 C 5.089528 4.065813 1.350353 3.788113 4.036914 21 C 2.868366 4.858688 3.287807 2.400765 3.209202 22 C 1.744156 4.999246 4.711380 2.897269 3.853171 23 C 1.714746 5.954375 7.090686 4.492334 5.400895 24 C 2.544337 6.145747 6.715007 4.925365 5.887567 25 C 3.990143 7.181819 7.783822 6.380395 7.346502 26 C 4.704103 8.088044 9.118340 7.340032 8.292390 27 C 6.080046 9.175993 10.173193 8.675131 9.634575 28 C 6.766487 9.453925 10.071073 9.150081 10.118593 29 C 6.301430 8.702647 8.888063 8.409933 9.369520 30 C 4.984773 7.547504 7.664583 7.025163 7.983360 31 C 8.200488 10.720400 11.338249 10.581240 11.550126 32 H 7.355250 6.829658 5.304833 4.624438 3.686683 33 H 7.409137 7.283437 2.645070 4.952327 4.634895 34 H 2.936746 2.589537 4.465345 2.442849 2.777725 35 H 6.137797 2.691805 4.500753 6.010277 6.337977 36 H 3.746804 5.601664 3.115528 3.330551 4.068681 37 H 2.445986 6.533581 8.117849 5.261509 6.111751 38 H 4.425633 8.115817 9.442077 7.187685 8.107199 39 H 6.779940 9.955565 11.187288 9.467584 10.414208 40 H 7.129244 9.169738 9.041850 9.034077 9.976861 41 H 4.917898 7.102033 6.741480 6.579983 7.511050 42 H 5.279830 6.503943 2.253530 3.356070 3.545597 43 H 4.721278 6.969427 3.798880 2.592536 2.714133 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624845 6.143112 0.000000 10 N 15.695936 14.237754 13.665487 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825356 15.431146 12 C 1.320421 2.198957 1.342420 7.192992 14.599595 13 C 3.609695 2.430551 1.454119 4.890615 12.329515 14 C 4.486901 2.878177 2.439436 3.775236 11.375942 15 C 4.932077 3.737518 3.277563 3.613912 11.001292 16 C 5.572759 4.240845 4.210738 4.032215 11.152863 17 C 6.167279 5.196799 5.145755 4.821206 11.389223 18 C 6.428424 5.860441 5.508006 5.077976 11.242650 19 C 5.632039 5.313749 4.699835 5.040481 11.474512 20 C 4.718758 4.221965 3.484202 4.549813 11.525547 21 C 5.785696 4.342547 3.762044 2.408835 9.953409 22 C 7.089233 5.399682 5.043876 1.299943 8.874827 23 C 9.190048 7.252024 7.174731 2.307193 7.768309 24 C 9.305657 7.567485 7.248438 1.377413 6.864475 25 C 10.635560 8.980051 8.574767 2.458903 5.389583 26 C 11.809489 10.034786 9.735399 3.740014 4.831800 27 C 13.046292 11.337762 10.970957 4.878485 3.509017 28 C 13.225430 11.689852 11.177900 5.072498 2.596077 29 C 12.197634 10.807790 10.191621 4.225049 3.510715 30 C 10.868233 9.433804 8.851372 2.839467 4.834405 31 C 14.588761 13.099157 12.550668 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584426 16.196232 33 H 2.150754 3.226493 2.129907 7.328667 14.507673 34 H 5.889634 4.234808 4.478540 4.133293 11.245723 35 H 7.476203 6.945015 6.585429 5.462188 10.934966 36 H 6.035502 4.889724 4.040665 2.560894 9.709126 37 H 10.047584 8.027833 8.066937 3.350036 7.731950 38 H 11.843728 9.940939 9.778402 4.093739 5.635767 39 H 13.956263 12.175584 11.874108 5.844508 3.486047 40 H 12.523179 11.289857 10.572941 4.860292 3.488925 41 H 10.092457 8.809189 8.125915 2.464087 5.654173 42 H 3.931477 3.305228 2.068794 4.940714 12.119315 43 H 4.148920 2.782555 2.084949 5.094635 12.401760 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065745 3.617664 1.516418 0.000000 15 C 4.669386 4.121847 2.677888 1.554085 0.000000 16 C 5.076656 5.054654 3.893786 2.587352 1.485036 17 C 5.804675 5.750646 4.986981 3.821155 2.457553 18 C 6.367290 5.878464 5.296792 4.361678 2.818460 19 C 5.790380 4.924657 4.472742 3.852774 2.412782 20 C 4.842355 3.857262 3.148130 2.661753 1.475209 21 C 5.490172 4.794192 2.596800 1.472554 1.574314 22 C 6.620574 6.175854 3.877934 2.617416 2.674256 23 C 8.505921 8.401519 6.079233 4.784841 4.870481 24 C 8.805468 8.377697 6.027454 4.829450 4.733791 25 C 10.207316 9.648561 7.302166 6.183551 5.979427 26 C 11.287302 10.867328 8.478196 7.327591 7.201193 27 C 12.581956 12.060352 9.681329 8.578757 8.381063 28 C 12.897488 12.167666 9.859682 8.845014 8.525969 29 C 11.973643 11.100828 8.876567 7.932148 7.531748 30 C 10.607210 9.795980 7.550116 6.561639 6.195922 31 C 14.298460 13.507452 11.221003 10.243213 9.889709 32 H 1.080210 3.134448 4.462126 4.884483 5.443167 33 H 3.150011 1.080287 2.876187 4.058921 4.419173 34 H 5.158958 5.481560 4.171696 2.768380 2.226661 35 H 7.438318 6.928334 6.317247 5.342630 3.791067 36 H 5.962896 4.893756 2.760787 2.185908 2.209894 37 H 9.275912 9.324066 7.023688 5.725013 5.841736 38 H 11.208074 10.977458 8.574731 7.378824 7.371387 39 H 13.433035 12.999595 10.596325 9.473768 9.322414 40 H 12.409224 11.385426 9.264908 8.416922 7.934610 41 H 9.933497 8.985728 6.839090 5.935697 5.484836 42 H 4.143983 2.665994 1.087397 2.175499 2.896547 43 H 3.893546 3.176327 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636793 3.726961 4.044955 3.616469 2.649924 22 C 3.095917 4.133875 4.643440 4.573460 3.880563 23 C 4.720569 5.567120 6.300261 6.604454 6.139453 24 C 4.841465 5.576978 5.999953 6.180786 5.785551 25 C 6.105074 6.668347 6.902520 7.107749 6.857859 26 C 7.184224 7.737140 8.085410 8.398133 8.165718 27 C 8.393873 8.844658 9.059918 9.373626 9.231194 28 C 8.669935 9.021879 9.011180 9.236496 9.178268 29 C 7.809820 8.134490 7.976040 8.089112 8.044969 30 C 6.494088 6.916446 6.853563 6.941272 6.801733 31 C 10.038490 10.319858 10.226169 10.455904 10.464156 32 H 5.612716 6.269273 6.959914 6.533151 5.690509 33 H 5.522159 6.127714 6.006407 4.885292 3.868609 34 H 1.082889 2.109502 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478942 4.381289 4.359028 3.684826 2.728058 37 H 5.538027 6.326397 7.149649 7.561299 7.141940 38 H 7.236499 7.864391 8.396504 8.771448 8.475805 39 H 9.260502 9.713380 10.000864 10.371285 10.228829 40 H 8.305093 8.541682 8.202149 8.234294 8.265153 41 H 5.936144 6.332379 6.118593 6.072568 5.934863 42 H 4.305813 5.242898 5.254458 4.231882 2.933982 43 H 4.676036 5.872256 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097031 4.721656 3.024831 2.507392 1.400824 27 C 7.281676 5.973539 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486411 5.516680 4.953247 3.764001 2.421446 30 C 5.125060 4.130579 3.771789 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320224 7.339358 9.052713 9.475916 10.908695 33 H 4.999397 6.450234 8.783475 8.595304 9.769725 34 H 2.968772 3.076154 4.279155 4.701679 6.052669 35 H 4.842936 5.244583 6.654017 6.264968 6.981864 36 H 1.085542 2.129428 4.483872 3.906917 4.937875 37 H 4.931126 3.482383 1.080023 2.211394 2.944255 38 H 6.291924 4.839894 2.725379 2.734146 2.161375 39 H 8.227241 6.869127 5.071576 4.655328 3.406622 40 H 6.949368 6.155328 5.896409 4.634550 3.406265 41 H 4.466924 3.730116 4.035689 2.673466 2.145541 42 H 2.752524 4.145137 6.480887 6.199316 7.341426 43 H 3.077337 4.102060 6.081189 6.113101 7.381793 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926387 13.249439 13.639030 12.769224 11.391958 33 H 11.047006 12.169958 12.157107 11.016443 9.767265 34 H 6.985980 8.266549 8.714492 7.997221 6.665130 35 H 8.114423 8.972905 8.842808 7.825091 6.828467 36 H 6.256486 7.319958 7.303547 6.217665 4.927893 37 H 2.914794 4.248420 5.283669 5.309345 4.310932 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874066 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599607 9.713038 9.737726 8.653312 7.387269 43 H 8.470733 9.682886 9.934976 9.031893 7.721385 31 32 33 34 35 31 C 0.000000 32 H 15.054183 0.000000 33 H 13.448184 4.165531 0.000000 34 H 10.112856 5.561701 6.092747 0.000000 35 H 9.972613 8.003791 6.997604 4.185578 0.000000 36 H 8.622635 6.889625 4.865446 3.979353 5.083132 37 H 6.626401 9.743007 9.761300 4.968423 7.445116 38 H 4.587856 11.772495 11.255793 6.877780 8.490687 39 H 2.672164 14.060657 13.148268 9.052595 9.897761 40 H 2.673248 13.250271 11.202926 8.612484 7.985648 41 H 4.602988 10.766434 8.885864 6.258044 6.131372 42 H 11.045228 5.193494 2.568673 4.792612 6.215872 43 H 11.294513 4.798112 3.534790 4.763701 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605890 2.255516 0.000000 39 H 8.319477 4.703008 2.462462 0.000000 40 H 6.540996 6.331133 4.957396 4.298186 0.000000 41 H 4.124332 4.781605 4.293615 4.957498 2.485962 42 H 2.492206 7.489582 8.827423 10.680012 8.921705 43 H 3.227046 6.963877 8.499291 10.550136 9.473380 41 42 43 41 H 0.000000 42 H 6.571580 0.000000 43 H 7.097923 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256886 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7045919237 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000018 0.000012 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 616. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1942 33. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2929 1771. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001590 -0.000000435 -0.000000076 2 9 -0.000000584 -0.000001973 0.000000425 3 9 -0.000001714 0.000001360 -0.000000079 4 8 0.000001084 0.000000773 -0.000000244 5 1 0.000001133 0.000000955 -0.000000274 6 7 -0.000000532 0.000002519 -0.000000341 7 7 0.000000482 0.000001851 -0.000000362 8 7 -0.000000036 0.000002120 -0.000000406 9 7 0.000000133 -0.000000175 0.000000063 10 7 -0.000000240 -0.000002224 0.000000453 11 6 0.000000209 0.000002063 -0.000000362 12 6 -0.000000735 0.000002533 -0.000000385 13 6 0.000000001 0.000002010 -0.000000366 14 6 0.000000186 0.000000991 -0.000000208 15 6 -0.000000475 0.000000363 -0.000000005 16 6 -0.000000219 -0.000000582 0.000000122 17 6 -0.000000900 -0.000001264 0.000000289 18 6 -0.000001784 -0.000000970 0.000000363 19 6 -0.000001982 -0.000000265 0.000000270 20 6 -0.000001585 0.000000535 0.000000048 21 6 -0.000000070 0.000000642 -0.000000143 22 6 0.000000486 -0.000000003 -0.000000094 23 6 0.000001607 -0.000000880 0.000000015 24 6 0.000000818 -0.000000764 0.000000098 25 6 0.000000634 -0.000001081 0.000000093 26 6 0.000001270 -0.000001519 0.000000111 27 6 0.000001031 -0.000001899 0.000000185 28 6 0.000000175 -0.000001667 0.000000320 29 6 -0.000000434 -0.000001202 0.000000212 30 6 -0.000000234 -0.000000945 0.000000184 31 6 -0.000000014 -0.000002045 0.000000295 32 1 0.000000579 0.000001878 -0.000000383 33 1 -0.000001324 0.000002829 -0.000000354 34 1 0.000000477 -0.000000753 0.000000078 35 1 -0.000002212 -0.000001621 0.000000510 36 1 -0.000000555 0.000001021 -0.000000097 37 1 0.000002189 -0.000001354 0.000000010 38 1 0.000001937 -0.000001662 0.000000095 39 1 0.000001547 -0.000002215 0.000000220 40 1 -0.000001127 -0.000001075 0.000000309 41 1 -0.000000738 -0.000000542 0.000000188 42 1 -0.000000635 0.000002250 -0.000000314 43 1 0.000000558 0.000002421 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002829 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 0.000000143 RMS 0.000000037 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 19 113 DE= -7.28D-12 DEPred=-1.22D-11 R= 5.98D-01 Trust test= 5.98D-01 RLast= 3.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00162 0.00237 0.00359 0.01052 0.01098 Eigenvalues --- 0.01288 0.01585 0.01607 0.01696 0.01805 Eigenvalues --- 0.01851 0.01893 0.01977 0.02050 0.02094 Eigenvalues --- 0.02118 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02226 0.02283 0.02397 0.02445 Eigenvalues --- 0.02508 0.02565 0.02589 0.02628 0.02822 Eigenvalues --- 0.03319 0.03469 0.04759 0.05329 0.05805 Eigenvalues --- 0.05961 0.06062 0.06557 0.07348 0.07556 Eigenvalues --- 0.08343 0.09076 0.09467 0.10079 0.12383 Eigenvalues --- 0.13275 0.14070 0.15814 0.15879 0.15994 Eigenvalues --- 0.16006 0.16008 0.16015 0.16088 0.16140 Eigenvalues --- 0.16618 0.17058 0.17891 0.20798 0.21627 Eigenvalues --- 0.22001 0.22217 0.22852 0.23119 0.23769 Eigenvalues --- 0.23856 0.24355 0.24463 0.24626 0.24982 Eigenvalues --- 0.25133 0.25713 0.26164 0.27287 0.28608 Eigenvalues --- 0.29838 0.30195 0.31311 0.31894 0.33056 Eigenvalues --- 0.33274 0.33564 0.34361 0.34697 0.35014 Eigenvalues --- 0.35144 0.35280 0.35316 0.35408 0.35433 Eigenvalues --- 0.35474 0.35570 0.35694 0.35775 0.35962 Eigenvalues --- 0.36158 0.36365 0.37309 0.40328 0.42412 Eigenvalues --- 0.42521 0.44165 0.45791 0.45994 0.46385 Eigenvalues --- 0.46930 0.47853 0.48459 0.49143 0.49479 Eigenvalues --- 0.50741 0.51496 0.52228 0.53080 0.54119 Eigenvalues --- 0.55315 0.55622 0.57264 0.59181 0.61138 Eigenvalues --- 0.64787 0.67619 1.30080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-3.05940566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59921 0.40079 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 -0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 -0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 0.00000 -0.00000 0.00000 0.00000 2.04130 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 0.00000 -0.00000 0.00000 0.00000 2.86561 R19 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 R20 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.93679 0.00000 -0.00000 -0.00000 -0.00000 2.93679 R22 2.78272 0.00000 0.00000 0.00000 0.00000 2.78272 R23 2.80631 0.00000 0.00000 0.00000 0.00000 2.80631 R24 2.78774 -0.00000 0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 -0.00000 -0.00000 0.00000 0.00000 2.97502 R26 2.54363 -0.00000 -0.00000 -0.00000 -0.00000 2.54363 R27 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 R28 2.75239 0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 0.00000 -0.00000 0.00000 -0.00000 2.53602 R30 2.05640 0.00000 -0.00000 0.00000 0.00000 2.05640 R31 2.51117 -0.00000 -0.00000 -0.00000 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0.00000 0.00747 D92 -3.12401 -0.00000 -0.00000 0.00000 -0.00000 -3.12401 D93 3.13493 -0.00000 0.00000 -0.00000 -0.00000 3.13493 D94 -0.00541 -0.00000 0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 -0.00000 0.00000 -0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D99 3.12777 0.00000 0.00000 -0.00000 0.00000 3.12777 D100 -0.00893 0.00000 0.00000 -0.00000 0.00000 -0.00893 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D103 3.13538 0.00000 0.00000 -0.00000 0.00000 3.13538 D104 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 0.00000 -0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 -0.00000 0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 -0.00000 0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 -0.00000 0.00000 -0.00000 0.00089 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 0.000005 0.000004 NO Predicted change in Energy=-4.318202D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584620 5.330262 7.265208 2 9 0 -1.125415 7.963666 3.821200 3 9 0 3.877714 9.621053 3.833790 4 8 0 3.100385 5.639146 4.899514 5 1 0 3.273676 5.388919 3.970152 6 7 0 5.295562 7.402829 0.961024 7 7 0 4.412880 6.002093 2.487237 8 7 0 4.967169 7.072495 3.096495 9 7 0 2.037911 7.548862 8.475190 10 7 0 -0.336790 9.378607 15.477749 11 6 0 4.632036 6.248127 1.207812 12 6 0 5.484377 7.896142 2.171190 13 6 0 4.926704 7.188455 4.545418 14 6 0 3.519859 6.944322 5.056013 15 6 0 2.407637 8.020048 4.911255 16 6 0 1.048158 7.531982 4.566375 17 6 0 0.103983 8.391347 4.139971 18 6 0 0.340278 9.823163 4.264325 19 6 0 1.629389 10.191007 4.202183 20 6 0 2.656463 9.360465 4.347688 21 6 0 3.044767 7.597288 6.287411 22 6 0 2.261840 6.935269 7.351263 23 6 0 0.958164 5.544113 8.847034 24 6 0 1.299524 6.773129 9.341384 25 6 0 0.947518 7.316333 10.666805 26 6 0 0.338400 6.517506 11.643103 27 6 0 0.004380 7.043559 12.880759 28 6 0 0.282826 8.386617 13.160067 29 6 0 0.896348 9.193152 12.195967 30 6 0 1.224963 8.657230 10.959784 31 6 0 -0.060404 8.936572 14.444095 32 1 0 4.301039 5.570787 0.434183 33 1 0 5.970545 8.826985 2.424553 34 1 0 0.817718 6.479353 4.673695 35 1 0 -0.478037 10.458577 4.597176 36 1 0 3.667893 8.390613 6.688350 37 1 0 0.377288 4.763384 9.315537 38 1 0 0.129688 5.472131 11.442441 39 1 0 -0.466068 6.422485 13.634613 40 1 0 1.110281 10.232237 12.419989 41 1 0 1.700164 9.271578 10.204322 42 1 0 5.298538 8.173781 4.816167 43 1 0 5.571032 6.420333 4.982510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112758 0.000000 3 F 5.953470 5.270521 0.000000 4 O 2.826564 4.942018 4.194710 0.000000 5 H 3.703207 5.099364 4.277197 0.977934 0.000000 6 N 7.603247 7.051531 3.896613 4.841599 4.147132 7 N 5.592801 6.024943 3.898266 2.770100 1.967945 8 N 5.644039 6.199916 2.868042 2.964835 2.542758 9 N 2.567434 5.642546 5.405687 4.190624 5.146633 10 N 9.355573 11.768565 12.385581 11.734428 12.703459 11 C 6.842607 6.551421 4.340667 4.042954 3.195920 12 C 6.909477 6.812962 2.884601 4.268631 3.796002 13 C 4.692512 6.144395 2.743051 2.420989 2.510331 14 C 3.351250 4.913491 2.964251 1.379832 1.912845 15 C 3.667888 3.697818 2.425959 2.479664 2.925497 16 C 3.524069 2.337960 3.592671 2.811662 3.146606 17 C 4.618401 1.340128 3.980826 4.138833 4.369252 18 C 5.544352 2.408805 3.569267 5.052490 5.324836 19 C 5.745517 3.563024 2.348516 4.834205 5.081099 20 C 5.089529 4.065813 1.350353 3.788113 4.036913 21 C 2.868366 4.858688 3.287808 2.400765 3.209202 22 C 1.744156 4.999245 4.711381 2.897269 3.853170 23 C 1.714746 5.954372 7.090686 4.492334 5.400895 24 C 2.544337 6.145742 6.715008 4.925366 5.887567 25 C 3.990143 7.181811 7.783822 6.380395 7.346502 26 C 4.704103 8.088035 9.118340 7.340033 8.292390 27 C 6.080046 9.175982 10.173193 8.675131 9.634575 28 C 6.766487 9.453913 10.071073 9.150081 10.118593 29 C 6.301430 8.702637 8.888062 8.409933 9.369520 30 C 4.984773 7.547496 7.664583 7.025163 7.983360 31 C 8.200488 10.720387 11.338248 10.581240 11.550126 32 H 7.355249 6.829653 5.304827 4.624438 3.686683 33 H 7.409139 7.283446 2.645077 4.952329 4.634897 34 H 2.936747 2.589537 4.465344 2.442849 2.777724 35 H 6.137798 2.691805 4.500753 6.010277 6.337976 36 H 3.746804 5.601663 3.115530 3.330551 4.068681 37 H 2.445986 6.533579 8.117850 5.261509 6.111750 38 H 4.425633 8.115808 9.442077 7.187686 8.107199 39 H 6.779940 9.955554 11.187288 9.467585 10.414208 40 H 7.129244 9.169728 9.041850 9.034077 9.976860 41 H 4.917898 7.102027 6.741479 6.579983 7.511049 42 H 5.279829 6.503943 2.253531 3.356069 3.545598 43 H 4.721276 6.969427 3.798880 2.592535 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624844 6.143113 0.000000 10 N 15.695936 14.237753 13.665489 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192994 14.599597 13 C 3.609695 2.430552 1.454119 4.890616 12.329517 14 C 4.486902 2.878176 2.439436 3.775236 11.375942 15 C 4.932078 3.737513 3.277562 3.613911 11.001289 16 C 5.572762 4.240840 4.210738 4.032212 11.152856 17 C 6.167282 5.196793 5.145755 4.821202 11.389213 18 C 6.428426 5.860436 5.508005 5.077971 11.242639 19 C 5.632040 5.313743 4.699834 5.040477 11.474504 20 C 4.718758 4.221960 3.484201 4.549812 11.525543 21 C 5.785697 4.342545 3.762044 2.408835 9.953409 22 C 7.089234 5.399680 5.043876 1.299943 8.874827 23 C 9.190049 7.252023 7.174731 2.307193 7.768309 24 C 9.305658 7.567484 7.248439 1.377413 6.864475 25 C 10.635561 8.980050 8.574768 2.458903 5.389583 26 C 11.809491 10.034786 9.735400 3.740014 4.831800 27 C 13.046293 11.337761 10.970958 4.878485 3.509017 28 C 13.225431 11.689851 11.177901 5.072498 2.596077 29 C 12.197634 10.807788 10.191622 4.225049 3.510715 30 C 10.868233 9.433802 8.851372 2.839466 4.834405 31 C 14.588761 13.099156 12.550669 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584424 16.196230 33 H 2.150754 3.226493 2.129907 7.328671 14.507677 34 H 5.889637 4.234804 4.478540 4.133290 11.245717 35 H 7.476205 6.945010 6.585428 5.462183 10.934952 36 H 6.035503 4.889722 4.040665 2.560895 9.709127 37 H 10.047585 8.027832 8.066937 3.350035 7.731950 38 H 11.843730 9.940939 9.778404 4.093739 5.635767 39 H 13.956264 12.175584 11.874110 5.844508 3.486047 40 H 12.523179 11.289855 10.572941 4.860292 3.488925 41 H 10.092457 8.809187 8.125915 2.464086 5.654172 42 H 3.931476 3.305228 2.068794 4.940715 12.119318 43 H 4.148919 2.782557 2.084950 5.094638 12.401766 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065745 3.617666 1.516418 0.000000 15 C 4.669384 4.121849 2.677888 1.554084 0.000000 16 C 5.076653 5.054658 3.893786 2.587352 1.485037 17 C 5.804672 5.750650 4.986981 3.821155 2.457553 18 C 6.367287 5.878468 5.296792 4.361677 2.818460 19 C 5.790376 4.924660 4.472741 3.852774 2.412782 20 C 4.842351 3.857265 3.148130 2.661753 1.475209 21 C 5.490171 4.794193 2.596800 1.472554 1.574314 22 C 6.620573 6.175856 3.877934 2.617416 2.674256 23 C 8.505921 8.401521 6.079233 4.784841 4.870481 24 C 8.805467 8.377699 6.027455 4.829450 4.733790 25 C 10.207316 9.648562 7.302168 6.183552 5.979425 26 C 11.287302 10.867330 8.478198 7.327592 7.201191 27 C 12.581956 12.060354 9.681331 8.578758 8.381060 28 C 12.897487 12.167668 9.859684 8.845015 8.525966 29 C 11.973641 11.100829 8.876569 7.932149 7.531746 30 C 10.607209 9.795982 7.550117 6.561639 6.195920 31 C 14.298459 13.507454 11.221006 10.243214 9.889706 32 H 1.080210 3.134448 4.462126 4.884482 5.443163 33 H 3.150011 1.080287 2.876186 4.058924 4.419179 34 H 5.158957 5.481564 4.171696 2.768380 2.226661 35 H 7.438314 6.928338 6.317246 5.342630 3.791066 36 H 5.962895 4.893757 2.760787 2.185908 2.209894 37 H 9.275912 9.324067 7.023688 5.725013 5.841736 38 H 11.208074 10.977460 8.574733 7.378825 7.371385 39 H 13.433035 12.999598 10.596328 9.473769 9.322412 40 H 12.409222 11.385427 9.264910 8.416922 7.934608 41 H 9.933495 8.985729 6.839091 5.935697 5.484835 42 H 4.143983 2.665994 1.087397 2.175499 2.896547 43 H 3.893547 3.176325 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726961 4.044954 3.616469 2.649924 22 C 3.095916 4.133873 4.643438 4.573460 3.880563 23 C 4.720568 5.567118 6.300260 6.604454 6.139452 24 C 4.841462 5.576974 5.999949 6.180784 5.785550 25 C 6.105070 6.668341 6.902513 7.107745 6.857857 26 C 7.184219 7.737133 8.085403 8.398128 8.165715 27 C 8.393868 8.844649 9.059909 9.373620 9.231191 28 C 8.669930 9.021870 9.011170 9.236490 9.178265 29 C 7.809815 8.134482 7.976031 8.089106 8.044966 30 C 6.494084 6.916439 6.853556 6.941268 6.801730 31 C 10.038483 10.319848 10.226158 10.455896 10.464152 32 H 5.612712 6.269267 6.959908 6.533145 5.690503 33 H 5.522166 6.127723 6.006416 4.885300 3.868616 34 H 1.082889 2.109502 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381289 4.359027 3.684826 2.728058 37 H 5.538026 6.326396 7.149648 7.561298 7.141940 38 H 7.236495 7.864384 8.396498 8.771444 8.475804 39 H 9.260497 9.713371 10.000854 10.371279 10.228826 40 H 8.305088 8.541674 8.202140 8.234288 8.265149 41 H 5.936140 6.332374 6.118587 6.072564 5.934861 42 H 4.305814 5.242898 5.254459 4.231883 2.933982 43 H 4.676036 5.872256 6.281387 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097032 4.721656 3.024831 2.507392 1.400824 27 C 7.281677 5.973539 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486411 5.516680 4.953247 3.764001 2.421446 30 C 5.125060 4.130579 3.771788 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320222 7.339356 9.052712 9.475914 10.908694 33 H 4.999399 6.450237 8.783477 8.595307 9.769728 34 H 2.968771 3.076153 4.279154 4.701676 6.052665 35 H 4.842935 5.244580 6.654016 6.264963 6.981856 36 H 1.085542 2.129428 4.483872 3.906918 4.937876 37 H 4.931126 3.482382 1.080023 2.211394 2.944255 38 H 6.291924 4.839894 2.725378 2.734146 2.161375 39 H 8.227242 6.869127 5.071576 4.655328 3.406622 40 H 6.949367 6.155328 5.896409 4.634549 3.406265 41 H 4.466923 3.730116 4.035689 2.673466 2.145541 42 H 2.752524 4.145137 6.480887 6.199316 7.341428 43 H 3.077337 4.102061 6.081189 6.113103 7.381796 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249438 13.639028 12.769222 11.391956 33 H 11.047009 12.169962 12.157110 11.016446 9.767268 34 H 6.985975 8.266544 8.714487 7.997216 6.665126 35 H 8.114413 8.972894 8.842796 7.825079 6.828458 36 H 6.256486 7.319959 7.303548 6.217666 4.927893 37 H 2.914794 4.248420 5.283669 5.309345 4.310933 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599609 9.713041 9.737728 8.653314 7.387270 43 H 8.470737 9.682890 9.934981 9.031897 7.721388 31 32 33 34 35 31 C 0.000000 32 H 15.054181 0.000000 33 H 13.448187 4.165531 0.000000 34 H 10.112851 5.561698 6.092753 0.000000 35 H 9.972600 8.003785 6.997613 4.185578 0.000000 36 H 8.622636 6.889623 4.865449 3.979352 5.083131 37 H 6.626401 9.743006 9.761302 4.968422 7.445115 38 H 4.587856 11.772495 11.255796 6.877775 8.490679 39 H 2.672164 14.060656 13.148271 9.052590 9.897749 40 H 2.673248 13.250268 11.202929 8.612479 7.985636 41 H 4.602988 10.766431 8.885866 6.258040 6.131364 42 H 11.045230 5.193493 2.568673 4.792613 6.215872 43 H 11.294518 4.798113 3.534787 4.763701 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605892 2.255515 0.000000 39 H 8.319478 4.703008 2.462462 0.000000 40 H 6.540997 6.331134 4.957396 4.298185 0.000000 41 H 4.124332 4.781605 4.293615 4.957497 2.485962 42 H 2.492206 7.489582 8.827425 10.680014 8.921706 43 H 3.227047 6.963877 8.499295 10.550141 9.473384 41 42 43 41 H 0.000000 42 H 6.571581 0.000000 43 H 7.097925 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256888 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7047862181 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000008 -0.000005 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3197. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2077 304. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 2160. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1794 1303. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001531 -0.000000434 -0.000000088 2 9 -0.000000555 -0.000001976 0.000000407 3 9 -0.000001656 0.000001367 -0.000000078 4 8 0.000001061 0.000000769 -0.000000232 5 1 0.000001153 0.000000952 -0.000000278 6 7 -0.000000560 0.000002526 -0.000000339 7 7 0.000000594 0.000001757 -0.000000352 8 7 -0.000000064 0.000002151 -0.000000365 9 7 0.000000206 -0.000000188 0.000000094 10 7 -0.000000190 -0.000002264 0.000000437 11 6 0.000000263 0.000002054 -0.000000383 12 6 -0.000000833 0.000002586 -0.000000422 13 6 -0.000000004 0.000002012 -0.000000363 14 6 0.000000200 0.000000954 -0.000000209 15 6 -0.000000472 0.000000368 0.000000046 16 6 -0.000000233 -0.000000606 0.000000138 17 6 -0.000000930 -0.000001200 0.000000266 18 6 -0.000001752 -0.000000961 0.000000356 19 6 -0.000002075 -0.000000294 0.000000271 20 6 -0.000001596 0.000000569 0.000000055 21 6 -0.000000055 0.000000657 -0.000000160 22 6 0.000000470 0.000000014 -0.000000066 23 6 0.000001582 -0.000000909 0.000000018 24 6 0.000000833 -0.000000745 0.000000038 25 6 0.000000612 -0.000001089 0.000000102 26 6 0.000001301 -0.000001533 0.000000082 27 6 0.000001047 -0.000002043 0.000000165 28 6 0.000000208 -0.000001699 0.000000245 29 6 -0.000000396 -0.000001121 0.000000107 30 6 -0.000000265 -0.000000950 0.000000143 31 6 -0.000000104 -0.000001922 0.000000520 32 1 0.000000615 0.000001862 -0.000000372 33 1 -0.000001356 0.000002855 -0.000000353 34 1 0.000000478 -0.000000774 0.000000084 35 1 -0.000002200 -0.000001630 0.000000484 36 1 -0.000000560 0.000001021 -0.000000103 37 1 0.000002185 -0.000001348 -0.000000003 38 1 0.000001955 -0.000001654 0.000000113 39 1 0.000001565 -0.000002228 0.000000266 40 1 -0.000001147 -0.000001049 0.000000324 41 1 -0.000000772 -0.000000530 0.000000186 42 1 -0.000000638 0.000002253 -0.000000318 43 1 0.000000554 0.000002423 -0.000000463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002855 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 0.000000219 RMS 0.000000038 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 19 114 DE= -3.00D-11 DEPred=-4.32D-12 R= 6.95D+00 Trust test= 6.95D+00 RLast= 1.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00097 0.00242 0.00409 0.01065 0.01138 Eigenvalues --- 0.01347 0.01571 0.01605 0.01703 0.01804 Eigenvalues --- 0.01851 0.01898 0.01975 0.02069 0.02094 Eigenvalues --- 0.02120 0.02146 0.02156 0.02189 0.02200 Eigenvalues --- 0.02210 0.02228 0.02282 0.02404 0.02447 Eigenvalues --- 0.02508 0.02566 0.02590 0.02631 0.02821 Eigenvalues --- 0.03313 0.03483 0.04754 0.05357 0.05811 Eigenvalues --- 0.05956 0.06084 0.06569 0.07346 0.07559 Eigenvalues --- 0.08366 0.09178 0.09515 0.10490 0.12409 Eigenvalues --- 0.13346 0.14425 0.15821 0.15893 0.15999 Eigenvalues --- 0.16007 0.16010 0.16015 0.16104 0.16158 Eigenvalues --- 0.16639 0.17105 0.17899 0.20788 0.21698 Eigenvalues --- 0.22014 0.22227 0.22889 0.23182 0.23797 Eigenvalues --- 0.23868 0.24353 0.24476 0.24626 0.24988 Eigenvalues --- 0.25142 0.25823 0.26221 0.27333 0.28630 Eigenvalues --- 0.29858 0.30202 0.31450 0.31985 0.33041 Eigenvalues --- 0.33284 0.33548 0.34369 0.34698 0.35016 Eigenvalues --- 0.35145 0.35280 0.35320 0.35410 0.35433 Eigenvalues --- 0.35473 0.35572 0.35697 0.35774 0.35962 Eigenvalues --- 0.36168 0.36359 0.37331 0.40366 0.42396 Eigenvalues --- 0.42522 0.44354 0.45806 0.46163 0.46433 Eigenvalues --- 0.46928 0.47859 0.48394 0.49233 0.49627 Eigenvalues --- 0.50743 0.51595 0.52362 0.53152 0.54277 Eigenvalues --- 0.55309 0.55618 0.57273 0.59236 0.61162 Eigenvalues --- 0.64784 0.67649 1.30101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-2.47640821D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52109 0.47891 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 0.00000 -0.00000 2.60750 R7 2.55952 0.00000 -0.00000 0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 0.00000 2.53681 R12 2.74789 0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 2.45654 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-0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.686184D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584618 5.330263 7.265207 2 9 0 -1.125415 7.963667 3.821198 3 9 0 3.877715 9.621053 3.833790 4 8 0 3.100384 5.639146 4.899514 5 1 0 3.273676 5.388919 3.970153 6 7 0 5.295561 7.402828 0.961024 7 7 0 4.412882 6.002092 2.487238 8 7 0 4.967169 7.072494 3.096496 9 7 0 2.037911 7.548862 8.475191 10 7 0 -0.336788 9.378606 15.477751 11 6 0 4.632038 6.248126 1.207813 12 6 0 5.484376 7.896142 2.171190 13 6 0 4.926704 7.188455 4.545419 14 6 0 3.519858 6.944322 5.056013 15 6 0 2.407637 8.020048 4.911255 16 6 0 1.048158 7.531982 4.566374 17 6 0 0.103983 8.391348 4.139970 18 6 0 0.340278 9.823163 4.264324 19 6 0 1.629390 10.191008 4.202183 20 6 0 2.656463 9.360466 4.347688 21 6 0 3.044766 7.597288 6.287410 22 6 0 2.261839 6.935269 7.351263 23 6 0 0.958162 5.544114 8.847034 24 6 0 1.299524 6.773129 9.341384 25 6 0 0.947518 7.316333 10.666805 26 6 0 0.338402 6.517506 11.643104 27 6 0 0.004382 7.043558 12.880760 28 6 0 0.282826 8.386617 13.160068 29 6 0 0.896347 9.193152 12.195967 30 6 0 1.224961 8.657231 10.959783 31 6 0 -0.060402 8.936572 14.444097 32 1 0 4.301041 5.570784 0.434184 33 1 0 5.970542 8.826985 2.424553 34 1 0 0.817718 6.479353 4.673694 35 1 0 -0.478037 10.458578 4.597174 36 1 0 3.667892 8.390613 6.688350 37 1 0 0.377286 4.763385 9.315536 38 1 0 0.129691 5.472129 11.442442 39 1 0 -0.466065 6.422483 13.634614 40 1 0 1.110278 10.232238 12.419988 41 1 0 1.700160 9.271579 10.204322 42 1 0 5.298538 8.173781 4.816167 43 1 0 5.571031 6.420333 4.982511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112758 0.000000 3 F 5.953470 5.270521 0.000000 4 O 2.826564 4.942018 4.194711 0.000000 5 H 3.703207 5.099364 4.277197 0.977934 0.000000 6 N 7.603246 7.051529 3.896614 4.841599 4.147131 7 N 5.592801 6.024944 3.898268 2.770100 1.967944 8 N 5.644039 6.199916 2.868043 2.964835 2.542758 9 N 2.567434 5.642547 5.405687 4.190624 5.146633 10 N 9.355573 11.768569 12.385582 11.734428 12.703459 11 C 6.842607 6.551421 4.340668 4.042954 3.195919 12 C 6.909477 6.812960 2.884601 4.268630 3.796001 13 C 4.692512 6.144395 2.743051 2.420989 2.510331 14 C 3.351251 4.913491 2.964251 1.379832 1.912845 15 C 3.667888 3.697818 2.425959 2.479664 2.925498 16 C 3.524068 2.337960 3.592671 2.811662 3.146606 17 C 4.618401 1.340128 3.980826 4.138833 4.369253 18 C 5.544352 2.408805 3.569267 5.052490 5.324836 19 C 5.745517 3.563024 2.348516 4.834205 5.081099 20 C 5.089529 4.065813 1.350353 3.788113 4.036913 21 C 2.868366 4.858688 3.287808 2.400765 3.209202 22 C 1.744156 4.999245 4.711381 2.897269 3.853171 23 C 1.714746 5.954373 7.090686 4.492334 5.400895 24 C 2.544337 6.145743 6.715008 4.925366 5.887567 25 C 3.990143 7.181813 7.783822 6.380395 7.346502 26 C 4.704102 8.088038 9.118340 7.340032 8.292390 27 C 6.080046 9.175986 10.173193 8.675131 9.634575 28 C 6.766487 9.453916 10.071073 9.150081 10.118593 29 C 6.301430 8.702638 8.888062 8.409933 9.369520 30 C 4.984773 7.547497 7.664583 7.025163 7.983360 31 C 8.200488 10.720391 11.338249 10.581241 11.550126 32 H 7.355249 6.829654 5.304829 4.624438 3.686683 33 H 7.409139 7.283443 2.645075 4.952328 4.634896 34 H 2.936747 2.589537 4.465345 2.442849 2.777724 35 H 6.137798 2.691805 4.500753 6.010277 6.337976 36 H 3.746804 5.601664 3.115529 3.330551 4.068681 37 H 2.445986 6.533580 8.117849 5.261509 6.111751 38 H 4.425633 8.115812 9.442077 7.187685 8.107199 39 H 6.779940 9.955558 11.187288 9.467584 10.414208 40 H 7.129244 9.169729 9.041850 9.034077 9.976860 41 H 4.917898 7.102026 6.741479 6.579983 7.511049 42 H 5.279829 6.503943 2.253530 3.356070 3.545597 43 H 4.721276 6.969427 3.798880 2.592535 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624844 6.143113 0.000000 10 N 15.695936 14.237754 13.665489 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431146 12 C 1.320421 2.198957 1.342420 7.192993 14.599597 13 C 3.609695 2.430551 1.454119 4.890616 12.329517 14 C 4.486902 2.878176 2.439436 3.775236 11.375942 15 C 4.932077 3.737514 3.277562 3.613911 11.001290 16 C 5.572761 4.240842 4.210738 4.032213 11.152858 17 C 6.167281 5.196795 5.145755 4.821203 11.389216 18 C 6.428425 5.860437 5.508006 5.077972 11.242642 19 C 5.632039 5.313745 4.699834 5.040478 11.474506 20 C 4.718758 4.221962 3.484201 4.549812 11.525544 21 C 5.785696 4.342546 3.762044 2.408835 9.953409 22 C 7.089234 5.399681 5.043876 1.299943 8.874827 23 C 9.190049 7.252023 7.174731 2.307193 7.768309 24 C 9.305658 7.567484 7.248439 1.377413 6.864475 25 C 10.635561 8.980050 8.574767 2.458903 5.389583 26 C 11.809490 10.034786 9.735400 3.740014 4.831800 27 C 13.046293 11.337761 10.970958 4.878485 3.509017 28 C 13.225431 11.689851 11.177901 5.072498 2.596077 29 C 12.197634 10.807789 10.191622 4.225049 3.510715 30 C 10.868233 9.433802 8.851373 2.839467 4.834405 31 C 14.588761 13.099157 12.550669 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584424 16.196230 33 H 2.150754 3.226493 2.129907 7.328670 14.507676 34 H 5.889636 4.234805 4.478540 4.133291 11.245718 35 H 7.476204 6.945011 6.585428 5.462184 10.934955 36 H 6.035503 4.889723 4.040665 2.560894 9.709127 37 H 10.047585 8.027832 8.066937 3.350035 7.731950 38 H 11.843729 9.940938 9.778403 4.093739 5.635768 39 H 13.956263 12.175584 11.874110 5.844508 3.486047 40 H 12.523179 11.289856 10.572942 4.860292 3.488925 41 H 10.092457 8.809187 8.125916 2.464087 5.654173 42 H 3.931476 3.305228 2.068794 4.940715 12.119318 43 H 4.148920 2.782557 2.084950 5.094637 12.401765 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065745 3.617665 1.516418 0.000000 15 C 4.669384 4.121848 2.677888 1.554084 0.000000 16 C 5.076654 5.054656 3.893786 2.587352 1.485037 17 C 5.804673 5.750649 4.986981 3.821155 2.457553 18 C 6.367288 5.878467 5.296792 4.361678 2.818460 19 C 5.790377 4.924659 4.472741 3.852774 2.412782 20 C 4.842352 3.857264 3.148130 2.661753 1.475209 21 C 5.490171 4.794193 2.596800 1.472554 1.574314 22 C 6.620573 6.175855 3.877934 2.617416 2.674256 23 C 8.505921 8.401520 6.079233 4.784841 4.870481 24 C 8.805467 8.377698 6.027455 4.829450 4.733790 25 C 10.207315 9.648562 7.302167 6.183552 5.979425 26 C 11.287301 10.867329 8.478197 7.327591 7.201192 27 C 12.581955 12.060354 9.681331 8.578757 8.381061 28 C 12.897487 12.167667 9.859684 8.845015 8.525967 29 C 11.973642 11.100829 8.876569 7.932149 7.531746 30 C 10.607209 9.795981 7.550118 6.561639 6.195920 31 C 14.298459 13.507454 11.221005 10.243214 9.889707 32 H 1.080210 3.134448 4.462126 4.884482 5.443164 33 H 3.150011 1.080287 2.876187 4.058923 4.419177 34 H 5.158957 5.481562 4.171696 2.768380 2.226661 35 H 7.438315 6.928337 6.317247 5.342630 3.791067 36 H 5.962895 4.893757 2.760787 2.185908 2.209894 37 H 9.275912 9.324067 7.023688 5.725013 5.841736 38 H 11.208074 10.977459 8.574732 7.378824 7.371386 39 H 13.433035 12.999597 10.596327 9.473768 9.322412 40 H 12.409223 11.385427 9.264910 8.416923 7.934608 41 H 9.933496 8.985729 6.839091 5.935697 5.484834 42 H 4.143983 2.665994 1.087397 2.175499 2.896547 43 H 3.893547 3.176326 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636793 3.726961 4.044955 3.616469 2.649924 22 C 3.095916 4.133874 4.643439 4.573460 3.880563 23 C 4.720569 5.567119 6.300260 6.604454 6.139453 24 C 4.841463 5.576975 5.999950 6.180784 5.785550 25 C 6.105071 6.668342 6.902515 7.107746 6.857858 26 C 7.184221 7.737135 8.085405 8.398129 8.165716 27 C 8.393869 8.844652 9.059912 9.373622 9.231192 28 C 8.669931 9.021872 9.011173 9.236491 9.178266 29 C 7.809816 8.134484 7.976032 8.089107 8.044966 30 C 6.494084 6.916440 6.853557 6.941268 6.801731 31 C 10.038485 10.319851 10.226161 10.455898 10.464153 32 H 5.612713 6.269268 6.959910 6.533146 5.690505 33 H 5.522164 6.127720 6.006413 4.885297 3.868614 34 H 1.082889 2.109503 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478942 4.381289 4.359028 3.684826 2.728058 37 H 5.538027 6.326396 7.149648 7.561298 7.141940 38 H 7.236496 7.864387 8.396500 8.771446 8.475804 39 H 9.260499 9.713375 10.000858 10.371281 10.228827 40 H 8.305088 8.541675 8.202140 8.234288 8.265150 41 H 5.936140 6.332373 6.118587 6.072564 5.934861 42 H 4.305813 5.242898 5.254459 4.231882 2.933982 43 H 4.676036 5.872256 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097031 4.721656 3.024831 2.507392 1.400824 27 C 7.281676 5.973539 4.407831 3.778585 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486411 5.516680 4.953246 3.764001 2.421446 30 C 5.125060 4.130579 3.771788 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320222 7.339357 9.052712 9.475914 10.908694 33 H 4.999399 6.450236 8.783476 8.595306 9.769727 34 H 2.968771 3.076154 4.279154 4.701677 6.052666 35 H 4.842935 5.244581 6.654016 6.264964 6.981858 36 H 1.085542 2.129428 4.483872 3.906918 4.937875 37 H 4.931126 3.482382 1.080023 2.211394 2.944255 38 H 6.291924 4.839894 2.725378 2.734146 2.161375 39 H 8.227241 6.869127 5.071576 4.655328 3.406622 40 H 6.949368 6.155328 5.896409 4.634549 3.406265 41 H 4.466924 3.730116 4.035689 2.673466 2.145541 42 H 2.752524 4.145137 6.480887 6.199316 7.341427 43 H 3.077337 4.102061 6.081189 6.113102 7.381795 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724329 32 H 11.926386 13.249438 13.639028 12.769222 11.391956 33 H 11.047008 12.169961 12.157110 11.016445 9.767267 34 H 6.985977 8.266545 8.714488 7.997216 6.665127 35 H 8.114417 8.972897 8.842799 7.825081 6.828459 36 H 6.256486 7.319959 7.303548 6.217666 4.927894 37 H 2.914794 4.248420 5.283669 5.309345 4.310932 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599608 9.713040 9.737728 8.653314 7.387271 43 H 8.470735 9.682889 9.934980 9.031896 7.721387 31 32 33 34 35 31 C 0.000000 32 H 15.054181 0.000000 33 H 13.448187 4.165531 0.000000 34 H 10.112852 5.561699 6.092751 0.000000 35 H 9.972603 8.003786 6.997610 4.185578 0.000000 36 H 8.622636 6.889624 4.865448 3.979352 5.083132 37 H 6.626401 9.743006 9.761301 4.968422 7.445115 38 H 4.587856 11.772495 11.255795 6.877777 8.490683 39 H 2.672165 14.060656 13.148270 9.052592 9.897754 40 H 2.673249 13.250269 11.202929 8.612479 7.985637 41 H 4.602988 10.766432 8.885866 6.258040 6.131364 42 H 11.045230 5.193493 2.568673 4.792613 6.215872 43 H 11.294517 4.798113 3.534788 4.763701 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605891 2.255515 0.000000 39 H 8.319478 4.703008 2.462462 0.000000 40 H 6.540997 6.331133 4.957396 4.298186 0.000000 41 H 4.124333 4.781605 4.293615 4.957498 2.485962 42 H 2.492206 7.489582 8.827424 10.680014 8.921707 43 H 3.227047 6.963877 8.499293 10.550139 9.473384 41 42 43 41 H 0.000000 42 H 6.571582 0.000000 43 H 7.097926 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256888 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7047311810 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000003 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1313. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 919 280. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1313. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2494 1721. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 1 cycles NFock= 1 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 0.000001618 -0.000000359 -0.000000054 2 9 -0.000000652 -0.000001986 0.000000431 3 9 -0.000001760 0.000001369 -0.000000083 4 8 0.000001122 0.000000775 -0.000000271 5 1 0.000001105 0.000000960 -0.000000240 6 7 -0.000000485 0.000002487 -0.000000379 7 7 0.000000395 0.000001916 -0.000000393 8 7 -0.000000041 0.000002111 -0.000000360 9 7 0.000000249 -0.000000135 -0.000000175 10 7 -0.000000261 -0.000002239 0.000000396 11 6 0.000000163 0.000002080 -0.000000389 12 6 -0.000000665 0.000002484 -0.000000327 13 6 -0.000000001 0.000002019 -0.000000347 14 6 0.000000156 0.000000990 -0.000000171 15 6 -0.000000566 0.000000326 -0.000000027 16 6 -0.000000197 -0.000000580 0.000000110 17 6 -0.000000788 -0.000001265 0.000000325 18 6 -0.000001912 -0.000001049 0.000000392 19 6 -0.000002045 -0.000000026 0.000000226 20 6 -0.000001382 0.000000352 0.000000088 21 6 -0.000000061 0.000000619 -0.000000093 22 6 0.000000491 0.000000039 -0.000000030 23 6 0.000001580 -0.000001086 -0.000000062 24 6 0.000000848 -0.000000736 0.000000019 25 6 0.000000635 -0.000001052 0.000000119 26 6 0.000001112 -0.000001604 0.000000328 27 6 0.000001057 -0.000001450 0.000000314 28 6 0.000000149 -0.000001604 0.000000437 29 6 -0.000000596 -0.000001432 0.000000573 30 6 -0.000000168 -0.000000727 0.000000324 31 6 0.000000142 -0.000002250 -0.000000181 32 1 0.000000584 0.000001890 -0.000000380 33 1 -0.000001310 0.000002835 -0.000000349 34 1 0.000000491 -0.000000689 0.000000076 35 1 -0.000002183 -0.000001619 0.000000498 36 1 -0.000000579 0.000000993 -0.000000127 37 1 0.000002159 -0.000001387 0.000000042 38 1 0.000001923 -0.000001702 0.000000048 39 1 0.000001567 -0.000002202 0.000000123 40 1 -0.000001111 -0.000001169 0.000000246 41 1 -0.000000703 -0.000000552 0.000000134 42 1 -0.000000639 0.000002229 -0.000000323 43 1 0.000000559 0.000002425 -0.000000487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002835 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 0.000000601 RMS 0.000000096 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 19 115 DE= 2.68D-11 DEPred=-1.69D-12 R=-1.59D+01 Trust test=-1.59D+01 RLast= 6.71D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00229 0.00248 0.00409 0.01044 0.01088 Eigenvalues --- 0.01298 0.01588 0.01605 0.01679 0.01805 Eigenvalues --- 0.01851 0.01896 0.01981 0.02044 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02191 0.02202 Eigenvalues --- 0.02210 0.02228 0.02283 0.02398 0.02451 Eigenvalues --- 0.02509 0.02565 0.02587 0.02621 0.02839 Eigenvalues --- 0.03313 0.03434 0.04770 0.05216 0.05793 Eigenvalues --- 0.05922 0.05985 0.06534 0.07261 0.07341 Eigenvalues --- 0.08331 0.09017 0.09459 0.10054 0.12390 Eigenvalues --- 0.13292 0.13792 0.15808 0.15881 0.15989 Eigenvalues --- 0.16003 0.16008 0.16016 0.16082 0.16139 Eigenvalues --- 0.16614 0.17024 0.17892 0.20801 0.21505 Eigenvalues --- 0.21982 0.22164 0.22863 0.23096 0.23754 Eigenvalues --- 0.23851 0.24363 0.24465 0.24634 0.24983 Eigenvalues --- 0.25136 0.25594 0.26144 0.27239 0.28560 Eigenvalues --- 0.29821 0.30142 0.31381 0.31747 0.32855 Eigenvalues --- 0.33224 0.33463 0.34335 0.34687 0.35012 Eigenvalues --- 0.35144 0.35272 0.35317 0.35408 0.35432 Eigenvalues --- 0.35472 0.35556 0.35685 0.35755 0.35958 Eigenvalues --- 0.36151 0.36319 0.37042 0.40192 0.42418 Eigenvalues --- 0.42522 0.44092 0.45411 0.45816 0.46349 Eigenvalues --- 0.46853 0.47865 0.48360 0.49090 0.49444 Eigenvalues --- 0.50593 0.51365 0.52264 0.53054 0.54061 Eigenvalues --- 0.55251 0.55615 0.57211 0.59201 0.61029 Eigenvalues --- 0.64788 0.67278 1.29987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-1.59413420D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.29300191D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.86561 0.00000 0.00000 -0.00000 -0.00000 2.86561 R19 2.05488 -0.00000 0.00000 0.00000 0.00000 2.05488 R20 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.93679 0.00000 0.00000 -0.00000 -0.00000 2.93679 R22 2.78272 0.00000 0.00000 0.00000 0.00000 2.78272 R23 2.80631 -0.00000 0.00000 0.00000 0.00000 2.80631 R24 2.78774 -0.00000 0.00000 0.00000 0.00000 2.78774 R25 2.97502 -0.00000 0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 -0.00000 0.00000 -0.00000 -0.00000 2.54363 R27 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 -0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 0.00000 0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 0.00000 0.00000 -0.00000 -0.00000 2.51117 R32 2.79208 -0.00000 0.00000 0.00000 0.00000 2.79208 R33 2.05138 -0.00000 0.00000 -0.00000 -0.00000 2.05138 R34 2.58512 0.00000 0.00000 0.00000 0.00000 2.58512 R35 2.04095 0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 0.00000 0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 -0.00000 -0.00000 2.64318 R44 2.71818 -0.00000 0.00000 -0.00000 -0.00000 2.71818 R45 2.62076 -0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 0.00000 0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 -0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 0.00000 0.00000 0.00000 0.00000 2.09586 A7 2.27656 -0.00000 0.00000 -0.00000 -0.00000 2.27655 A8 1.95004 0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 -0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 -0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 -0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97810 -0.00000 0.00000 -0.00000 -0.00000 1.97810 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 0.00000 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3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12777 0.00000 0.00000 0.00001 0.00001 3.12778 D100 -0.00893 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14009 D103 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-5.910449D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584682 5.330233 7.265230 2 9 0 -1.125423 7.963633 3.821259 3 9 0 3.877695 9.621049 3.833778 4 8 0 3.100407 5.639136 4.899513 5 1 0 3.273676 5.388921 3.970144 6 7 0 5.295552 7.402855 0.961008 7 7 0 4.412842 6.002129 2.487213 8 7 0 4.967161 7.072510 3.096479 9 7 0 2.037928 7.548853 8.475192 10 7 0 -0.336847 9.378645 15.477712 11 6 0 4.631998 6.248169 1.207790 12 6 0 5.484387 7.896152 2.171178 13 6 0 4.926711 7.188460 4.545403 14 6 0 3.519873 6.944315 5.056011 15 6 0 2.407644 8.020035 4.911266 16 6 0 1.048163 7.531961 4.566403 17 6 0 0.103976 8.391320 4.140014 18 6 0 0.340264 9.823138 4.264366 19 6 0 1.629373 10.190989 4.202207 20 6 0 2.656454 9.360454 4.347696 21 6 0 3.044790 7.597277 6.287414 22 6 0 2.261872 6.935253 7.351272 23 6 0 0.958216 5.544090 8.847052 24 6 0 1.299550 6.773117 9.341390 25 6 0 0.947526 7.316331 10.666803 26 6 0 0.338337 6.517530 11.643077 27 6 0 0.004302 7.043593 12.880724 28 6 0 0.282802 8.386636 13.160048 29 6 0 0.896394 9.193146 12.195971 30 6 0 1.225023 8.657214 10.959796 31 6 0 -0.060446 8.936603 14.444066 32 1 0 4.300978 5.570844 0.434156 33 1 0 5.970580 8.826980 2.424548 34 1 0 0.817731 6.479330 4.673726 35 1 0 -0.478050 10.458546 4.597229 36 1 0 3.667915 8.390604 6.688350 37 1 0 0.377357 4.763352 9.315560 38 1 0 0.129575 5.472166 11.442402 39 1 0 -0.466203 6.422538 13.634559 40 1 0 1.110367 10.232220 12.420004 41 1 0 1.700276 9.271543 10.204353 42 1 0 5.298542 8.173787 4.816154 43 1 0 5.571048 6.420339 4.982483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112768 0.000000 3 F 5.953476 5.270520 0.000000 4 O 2.826564 4.942019 4.194710 0.000000 5 H 3.703206 5.099351 4.277188 0.977934 0.000000 6 N 7.603258 7.051555 3.896602 4.841610 4.147145 7 N 5.592797 6.024911 3.898230 2.770097 1.967945 8 N 5.644040 6.199919 2.868030 2.964838 2.542766 9 N 2.567434 5.642510 5.405687 4.190628 5.146633 10 N 9.355575 11.768475 12.385570 11.734435 12.703460 11 C 6.842611 6.551407 4.340634 4.042958 3.195927 12 C 6.909487 6.812996 2.884609 4.268641 3.796015 13 C 4.692508 6.144397 2.743051 2.420989 2.510336 14 C 3.351249 4.913491 2.964253 1.379832 1.912844 15 C 3.667894 3.697818 2.425959 2.479665 2.925489 16 C 3.524078 2.337960 3.592670 2.811663 3.146594 17 C 4.618411 1.340128 3.980825 4.138834 4.369239 18 C 5.544363 2.408805 3.569267 5.052491 5.324824 19 C 5.745525 3.563024 2.348516 4.834205 5.081087 20 C 5.089537 4.065814 1.350353 3.788113 4.036903 21 C 2.868366 4.858684 3.287813 2.400766 3.209200 22 C 1.744156 4.999233 4.711385 2.897272 3.853169 23 C 1.714746 5.954354 7.090689 4.492336 5.400894 24 C 2.544338 6.145703 6.715008 4.925370 5.887567 25 C 3.990144 7.181754 7.783819 6.380401 7.346504 26 C 4.704104 8.087932 9.118335 7.340045 8.292398 27 C 6.080048 9.175874 10.173185 8.675143 9.634583 28 C 6.766489 9.453836 10.071064 9.150087 10.118594 29 C 6.301432 8.702600 8.888056 8.409932 9.369516 30 C 4.984775 7.547474 7.664579 7.025161 7.983355 31 C 8.200490 10.720302 11.338238 10.581246 11.550128 32 H 7.355252 6.829622 5.304786 4.624440 3.686687 33 H 7.409153 7.283504 2.645116 4.952342 4.634912 34 H 2.936755 2.589537 4.465344 2.442850 2.777713 35 H 6.137809 2.691805 4.500753 6.010278 6.337964 36 H 3.746801 5.601661 3.115539 3.330552 4.068681 37 H 2.445985 6.533566 8.117852 5.261509 6.111749 38 H 4.425635 8.115678 9.442075 7.187706 8.107215 39 H 6.779942 9.955420 11.187279 9.467600 10.414219 40 H 7.129246 9.169714 9.041842 9.034072 9.976852 41 H 4.917899 7.102048 6.741478 6.579975 7.511038 42 H 5.279823 6.503945 2.253538 3.356069 3.545602 43 H 4.721269 6.969428 3.798882 2.592533 2.714143 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191238 6.624836 6.143115 0.000000 10 N 15.695935 14.237748 13.665494 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825350 15.431137 12 C 1.320421 2.198957 1.342420 7.193003 14.599603 13 C 3.609694 2.430553 1.454119 4.890623 12.329532 14 C 4.486908 2.878165 2.439436 3.775238 11.375944 15 C 4.932085 3.737485 3.277558 3.613899 11.001265 16 C 5.572778 4.240811 4.210739 4.032189 11.152810 17 C 6.167301 5.196759 5.145755 4.821171 11.389141 18 C 6.428438 5.860398 5.508002 5.077942 11.242562 19 C 5.632045 5.313704 4.699828 5.040456 11.474448 20 C 4.718759 4.221924 3.484193 4.549801 11.525513 21 C 5.785701 4.342533 3.762043 2.408835 9.953408 22 C 7.089241 5.399672 5.043877 1.299943 8.874826 23 C 9.190059 7.252019 7.174734 2.307192 7.768312 24 C 9.305665 7.567479 7.248443 1.377413 6.864476 25 C 10.635566 8.980046 8.574772 2.458902 5.389583 26 C 11.809504 10.034793 9.735418 3.740018 4.831799 27 C 13.046304 11.337766 10.970974 4.878488 3.509017 28 C 13.225432 11.689846 11.177906 5.072497 2.596077 29 C 12.197628 10.807774 10.191615 4.225044 3.510715 30 C 10.868228 9.433786 8.851364 2.839461 4.834405 31 C 14.588761 13.099151 12.550674 6.477383 1.157680 32 H 2.150120 2.100849 3.128380 8.584415 16.196215 33 H 2.150754 3.226493 2.129907 7.328687 14.507690 34 H 5.889657 4.234783 4.478543 4.133268 11.245674 35 H 7.476217 6.944972 6.585425 5.462148 10.934855 36 H 6.035503 4.889711 4.040663 2.560899 9.709132 37 H 10.047595 8.027829 8.066939 3.350035 7.731956 38 H 11.843753 9.940957 9.778434 4.093748 5.635766 39 H 13.956279 12.175596 11.874133 5.844513 3.486046 40 H 12.523165 11.289833 10.572925 4.860285 3.488926 41 H 10.092444 8.809161 8.125894 2.464075 5.654173 42 H 3.931475 3.305227 2.068793 4.940719 12.119329 43 H 4.148915 2.782573 2.084951 5.094653 12.401800 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539444 0.000000 14 C 4.065741 3.617676 1.516418 0.000000 15 C 4.669368 4.121866 2.677886 1.554084 0.000000 16 C 5.076640 5.054683 3.893786 2.587352 1.485037 17 C 5.804655 5.750681 4.986982 3.821155 2.457553 18 C 6.367263 5.878495 5.296792 4.361678 2.818460 19 C 5.790347 4.924682 4.472740 3.852773 2.412781 20 C 4.842324 3.857281 3.148129 2.661753 1.475209 21 C 5.490165 4.794201 2.596799 1.472554 1.574314 22 C 6.620571 6.175865 3.877935 2.617416 2.674253 23 C 8.505923 8.401531 6.079235 4.784841 4.870478 24 C 8.805466 8.377709 6.027462 4.829452 4.733780 25 C 10.207312 9.648572 7.302178 6.183554 5.979410 26 C 11.287307 10.867351 8.478225 7.327602 7.201169 27 C 12.581958 12.060372 9.681358 8.578766 8.381035 28 C 12.897481 12.167676 9.859697 8.845017 8.525946 29 C 11.973628 11.100827 8.876566 7.932144 7.531732 30 C 10.607196 9.795979 7.550111 6.561633 6.195910 31 C 14.298452 13.507461 11.221019 10.243215 9.889683 32 H 1.080210 3.134447 4.462127 4.884475 5.443140 33 H 3.150011 1.080287 2.876184 4.058940 4.419213 34 H 5.158952 5.481589 4.171697 2.768379 2.226661 35 H 7.438290 6.928365 6.317246 5.342629 3.791066 36 H 5.962887 4.893761 2.760786 2.185909 2.209894 37 H 9.275915 9.324076 7.023687 5.725012 5.841734 38 H 11.208090 10.977491 8.574776 7.378843 7.371361 39 H 13.433043 12.999622 10.596363 9.473781 9.322383 40 H 12.409202 11.385416 9.264896 8.416913 7.934597 41 H 9.933475 8.985716 6.839066 5.935683 5.484834 42 H 4.143981 2.665993 1.087397 2.175499 2.896546 43 H 3.893555 3.176314 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636790 3.726958 4.044953 3.616468 2.649926 22 C 3.095908 4.133863 4.643431 4.573454 3.880562 23 C 4.720558 5.567104 6.300248 6.604446 6.139450 24 C 4.841439 5.576942 5.999919 6.180763 5.785540 25 C 6.105039 6.668294 6.902466 7.107712 6.857840 26 C 7.184166 7.737052 8.085322 8.398073 8.165688 27 C 8.393812 8.844565 9.059822 9.373560 9.231161 28 C 8.669889 9.021808 9.011104 9.236442 9.178240 29 C 7.809794 8.134451 7.975998 8.089080 8.044950 30 C 6.494070 6.916421 6.853537 6.941252 6.801721 31 C 10.038439 10.319780 10.226085 10.455843 10.464123 32 H 5.612687 6.269234 6.959868 6.533102 5.690466 33 H 5.522210 6.127778 6.006472 4.885353 3.868659 34 H 1.082889 2.109502 3.402440 3.828512 3.433377 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478940 4.381287 4.359027 3.684827 2.728062 37 H 5.538020 6.326387 7.149642 7.561295 7.141940 38 H 7.236429 7.864285 8.396401 8.771380 8.475774 39 H 9.260430 9.713269 10.000749 10.371206 10.228790 40 H 8.305077 8.541661 8.202124 8.234273 8.265138 41 H 5.936149 6.332390 6.118605 6.072574 5.934863 42 H 4.305814 5.242900 5.254459 4.231883 2.933983 43 H 4.676036 5.872256 6.281388 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097037 4.721660 3.024830 2.507393 1.400824 27 C 7.281680 5.973542 4.407832 3.778587 2.421881 28 C 7.448809 6.305958 5.209433 4.268416 2.793507 29 C 6.486405 5.516677 4.953251 3.764002 2.421447 30 C 5.125053 4.130575 3.771793 2.484877 1.400292 31 C 8.829907 7.726985 6.623699 5.706800 4.231903 32 H 6.320212 7.339350 9.052712 9.475909 10.908686 33 H 4.999415 6.450252 8.783491 8.595323 9.769744 34 H 2.968768 3.076144 4.279142 4.701653 6.052634 35 H 4.842932 5.244571 6.654002 6.264927 6.981799 36 H 1.085542 2.129429 4.483872 3.906921 4.937880 37 H 4.931125 3.482382 1.080023 2.211394 2.944258 38 H 6.291937 4.839903 2.725374 2.734148 2.161375 39 H 8.227248 6.869131 5.071574 4.655329 3.406622 40 H 6.949358 6.155323 5.896415 4.634549 3.406265 41 H 4.466910 3.730109 4.035694 2.673466 2.145541 42 H 2.752521 4.145136 6.480885 6.199320 7.341434 43 H 3.077338 4.102065 6.081194 6.113118 7.381818 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789964 2.408755 1.386849 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249434 13.639016 12.769204 11.391939 33 H 11.047036 12.169987 12.157125 11.016449 9.767271 34 H 6.985923 8.266491 8.714449 7.997196 6.665114 35 H 8.114313 8.972785 8.842713 7.825038 6.828435 36 H 6.256502 7.319973 7.303552 6.217660 4.927885 37 H 2.914790 4.248419 5.283675 5.309354 4.310942 38 H 1.084729 2.133974 3.386432 3.873185 3.402565 39 H 2.149955 1.084135 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599634 9.713064 9.737737 8.653306 7.387259 43 H 8.470786 9.682940 9.935011 9.031902 7.721387 31 32 33 34 35 31 C 0.000000 32 H 15.054167 0.000000 33 H 13.448201 4.165531 0.000000 34 H 10.112810 5.561683 6.092792 0.000000 35 H 9.972508 8.003744 6.997669 4.185578 0.000000 36 H 8.622640 6.889613 4.865460 3.979350 5.083129 37 H 6.626407 9.743007 9.761315 4.968413 7.445107 38 H 4.587855 11.772503 11.255834 6.877710 8.490559 39 H 2.672164 14.060656 13.148302 9.052526 9.897618 40 H 2.673248 13.250244 11.202924 8.612470 7.985619 41 H 4.602988 10.766409 8.885859 6.258048 6.131388 42 H 11.045240 5.193491 2.568672 4.792613 6.215872 43 H 11.294550 4.798125 3.534767 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605916 2.255498 0.000000 39 H 8.319497 4.703003 2.462460 0.000000 40 H 6.540983 6.331145 4.957396 4.298185 0.000000 41 H 4.124309 4.781617 4.293615 4.957497 2.485961 42 H 2.492202 7.489579 8.827465 10.680048 8.921686 43 H 3.227048 6.963878 8.499365 10.550205 9.473374 41 42 43 41 H 0.000000 42 H 6.571550 0.000000 43 H 7.097898 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256903 0.0636733 0.0617328 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7059844215 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000097 -0.000066 0.000044 Rot= 1.000000 0.000001 -0.000000 -0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2642 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2417 1994. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001514 -0.000000323 -0.000000132 2 9 -0.000000561 -0.000001958 0.000000401 3 9 -0.000001664 0.000001286 -0.000000028 4 8 0.000000892 0.000000711 -0.000000054 5 1 0.000001201 0.000000925 -0.000000434 6 7 -0.000000688 0.000002471 -0.000000330 7 7 0.000000591 0.000001800 -0.000000423 8 7 -0.000000014 0.000002190 -0.000000230 9 7 0.000000225 -0.000000211 0.000000109 10 7 -0.000000182 -0.000002240 0.000000431 11 6 0.000000297 0.000001925 -0.000000449 12 6 -0.000000832 0.000002657 -0.000000411 13 6 -0.000000018 0.000001985 -0.000000411 14 6 0.000000382 0.000001283 -0.000000270 15 6 -0.000000554 0.000000163 -0.000000023 16 6 -0.000000203 -0.000000616 0.000000158 17 6 -0.000000963 -0.000001114 0.000000250 18 6 -0.000001765 -0.000001130 0.000000379 19 6 -0.000002040 -0.000000201 0.000000233 20 6 -0.000001512 0.000000596 0.000000066 21 6 -0.000000089 0.000000548 -0.000000003 22 6 0.000000504 0.000000058 -0.000000174 23 6 0.000001535 -0.000000909 0.000000074 24 6 0.000000786 -0.000000786 0.000000077 25 6 0.000000575 -0.000001171 0.000000129 26 6 0.000001316 -0.000001531 0.000000134 27 6 0.000001085 -0.000002089 0.000000102 28 6 0.000000187 -0.000001637 0.000000265 29 6 -0.000000410 -0.000001131 0.000000022 30 6 -0.000000296 -0.000000824 0.000000182 31 6 -0.000000085 -0.000002000 0.000000475 32 1 0.000000629 0.000001889 -0.000000378 33 1 -0.000001346 0.000002865 -0.000000368 34 1 0.000000493 -0.000000760 0.000000084 35 1 -0.000002204 -0.000001589 0.000000504 36 1 -0.000000546 0.000001050 -0.000000144 37 1 0.000002187 -0.000001347 0.000000029 38 1 0.000001996 -0.000001670 0.000000121 39 1 0.000001574 -0.000002258 0.000000265 40 1 -0.000001140 -0.000001036 0.000000307 41 1 -0.000000782 -0.000000527 0.000000208 42 1 -0.000000609 0.000002241 -0.000000326 43 1 0.000000531 0.000002415 -0.000000419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002865 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 0.000000285 RMS 0.000000069 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 19 116 DE= 3.64D-12 DEPred=-5.91D-11 R=-6.16D-02 Trust test=-6.16D-02 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00103 0.00237 0.00395 0.01050 0.01149 Eigenvalues --- 0.01347 0.01578 0.01604 0.01714 0.01805 Eigenvalues --- 0.01851 0.01897 0.01982 0.02066 0.02094 Eigenvalues --- 0.02121 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02280 0.02395 0.02455 Eigenvalues --- 0.02508 0.02566 0.02593 0.02631 0.02852 Eigenvalues --- 0.03314 0.03522 0.04748 0.05312 0.05824 Eigenvalues --- 0.06000 0.06063 0.06585 0.07336 0.07418 Eigenvalues --- 0.08387 0.09146 0.09502 0.10633 0.12445 Eigenvalues --- 0.13380 0.14355 0.15820 0.15898 0.15999 Eigenvalues --- 0.16006 0.16010 0.16017 0.16102 0.16173 Eigenvalues --- 0.16639 0.17122 0.17906 0.20797 0.21670 Eigenvalues --- 0.22007 0.22193 0.22888 0.23150 0.23790 Eigenvalues --- 0.23883 0.24361 0.24471 0.24635 0.24988 Eigenvalues --- 0.25140 0.25735 0.26162 0.27383 0.28604 Eigenvalues --- 0.29853 0.30271 0.31486 0.32082 0.33119 Eigenvalues --- 0.33329 0.33819 0.34357 0.34695 0.35020 Eigenvalues --- 0.35146 0.35281 0.35322 0.35409 0.35434 Eigenvalues --- 0.35480 0.35568 0.35708 0.35783 0.35967 Eigenvalues --- 0.36167 0.36355 0.37455 0.40452 0.42489 Eigenvalues --- 0.42522 0.44461 0.45802 0.45969 0.46382 Eigenvalues --- 0.46881 0.47873 0.48415 0.49322 0.49657 Eigenvalues --- 0.50669 0.51703 0.52412 0.53148 0.54268 Eigenvalues --- 0.55324 0.55620 0.57370 0.59257 0.61131 Eigenvalues --- 0.64786 0.67968 1.30109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-9.79333881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50710 0.49290 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 0.00000 -0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 0.00000 2.53681 R12 2.74789 0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 2.45654 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-0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14120 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 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 0.000023 0.000004 NO Predicted change in Energy=-4.176032D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584658 5.330243 7.265222 2 9 0 -1.125418 7.963653 3.821241 3 9 0 3.877708 9.621048 3.833787 4 8 0 3.100397 5.639138 4.899512 5 1 0 3.273672 5.388920 3.970145 6 7 0 5.295553 7.402847 0.961013 7 7 0 4.412850 6.002118 2.487219 8 7 0 4.967163 7.072503 3.096483 9 7 0 2.037925 7.548854 8.475192 10 7 0 -0.336835 9.378634 15.477722 11 6 0 4.632005 6.248157 1.207795 12 6 0 5.484385 7.896146 2.171182 13 6 0 4.926710 7.188454 4.545407 14 6 0 3.519868 6.944315 5.056012 15 6 0 2.407644 8.020039 4.911263 16 6 0 1.048163 7.531971 4.566395 17 6 0 0.103982 8.391335 4.140002 18 6 0 0.340275 9.823151 4.264356 19 6 0 1.629386 10.190998 4.202203 20 6 0 2.656462 9.360458 4.347697 21 6 0 3.044784 7.597278 6.287414 22 6 0 2.261862 6.935257 7.351269 23 6 0 0.958196 5.544098 8.847045 24 6 0 1.299542 6.773121 9.341388 25 6 0 0.947524 7.316332 10.666803 26 6 0 0.338374 6.517517 11.643092 27 6 0 0.004342 7.043577 12.880741 28 6 0 0.282807 8.386630 13.160053 29 6 0 0.896361 9.193152 12.195963 30 6 0 1.224987 8.657224 10.959785 31 6 0 -0.060436 8.936593 14.444074 32 1 0 4.300990 5.570829 0.434162 33 1 0 5.970572 8.826977 2.424551 34 1 0 0.817726 6.479341 4.673716 35 1 0 -0.478038 10.458563 4.597216 36 1 0 3.667911 8.390603 6.688351 37 1 0 0.377328 4.763365 9.315551 38 1 0 0.129643 5.472145 11.442426 39 1 0 -0.466132 6.422512 13.634587 40 1 0 1.110308 10.232234 12.419987 41 1 0 1.700211 9.271562 10.204332 42 1 0 5.298545 8.173778 4.816159 43 1 0 5.571042 6.420330 4.982489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112764 0.000000 3 F 5.953473 5.270521 0.000000 4 O 2.826564 4.942019 4.194710 0.000000 5 H 3.703206 5.099354 4.277191 0.977934 0.000000 6 N 7.603255 7.051545 3.896605 4.841607 4.147142 7 N 5.592798 6.024919 3.898241 2.770098 1.967945 8 N 5.644040 6.199916 2.868033 2.964837 2.542764 9 N 2.567434 5.642522 5.405685 4.190626 5.146633 10 N 9.355574 11.768499 12.385571 11.734433 12.703459 11 C 6.842610 6.551408 4.340644 4.042957 3.195925 12 C 6.909484 6.812984 2.884606 4.268638 3.796012 13 C 4.692510 6.144396 2.743051 2.420989 2.510335 14 C 3.351250 4.913491 2.964251 1.379832 1.912844 15 C 3.667892 3.697818 2.425959 2.479664 2.925490 16 C 3.524074 2.337960 3.592671 2.811663 3.146596 17 C 4.618407 1.340128 3.980826 4.138834 4.369242 18 C 5.544358 2.408805 3.569267 5.052490 5.324826 19 C 5.745522 3.563024 2.348516 4.834205 5.081090 20 C 5.089533 4.065814 1.350353 3.788113 4.036905 21 C 2.868366 4.858686 3.287810 2.400766 3.209200 22 C 1.744156 4.999236 4.711382 2.897271 3.853169 23 C 1.714746 5.954359 7.090687 4.492335 5.400894 24 C 2.544338 6.145715 6.715006 4.925369 5.887567 25 C 3.990144 7.181771 7.783818 6.380399 7.346503 26 C 4.704104 8.087975 9.118335 7.340040 8.292395 27 C 6.080047 9.175916 10.173186 8.675138 9.634580 28 C 6.766488 9.453857 10.071065 9.150085 10.118594 29 C 6.301431 8.702598 8.888055 8.409934 9.369518 30 C 4.984774 7.547467 7.664577 7.025163 7.983357 31 C 8.200489 10.720325 11.338239 10.581244 11.550127 32 H 7.355251 6.829628 5.304799 4.624440 3.686686 33 H 7.409149 7.283485 2.645104 4.952338 4.634907 34 H 2.936752 2.589537 4.465344 2.442849 2.777715 35 H 6.137803 2.691805 4.500753 6.010277 6.337966 36 H 3.746802 5.601661 3.115534 3.330552 4.068681 37 H 2.445986 6.533569 8.117850 5.261510 6.111750 38 H 4.425634 8.115740 9.442075 7.187697 8.107208 39 H 6.779941 9.955477 11.187281 9.467594 10.414215 40 H 7.129245 9.169697 9.041841 9.034076 9.976856 41 H 4.917898 7.102017 6.741474 6.579980 7.511043 42 H 5.279825 6.503946 2.253535 3.356069 3.545601 43 H 4.721272 6.969427 3.798881 2.592533 2.714140 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191236 6.624838 6.143114 0.000000 10 N 15.695935 14.237750 13.665493 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825352 15.431139 12 C 1.320421 2.198957 1.342420 7.193000 14.599602 13 C 3.609695 2.430552 1.454119 4.890621 12.329529 14 C 4.486906 2.878168 2.439436 3.775237 11.375944 15 C 4.932081 3.737492 3.277558 3.613903 11.001272 16 C 5.572771 4.240818 4.210737 4.032197 11.152822 17 C 6.167292 5.196767 5.145753 4.821180 11.389160 18 C 6.428431 5.860407 5.508001 5.077950 11.242582 19 C 5.632041 5.313714 4.699828 5.040462 11.474462 20 C 4.718757 4.221934 3.484194 4.549804 11.525520 21 C 5.785699 4.342536 3.762043 2.408835 9.953408 22 C 7.089239 5.399674 5.043877 1.299943 8.874826 23 C 9.190056 7.252021 7.174733 2.307193 7.768310 24 C 9.305662 7.567481 7.248442 1.377413 6.864475 25 C 10.635564 8.980047 8.574771 2.458903 5.389583 26 C 11.809498 10.034789 9.735410 3.740016 4.831799 27 C 13.046299 11.337764 10.970968 4.878486 3.509017 28 C 13.225432 11.689848 11.177905 5.072497 2.596077 29 C 12.197631 10.807780 10.191620 4.225047 3.510715 30 C 10.868230 9.433793 8.851370 2.839464 4.834405 31 C 14.588761 13.099153 12.550673 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584417 16.196219 33 H 2.150754 3.226493 2.129907 7.328681 14.507687 34 H 5.889649 4.234788 4.478541 4.133275 11.245686 35 H 7.476211 6.944981 6.585424 5.462157 10.934879 36 H 6.035502 4.889715 4.040663 2.560898 9.709131 37 H 10.047592 8.027830 8.066939 3.350035 7.731952 38 H 11.843743 9.940949 9.778420 4.093743 5.635767 39 H 13.956273 12.175590 11.874123 5.844510 3.486046 40 H 12.523170 11.289842 10.572935 4.860289 3.488925 41 H 10.092449 8.809172 8.125906 2.464081 5.654172 42 H 3.931475 3.305227 2.068794 4.940718 12.119327 43 H 4.148917 2.782568 2.084950 5.094650 12.401793 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539444 0.000000 14 C 4.065742 3.617672 1.516418 0.000000 15 C 4.669371 4.121860 2.677887 1.554084 0.000000 16 C 5.076642 5.054674 3.893786 2.587352 1.485037 17 C 5.804657 5.750669 4.986981 3.821154 2.457553 18 C 6.367267 5.878485 5.296792 4.361677 2.818460 19 C 5.790354 4.924673 4.472741 3.852774 2.412782 20 C 4.842331 3.857275 3.148129 2.661752 1.475209 21 C 5.490166 4.794199 2.596800 1.472554 1.574314 22 C 6.620571 6.175862 3.877936 2.617416 2.674254 23 C 8.505923 8.401528 6.079235 4.784841 4.870479 24 C 8.805466 8.377706 6.027460 4.829452 4.733783 25 C 10.207313 9.648569 7.302175 6.183553 5.979414 26 C 11.287304 10.867342 8.478214 7.327597 7.201178 27 C 12.581957 12.060365 9.681347 8.578762 8.381045 28 C 12.897483 12.167674 9.859695 8.845017 8.525952 29 C 11.973632 11.100830 8.876572 7.932147 7.531734 30 C 10.607200 9.795982 7.550118 6.561637 6.195910 31 C 14.298453 13.507459 11.221017 10.243215 9.889690 32 H 1.080210 3.134448 4.462127 4.884477 5.443145 33 H 3.150011 1.080287 2.876185 4.058935 4.419202 34 H 5.158951 5.481580 4.171697 2.768380 2.226661 35 H 7.438295 6.928355 6.317246 5.342629 3.791066 36 H 5.962889 4.893760 2.760787 2.185908 2.209894 37 H 9.275915 9.324074 7.023689 5.725013 5.841734 38 H 11.208083 10.977477 8.574755 7.378834 7.371373 39 H 13.433039 12.999611 10.596348 9.473775 9.322395 40 H 12.409209 11.385423 9.264908 8.416918 7.934596 41 H 9.933482 8.985724 6.839083 5.935691 5.484828 42 H 4.143981 2.665993 1.087397 2.175499 2.896547 43 H 3.893552 3.176318 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636791 3.726959 4.044953 3.616468 2.649925 22 C 3.095910 4.133866 4.643432 4.573456 3.880562 23 C 4.720562 5.567108 6.300251 6.604448 6.139450 24 C 4.841447 5.576952 5.999927 6.180769 5.785542 25 C 6.105049 6.668308 6.902480 7.107721 6.857845 26 C 7.184188 7.737086 8.085355 8.398095 8.165699 27 C 8.393834 8.844597 9.059855 9.373583 9.231172 28 C 8.669901 9.021825 9.011122 9.236455 9.178246 29 C 7.809794 8.134450 7.975996 8.089080 8.044951 30 C 6.494067 6.916415 6.853530 6.941248 6.801719 31 C 10.038451 10.319798 10.226104 10.455857 10.464131 32 H 5.612692 6.269241 6.959877 6.533113 5.690476 33 H 5.522196 6.127759 6.006454 4.885335 3.868645 34 H 1.082889 2.109502 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381287 4.359026 3.684826 2.728060 37 H 5.538022 6.326389 7.149642 7.561295 7.141939 38 H 7.236461 7.864332 8.396446 8.771410 8.475787 39 H 9.260459 9.713312 10.000793 10.371236 10.228805 40 H 8.305070 8.541648 8.202110 8.234264 8.265135 41 H 5.936133 6.332365 6.118577 6.072555 5.934854 42 H 4.305815 5.242900 5.254460 4.231884 2.933984 43 H 4.676036 5.872256 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097034 4.721658 3.024831 2.507393 1.400824 27 C 7.281678 5.973541 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209431 4.268415 2.793507 29 C 6.486408 5.516678 4.953248 3.764001 2.421446 30 C 5.125056 4.130577 3.771790 2.484877 1.400292 31 C 8.829907 7.726985 6.623697 5.706799 4.231903 32 H 6.320214 7.339352 9.052712 9.475910 10.908688 33 H 4.999411 6.450247 8.783487 8.595318 9.769739 34 H 2.968770 3.076147 4.279146 4.701661 6.052644 35 H 4.842932 5.244573 6.654005 6.264937 6.981815 36 H 1.085542 2.129429 4.483872 3.906920 4.937879 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291930 4.839898 2.725377 2.734147 2.161375 39 H 8.227244 6.869129 5.071575 4.655329 3.406622 40 H 6.949363 6.155325 5.896412 4.634549 3.406265 41 H 4.466917 3.730112 4.035691 2.673466 2.145541 42 H 2.752522 4.145137 6.480886 6.199320 7.341433 43 H 3.077338 4.102065 6.081194 6.113114 7.381813 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249435 13.639019 12.769209 11.391944 33 H 11.047025 12.169977 12.157121 11.016451 9.767273 34 H 6.985946 8.266512 8.714460 7.997197 6.665111 35 H 8.114354 8.972826 8.842735 7.825036 6.828426 36 H 6.256494 7.319967 7.303552 6.217665 4.927891 37 H 2.914792 4.248420 5.283671 5.309349 4.310936 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599622 9.713054 9.737736 8.653314 7.387269 43 H 8.470766 9.682921 9.935004 9.031909 7.721396 31 32 33 34 35 31 C 0.000000 32 H 15.054170 0.000000 33 H 13.448197 4.165531 0.000000 34 H 10.112821 5.561685 6.092779 0.000000 35 H 9.972532 8.003753 6.997650 4.185578 0.000000 36 H 8.622639 6.889616 4.865456 3.979351 5.083128 37 H 6.626403 9.743008 9.761312 4.968416 7.445107 38 H 4.587856 11.772500 11.255817 6.877742 8.490614 39 H 2.672164 14.060656 13.148289 9.052553 9.897672 40 H 2.673248 13.250251 11.202931 8.612463 7.985600 41 H 4.602988 10.766415 8.885867 6.258034 6.131352 42 H 11.045239 5.193492 2.568673 4.792613 6.215873 43 H 11.294543 4.798121 3.534774 4.763700 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605903 2.255508 0.000000 39 H 8.319488 4.703006 2.462461 0.000000 40 H 6.540993 6.331138 4.957396 4.298185 0.000000 41 H 4.124324 4.781610 4.293615 4.957497 2.485961 42 H 2.492204 7.489581 8.827444 10.680032 8.921702 43 H 3.227049 6.963879 8.499332 10.550178 9.473391 41 42 43 41 H 0.000000 42 H 6.571570 0.000000 43 H 7.097922 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256901 0.0636733 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7057669074 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000041 0.000029 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36352083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2637. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2325 1841. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2637. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2032 1907. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001589 -0.000000381 -0.000000045 2 9 -0.000000451 -0.000001948 0.000000435 3 9 -0.000001504 0.000001400 -0.000000136 4 8 0.000001030 0.000000782 -0.000000218 5 1 0.000001147 0.000000974 -0.000000261 6 7 -0.000000536 0.000002560 -0.000000242 7 7 0.000000493 0.000001714 -0.000000289 8 7 0.000000059 0.000002216 -0.000000438 9 7 0.000000256 -0.000000146 -0.000000149 10 7 -0.000000155 -0.000002301 0.000000310 11 6 0.000000277 0.000002056 -0.000000437 12 6 -0.000000850 0.000002588 -0.000000457 13 6 -0.000000018 0.000002000 -0.000000386 14 6 0.000000230 0.000000852 -0.000000159 15 6 -0.000000451 0.000000270 0.000000101 16 6 -0.000000332 -0.000000594 0.000000057 17 6 -0.000000987 -0.000001033 0.000000246 18 6 -0.000001794 -0.000001095 0.000000411 19 6 -0.000002293 -0.000000127 0.000000250 20 6 -0.000001591 0.000000501 0.000000126 21 6 -0.000000067 0.000000614 -0.000000126 22 6 0.000000450 0.000000081 0.000000037 23 6 0.000001520 -0.000001089 -0.000000045 24 6 0.000000893 -0.000000730 -0.000000052 25 6 0.000000609 -0.000001078 0.000000127 26 6 0.000001181 -0.000001630 0.000000239 27 6 0.000001016 -0.000001992 0.000000159 28 6 0.000000236 -0.000001724 0.000000166 29 6 -0.000000391 -0.000001163 0.000000166 30 6 -0.000000190 -0.000000768 0.000000170 31 6 -0.000000167 -0.000001864 0.000000705 32 1 0.000000579 0.000001856 -0.000000382 33 1 -0.000001338 0.000002805 -0.000000362 34 1 0.000000492 -0.000000781 0.000000089 35 1 -0.000002111 -0.000001669 0.000000453 36 1 -0.000000568 0.000001022 -0.000000133 37 1 0.000002179 -0.000001356 0.000000028 38 1 0.000001915 -0.000001665 0.000000063 39 1 0.000001510 -0.000002217 0.000000228 40 1 -0.000001089 -0.000001062 0.000000333 41 1 -0.000000707 -0.000000564 0.000000182 42 1 -0.000000618 0.000002267 -0.000000315 43 1 0.000000544 0.000002418 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002805 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 0.000000285 RMS 0.000000058 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 19 117 DE= -5.73D-11 DEPred=-4.18D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00230 0.00238 0.00401 0.01049 0.01141 Eigenvalues --- 0.01346 0.01587 0.01607 0.01706 0.01805 Eigenvalues --- 0.01852 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02157 0.02191 0.02201 Eigenvalues --- 0.02210 0.02230 0.02286 0.02395 0.02456 Eigenvalues --- 0.02508 0.02564 0.02587 0.02630 0.02820 Eigenvalues --- 0.03319 0.03446 0.04791 0.05251 0.05610 Eigenvalues --- 0.05824 0.06000 0.06469 0.07243 0.07337 Eigenvalues --- 0.08327 0.09137 0.09474 0.10554 0.12443 Eigenvalues --- 0.13372 0.14274 0.15808 0.15881 0.15998 Eigenvalues --- 0.16006 0.16009 0.16018 0.16091 0.16161 Eigenvalues --- 0.16610 0.17009 0.17888 0.20794 0.21550 Eigenvalues --- 0.21999 0.22191 0.22865 0.23113 0.23749 Eigenvalues --- 0.23863 0.24372 0.24457 0.24632 0.24987 Eigenvalues --- 0.25140 0.25718 0.26136 0.27118 0.28603 Eigenvalues --- 0.29836 0.30226 0.31158 0.31808 0.33083 Eigenvalues --- 0.33308 0.33651 0.34344 0.34698 0.35017 Eigenvalues --- 0.35143 0.35282 0.35315 0.35407 0.35432 Eigenvalues --- 0.35471 0.35559 0.35694 0.35783 0.35967 Eigenvalues --- 0.36162 0.36357 0.37337 0.40277 0.42496 Eigenvalues --- 0.42522 0.44239 0.45634 0.45812 0.46359 Eigenvalues --- 0.46818 0.47839 0.48351 0.48979 0.49623 Eigenvalues --- 0.50627 0.51403 0.52246 0.53086 0.54257 Eigenvalues --- 0.55212 0.55610 0.57213 0.59229 0.61120 Eigenvalues --- 0.64795 0.67799 1.30099 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-5.23499279D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64555 0.35445 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 -0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 -0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 -0.00000 0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 -0.00000 0.00000 2.04130 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 0.00000 -0.00000 0.00000 0.00000 2.86561 R19 2.05488 0.00000 0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 0.00000 0.00000 2.93679 R22 2.78272 -0.00000 0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 0.00000 0.00000 0.00000 0.00000 2.80631 R24 2.78774 0.00000 0.00000 0.00000 0.00000 2.78774 R25 2.97502 0.00000 -0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 0.00000 -0.00000 0.00000 0.00000 2.54363 R27 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 R28 2.75239 -0.00000 0.00000 -0.00000 0.00000 2.75239 R29 2.53602 -0.00000 -0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 -0.00000 -0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 0.00000 -0.00000 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0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D110 3.14120 0.00000 -0.00000 0.00000 0.00000 3.14120 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 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=-1.339036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584657 5.330246 7.265221 2 9 0 -1.125420 7.963642 3.821231 3 9 0 3.877701 9.621052 3.833782 4 8 0 3.100399 5.639141 4.899514 5 1 0 3.273681 5.388920 3.970149 6 7 0 5.295552 7.402844 0.961015 7 7 0 4.412864 6.002112 2.487226 8 7 0 4.967166 7.072505 3.096486 9 7 0 2.037921 7.548858 8.475191 10 7 0 -0.336821 9.378628 15.477729 11 6 0 4.632017 6.248149 1.207801 12 6 0 5.484378 7.896151 2.171181 13 6 0 4.926709 7.188461 4.545410 14 6 0 3.519867 6.944319 5.056012 15 6 0 2.407640 8.020041 4.911261 16 6 0 1.048161 7.531968 4.566390 17 6 0 0.103978 8.391329 4.139994 18 6 0 0.340267 9.823146 4.264346 19 6 0 1.629376 10.190996 4.202195 20 6 0 2.656455 9.360459 4.347692 21 6 0 3.044780 7.597283 6.287412 22 6 0 2.261859 6.935261 7.351268 23 6 0 0.958195 5.544100 8.847045 24 6 0 1.299540 6.773122 9.341387 25 6 0 0.947524 7.316332 10.666804 26 6 0 0.338354 6.517522 11.643085 27 6 0 0.004325 7.043581 12.880736 28 6 0 0.282813 8.386628 13.160057 29 6 0 0.896386 9.193145 12.195974 30 6 0 1.225009 8.657218 10.959796 31 6 0 -0.060427 8.936589 14.444080 32 1 0 4.301008 5.570814 0.434171 33 1 0 5.970556 8.826988 2.424547 34 1 0 0.817726 6.479338 4.673713 35 1 0 -0.478049 10.458556 4.597201 36 1 0 3.667904 8.390610 6.688350 37 1 0 0.377331 4.763364 9.315551 38 1 0 0.129604 5.472156 11.442411 39 1 0 -0.466164 6.422520 13.634575 40 1 0 1.110350 10.232222 12.420006 41 1 0 1.700248 9.271553 10.204348 42 1 0 5.298539 8.173789 4.816159 43 1 0 5.571043 6.420342 4.982496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112764 0.000000 3 F 5.953473 5.270520 0.000000 4 O 2.826563 4.942018 4.194711 0.000000 5 H 3.703207 5.099359 4.277193 0.977934 0.000000 6 N 7.603251 7.051539 3.896607 4.841603 4.147137 7 N 5.592798 6.024928 3.898249 2.770098 1.967944 8 N 5.644039 6.199918 2.868036 2.964837 2.542761 9 N 2.567434 5.642528 5.405687 4.190626 5.146633 10 N 9.355575 11.768518 12.385575 11.734432 12.703460 11 C 6.842608 6.551412 4.340651 4.042955 3.195922 12 C 6.909481 6.812976 2.884604 4.268635 3.796007 13 C 4.692510 6.144396 2.743051 2.420989 2.510333 14 C 3.351250 4.913491 2.964252 1.379832 1.912844 15 C 3.667891 3.697818 2.425959 2.479665 2.925494 16 C 3.524074 2.337960 3.592671 2.811663 3.146601 17 C 4.618407 1.340128 3.980825 4.138834 4.369247 18 C 5.544358 2.408805 3.569267 5.052491 5.324831 19 C 5.745522 3.563024 2.348516 4.834205 5.081094 20 C 5.089533 4.065813 1.350353 3.788113 4.036908 21 C 2.868366 4.858686 3.287811 2.400765 3.209201 22 C 1.744156 4.999239 4.711383 2.897270 3.853170 23 C 1.714746 5.954363 7.090688 4.492335 5.400895 24 C 2.544337 6.145722 6.715008 4.925368 5.887567 25 C 3.990144 7.181781 7.783820 6.380398 7.346503 26 C 4.704103 8.087972 9.118337 7.340040 8.292395 27 C 6.080047 9.175917 10.173188 8.675138 9.634580 28 C 6.766488 9.453873 10.071068 9.150085 10.118594 29 C 6.301432 8.702626 8.888059 8.409932 9.369517 30 C 4.984774 7.547494 7.664582 7.025161 7.983357 31 C 8.200489 10.720343 11.338243 10.581244 11.550128 32 H 7.355249 6.829636 5.304807 4.624437 3.686683 33 H 7.409146 7.283472 2.645095 4.952335 4.634903 34 H 2.936751 2.589537 4.465344 2.442849 2.777720 35 H 6.137805 2.691804 4.500753 6.010278 6.337971 36 H 3.746802 5.601663 3.115535 3.330552 4.068681 37 H 2.445986 6.533574 8.117851 5.261509 6.111750 38 H 4.425634 8.115724 9.442076 7.187699 8.107209 39 H 6.779941 9.955470 11.187283 9.467594 10.414215 40 H 7.129246 9.169735 9.041846 9.034073 9.976855 41 H 4.917899 7.102056 6.741480 6.579977 7.511042 42 H 5.279826 6.503944 2.253534 3.356069 3.545599 43 H 4.721272 6.969428 3.798881 2.592535 2.714138 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624840 6.143114 0.000000 10 N 15.695934 14.237751 13.665492 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825352 15.431140 12 C 1.320421 2.198957 1.342420 7.192998 14.599600 13 C 3.609695 2.430552 1.454119 4.890620 12.329525 14 C 4.486904 2.878170 2.439436 3.775237 11.375943 15 C 4.932080 3.737500 3.277561 3.613904 11.001276 16 C 5.572768 4.240827 4.210739 4.032200 11.152831 17 C 6.167288 5.196777 5.145755 4.821186 11.389175 18 C 6.428429 5.860418 5.508005 5.077956 11.242598 19 C 5.632041 5.313725 4.699832 5.040466 11.474473 20 C 4.718758 4.221943 3.484198 4.549806 11.525526 21 C 5.785698 4.342539 3.762043 2.408835 9.953408 22 C 7.089236 5.399676 5.043877 1.299943 8.874827 23 C 9.190053 7.252021 7.174733 2.307193 7.768311 24 C 9.305660 7.567481 7.248441 1.377413 6.864476 25 C 10.635562 8.980048 8.574770 2.458903 5.389583 26 C 11.809497 10.034790 9.735412 3.740017 4.831800 27 C 13.046298 11.337765 10.970969 4.878487 3.509017 28 C 13.225431 11.689848 11.177904 5.072497 2.596077 29 C 12.197629 10.807780 10.191617 4.225046 3.510715 30 C 10.868229 9.433793 8.851366 2.839463 4.834405 31 C 14.588760 13.099154 12.550672 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584418 16.196221 33 H 2.150754 3.226493 2.129907 7.328678 14.507684 34 H 5.889645 4.234794 4.478542 4.133278 11.245694 35 H 7.476208 6.944992 6.585427 5.462166 10.934901 36 H 6.035502 4.889717 4.040664 2.560897 9.709129 37 H 10.047589 8.027829 8.066938 3.350035 7.731954 38 H 11.843743 9.940951 9.778424 4.093746 5.635767 39 H 13.956272 12.175592 11.874125 5.844511 3.486047 40 H 12.523169 11.289842 10.572930 4.860287 3.488925 41 H 10.092447 8.809171 8.125901 2.464079 5.654172 42 H 3.931476 3.305227 2.068794 4.940717 12.119324 43 H 4.148918 2.782565 2.084950 5.094645 12.401783 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065742 3.617670 1.516418 0.000000 15 C 4.669376 4.121857 2.677887 1.554085 0.000000 16 C 5.076646 5.054669 3.893786 2.587352 1.485037 17 C 5.804662 5.750663 4.986981 3.821155 2.457553 18 C 6.367274 5.878480 5.296792 4.361678 2.818460 19 C 5.790362 4.924669 4.472741 3.852774 2.412781 20 C 4.842338 3.857272 3.148129 2.661753 1.475209 21 C 5.490167 4.794197 2.596799 1.472554 1.574314 22 C 6.620571 6.175860 3.877935 2.617416 2.674254 23 C 8.505921 8.401525 6.079234 4.784841 4.870479 24 C 8.805465 8.377704 6.027459 4.829451 4.733784 25 C 10.207313 9.648567 7.302173 6.183553 5.979416 26 C 11.287304 10.867342 8.478216 7.327598 7.201177 27 C 12.581957 12.060365 9.681348 8.578763 8.381045 28 C 12.897484 12.167672 9.859692 8.845016 8.525955 29 C 11.973633 11.100826 8.876564 7.932145 7.531740 30 C 10.607201 9.795978 7.550111 6.561635 6.195916 31 C 14.298455 13.507457 11.221013 10.243215 9.889694 32 H 1.080210 3.134448 4.462126 4.884477 5.443151 33 H 3.150011 1.080287 2.876186 4.058932 4.419195 34 H 5.158954 5.481575 4.171697 2.768380 2.226661 35 H 7.438302 6.928349 6.317247 5.342630 3.791067 36 H 5.962891 4.893759 2.760786 2.185908 2.209894 37 H 9.275912 9.324071 7.023687 5.725013 5.841735 38 H 11.208083 10.977479 8.574762 7.378837 7.371369 39 H 13.433039 12.999612 10.596351 9.473777 9.322393 40 H 12.409210 11.385418 9.264898 8.416916 7.934604 41 H 9.933483 8.985718 6.839072 5.935688 5.484838 42 H 4.143982 2.665994 1.087397 2.175499 2.896546 43 H 3.893552 3.176321 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726960 4.044954 3.616469 2.649925 22 C 3.095911 4.133868 4.643435 4.573457 3.880562 23 C 4.720563 5.567111 6.300254 6.604450 6.139451 24 C 4.841450 5.576958 5.999933 6.180772 5.785544 25 C 6.105053 6.668316 6.902489 7.107727 6.857848 26 C 7.184186 7.737083 8.085353 8.398094 8.165699 27 C 8.393834 8.844599 9.059857 9.373584 9.231173 28 C 8.669908 9.021837 9.011135 9.236464 9.178251 29 C 7.809808 8.134473 7.976020 8.089097 8.044959 30 C 6.494081 6.916437 6.853554 6.941264 6.801728 31 C 10.038459 10.319812 10.226120 10.455868 10.464137 32 H 5.612698 6.269249 6.959888 6.533124 5.690485 33 H 5.522186 6.127748 6.006442 4.885324 3.868636 34 H 1.082889 2.109502 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330644 36 H 3.478941 4.381288 4.359028 3.684827 2.728061 37 H 5.538024 6.326392 7.149646 7.561297 7.141940 38 H 7.236451 7.864320 8.396434 8.771402 8.475784 39 H 9.260454 9.713307 10.000789 10.371233 10.228803 40 H 8.305089 8.541678 8.202144 8.234288 8.265147 41 H 5.936155 6.332398 6.118613 6.072581 5.934867 42 H 4.305813 5.242898 5.254459 4.231882 2.933982 43 H 4.676036 5.872256 6.281388 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097036 4.721659 3.024830 2.507393 1.400824 27 C 7.281679 5.973541 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209432 4.268415 2.793507 29 C 6.486407 5.516678 4.953250 3.764002 2.421446 30 C 5.125055 4.130577 3.771792 2.484878 1.400292 31 C 8.829908 7.726985 6.623698 5.706800 4.231903 32 H 6.320216 7.339352 9.052710 9.475910 10.908688 33 H 4.999407 6.450244 8.783484 8.595315 9.769736 34 H 2.968770 3.076148 4.279147 4.701663 6.052648 35 H 4.842935 5.244577 6.654009 6.264945 6.981827 36 H 1.085542 2.129428 4.483872 3.906920 4.937878 37 H 4.931126 3.482382 1.080023 2.211394 2.944257 38 H 6.291933 4.839900 2.725374 2.734147 2.161375 39 H 8.227246 6.869130 5.071574 4.655329 3.406622 40 H 6.949361 6.155325 5.896413 4.634550 3.406265 41 H 4.466915 3.730111 4.035693 2.673466 2.145541 42 H 2.752522 4.145137 6.480886 6.199319 7.341431 43 H 3.077337 4.102063 6.081192 6.113110 7.381807 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926384 13.249434 13.639021 12.769211 11.391946 33 H 11.047025 12.169976 12.157118 11.016445 9.767267 34 H 6.985943 8.266511 8.714466 7.997209 6.665124 35 H 8.114353 8.972830 8.842753 7.825068 6.828457 36 H 6.256497 7.319968 7.303550 6.217661 4.927886 37 H 2.914790 4.248419 5.283673 5.309351 4.310939 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599626 9.713056 9.737733 8.653307 7.387261 43 H 8.470768 9.682920 9.934996 9.031894 7.721381 31 32 33 34 35 31 C 0.000000 32 H 15.054172 0.000000 33 H 13.448194 4.165531 0.000000 34 H 10.112828 5.561689 6.092771 0.000000 35 H 9.972552 8.003764 6.997639 4.185578 0.000000 36 H 8.622638 6.889617 4.865454 3.979351 5.083132 37 H 6.626405 9.743005 9.761308 4.968418 7.445112 38 H 4.587856 11.772498 11.255820 6.877732 8.490602 39 H 2.672164 14.060654 13.148290 9.052549 9.897668 40 H 2.673249 13.250255 11.202923 8.612480 7.985644 41 H 4.602988 10.766419 8.885858 6.258053 6.131398 42 H 11.045236 5.193492 2.568673 4.792612 6.215872 43 H 11.294534 4.798120 3.534779 4.763701 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605909 2.255502 0.000000 39 H 8.319491 4.703004 2.462461 0.000000 40 H 6.540986 6.331142 4.957396 4.298186 0.000000 41 H 4.124315 4.781614 4.293615 4.957497 2.485961 42 H 2.492204 7.489580 8.827453 10.680037 8.921690 43 H 3.227046 6.963877 8.499341 10.550181 9.473370 41 42 43 41 H 0.000000 42 H 6.571557 0.000000 43 H 7.097900 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256896 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7054124244 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2412 1998. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 35. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2565 1336. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001509 -0.000000426 -0.000000135 2 9 -0.000000696 -0.000002030 0.000000375 3 9 -0.000001810 0.000001325 0.000000002 4 8 0.000001055 0.000000748 -0.000000230 5 1 0.000001132 0.000000910 -0.000000329 6 7 -0.000000585 0.000002476 -0.000000437 7 7 0.000000603 0.000001836 -0.000000431 8 7 -0.000000143 0.000002117 -0.000000304 9 7 0.000000165 -0.000000251 0.000000137 10 7 -0.000000241 -0.000002252 0.000000436 11 6 0.000000211 0.000002002 -0.000000321 12 6 -0.000000737 0.000002535 -0.000000318 13 6 -0.000000045 0.000002006 -0.000000326 14 6 0.000000268 0.000001283 -0.000000205 15 6 -0.000000539 0.000000192 -0.000000116 16 6 -0.000000231 -0.000000562 0.000000145 17 6 -0.000000808 -0.000001216 0.000000336 18 6 -0.000001763 -0.000001098 0.000000317 19 6 -0.000001899 -0.000000159 0.000000222 20 6 -0.000001469 0.000000553 0.000000049 21 6 -0.000000077 0.000000622 -0.000000013 22 6 0.000000531 0.000000012 -0.000000119 23 6 0.000001665 -0.000000811 0.000000038 24 6 0.000000757 -0.000000750 0.000000115 25 6 0.000000607 -0.000001060 0.000000140 26 6 0.000001377 -0.000001468 -0.000000005 27 6 0.000001080 -0.000001875 0.000000223 28 6 0.000000178 -0.000001753 0.000000204 29 6 -0.000000466 -0.000001163 0.000000220 30 6 -0.000000314 -0.000001079 0.000000131 31 6 0.000000003 -0.000001969 0.000000416 32 1 0.000000620 0.000001891 -0.000000405 33 1 -0.000001352 0.000002884 -0.000000358 34 1 0.000000494 -0.000000757 0.000000075 35 1 -0.000002235 -0.000001555 0.000000554 36 1 -0.000000553 0.000001043 -0.000000131 37 1 0.000002164 -0.000001358 0.000000008 38 1 0.000001970 -0.000001678 0.000000118 39 1 0.000001575 -0.000002232 0.000000260 40 1 -0.000001166 -0.000001060 0.000000312 41 1 -0.000000775 -0.000000511 0.000000167 42 1 -0.000000630 0.000002239 -0.000000321 43 1 0.000000571 0.000002401 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002884 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 0.000000208 RMS 0.000000047 Search for a local minimum. Step number 118 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 118 DE= 3.50D-11 DEPred=-1.34D-11 R=-2.61D+00 Trust test=-2.61D+00 RLast= 4.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-4.92921310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48064 0.51936 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 0.00000 -0.00000 2.55180 R5 1.84803 0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 -0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 0.00000 -0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 -0.00000 0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 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-0.00131 D109 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14120 0.00000 -0.00000 0.00000 0.00000 3.14120 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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=-7.526702D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584654 5.330246 7.265220 2 9 0 -1.125418 7.963648 3.821230 3 9 0 3.877705 9.621052 3.833785 4 8 0 3.100397 5.639141 4.899513 5 1 0 3.273678 5.388920 3.970149 6 7 0 5.295552 7.402843 0.961015 7 7 0 4.412862 6.002111 2.487225 8 7 0 4.967165 7.072503 3.096486 9 7 0 2.037921 7.548857 8.475191 10 7 0 -0.336823 9.378628 15.477729 11 6 0 4.632015 6.248148 1.207801 12 6 0 5.484379 7.896149 2.171182 13 6 0 4.926709 7.188459 4.545410 14 6 0 3.519867 6.944319 5.056012 15 6 0 2.407641 8.020041 4.911261 16 6 0 1.048162 7.531970 4.566390 17 6 0 0.103980 8.391332 4.139994 18 6 0 0.340270 9.823149 4.264347 19 6 0 1.629380 10.190998 4.202197 20 6 0 2.656458 9.360460 4.347693 21 6 0 3.044780 7.597282 6.287413 22 6 0 2.261858 6.935260 7.351268 23 6 0 0.958193 5.544100 8.847044 24 6 0 1.299539 6.773123 9.341387 25 6 0 0.947523 7.316332 10.666804 26 6 0 0.338364 6.517519 11.643088 27 6 0 0.004335 7.043578 12.880739 28 6 0 0.282812 8.386628 13.160057 29 6 0 0.896376 9.193148 12.195971 30 6 0 1.224999 8.657221 10.959792 31 6 0 -0.060428 8.936589 14.444080 32 1 0 4.301006 5.570815 0.434170 33 1 0 5.970558 8.826985 2.424548 34 1 0 0.817726 6.479340 4.673711 35 1 0 -0.478045 10.458559 4.597203 36 1 0 3.667905 8.390608 6.688350 37 1 0 0.377326 4.763366 9.315550 38 1 0 0.129623 5.472151 11.442418 39 1 0 -0.466147 6.422515 13.634581 40 1 0 1.110332 10.232226 12.419999 41 1 0 1.700230 9.271557 10.204341 42 1 0 5.298540 8.173785 4.816159 43 1 0 5.571041 6.420338 4.982496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112764 0.000000 3 F 5.953473 5.270520 0.000000 4 O 2.826563 4.942018 4.194711 0.000000 5 H 3.703207 5.099358 4.277193 0.977934 0.000000 6 N 7.603251 7.051539 3.896607 4.841603 4.147137 7 N 5.592798 6.024927 3.898249 2.770098 1.967944 8 N 5.644039 6.199917 2.868037 2.964837 2.542761 9 N 2.567434 5.642528 5.405686 4.190626 5.146633 10 N 9.355574 11.768518 12.385574 11.734432 12.703460 11 C 6.842608 6.551411 4.340651 4.042955 3.195922 12 C 6.909481 6.812975 2.884604 4.268635 3.796008 13 C 4.692510 6.144396 2.743051 2.420989 2.510333 14 C 3.351250 4.913491 2.964252 1.379832 1.912844 15 C 3.667891 3.697818 2.425959 2.479664 2.925493 16 C 3.524074 2.337960 3.592671 2.811663 3.146600 17 C 4.618407 1.340128 3.980826 4.138834 4.369246 18 C 5.544358 2.408805 3.569267 5.052491 5.324830 19 C 5.745521 3.563024 2.348516 4.834206 5.081094 20 C 5.089533 4.065813 1.350353 3.788113 4.036908 21 C 2.868366 4.858686 3.287810 2.400765 3.209201 22 C 1.744156 4.999239 4.711382 2.897270 3.853170 23 C 1.714746 5.954364 7.090687 4.492335 5.400894 24 C 2.544337 6.145722 6.715007 4.925368 5.887567 25 C 3.990144 7.181782 7.783819 6.380398 7.346503 26 C 4.704103 8.087979 9.118336 7.340039 8.292395 27 C 6.080047 9.175924 10.173187 8.675138 9.634580 28 C 6.766488 9.453873 10.071067 9.150084 10.118594 29 C 6.301431 8.702620 8.888058 8.409932 9.369518 30 C 4.984774 7.547488 7.664580 7.025162 7.983357 31 C 8.200489 10.720343 11.338242 10.581244 11.550127 32 H 7.355249 6.829635 5.304808 4.624438 3.686684 33 H 7.409145 7.283471 2.645095 4.952335 4.634903 34 H 2.936752 2.589537 4.465344 2.442849 2.777719 35 H 6.137804 2.691805 4.500753 6.010277 6.337970 36 H 3.746802 5.601662 3.115534 3.330552 4.068681 37 H 2.445986 6.533574 8.117851 5.261509 6.111750 38 H 4.425634 8.115737 9.442075 7.187697 8.107208 39 H 6.779941 9.955480 11.187282 9.467593 10.414214 40 H 7.129245 9.169725 9.041845 9.034074 9.976856 41 H 4.917899 7.102044 6.741478 6.579978 7.511043 42 H 5.279826 6.503944 2.253534 3.356069 3.545599 43 H 4.721272 6.969427 3.798881 2.592535 2.714138 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624840 6.143114 0.000000 10 N 15.695935 14.237751 13.665492 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825352 15.431141 12 C 1.320421 2.198957 1.342420 7.192998 14.599600 13 C 3.609695 2.430552 1.454119 4.890620 12.329526 14 C 4.486904 2.878170 2.439436 3.775237 11.375944 15 C 4.932080 3.737499 3.277560 3.613904 11.001276 16 C 5.572767 4.240826 4.210738 4.032200 11.152831 17 C 6.167288 5.196776 5.145755 4.821186 11.389175 18 C 6.428429 5.860417 5.508004 5.077956 11.242597 19 C 5.632041 5.313725 4.699831 5.040466 11.474473 20 C 4.718757 4.221943 3.484198 4.549806 11.525526 21 C 5.785698 4.342539 3.762043 2.408835 9.953409 22 C 7.089236 5.399676 5.043877 1.299943 8.874827 23 C 9.190053 7.252021 7.174733 2.307193 7.768311 24 C 9.305660 7.567481 7.248441 1.377413 6.864476 25 C 10.635562 8.980048 8.574770 2.458903 5.389583 26 C 11.809496 10.034790 9.735410 3.740016 4.831800 27 C 13.046298 11.337764 10.970968 4.878487 3.509017 28 C 13.225431 11.689848 11.177904 5.072498 2.596077 29 C 12.197630 10.807781 10.191618 4.225046 3.510715 30 C 10.868229 9.433793 8.851368 2.839463 4.834405 31 C 14.588760 13.099154 12.550672 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584418 16.196221 33 H 2.150754 3.226493 2.129907 7.328678 14.507684 34 H 5.889644 4.234793 4.478541 4.133279 11.245694 35 H 7.476208 6.944991 6.585426 5.462165 10.934900 36 H 6.035502 4.889717 4.040664 2.560897 9.709130 37 H 10.047589 8.027830 8.066938 3.350035 7.731953 38 H 11.843741 9.940949 9.778421 4.093745 5.635767 39 H 13.956271 12.175590 11.874123 5.844511 3.486047 40 H 12.523170 11.289844 10.572932 4.860288 3.488925 41 H 10.092448 8.809173 8.125903 2.464080 5.654173 42 H 3.931476 3.305227 2.068794 4.940717 12.119325 43 H 4.148918 2.782565 2.084950 5.094646 12.401785 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065742 3.617670 1.516418 0.000000 15 C 4.669375 4.121856 2.677887 1.554084 0.000000 16 C 5.076645 5.054668 3.893786 2.587352 1.485037 17 C 5.804661 5.750663 4.986981 3.821155 2.457553 18 C 6.367274 5.878479 5.296792 4.361678 2.818460 19 C 5.790361 4.924669 4.472741 3.852774 2.412782 20 C 4.842338 3.857272 3.148129 2.661753 1.475209 21 C 5.490167 4.794197 2.596799 1.472554 1.574314 22 C 6.620571 6.175860 3.877935 2.617416 2.674254 23 C 8.505921 8.401525 6.079234 4.784841 4.870479 24 C 8.805466 8.377704 6.027459 4.829451 4.733784 25 C 10.207313 9.648567 7.302173 6.183553 5.979417 26 C 11.287304 10.867341 8.478214 7.327597 7.201179 27 C 12.581956 12.060364 9.681347 8.578763 8.381046 28 C 12.897484 12.167672 9.859692 8.845016 8.525955 29 C 11.973633 11.100827 8.876567 7.932146 7.531739 30 C 10.607201 9.795979 7.550113 6.561636 6.195915 31 C 14.298455 13.507458 11.221014 10.243215 9.889694 32 H 1.080210 3.134448 4.462126 4.884478 5.443151 33 H 3.150011 1.080287 2.876186 4.058931 4.419194 34 H 5.158953 5.481574 4.171697 2.768380 2.226661 35 H 7.438301 6.928349 6.317246 5.342630 3.791066 36 H 5.962891 4.893759 2.760787 2.185908 2.209894 37 H 9.275912 9.324071 7.023688 5.725013 5.841735 38 H 11.208082 10.977477 8.574757 7.378835 7.371371 39 H 13.433039 12.999611 10.596348 9.473776 9.322395 40 H 12.409211 11.385420 9.264902 8.416917 7.934602 41 H 9.933484 8.985721 6.839077 5.935689 5.484835 42 H 4.143982 2.665994 1.087397 2.175499 2.896546 43 H 3.893551 3.176321 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726960 4.044954 3.616468 2.649925 22 C 3.095912 4.133868 4.643434 4.573457 3.880562 23 C 4.720563 5.567112 6.300254 6.604450 6.139451 24 C 4.841450 5.576958 5.999933 6.180772 5.785544 25 C 6.105054 6.668317 6.902488 7.107727 6.857848 26 C 7.184190 7.737089 8.085358 8.398097 8.165700 27 C 8.393837 8.844603 9.059861 9.373587 9.231174 28 C 8.669908 9.021837 9.011135 9.236463 9.178251 29 C 7.809805 8.134468 7.976015 8.089093 8.044957 30 C 6.494078 6.916432 6.853548 6.941260 6.801725 31 C 10.038460 10.319812 10.226119 10.455867 10.464136 32 H 5.612697 6.269249 6.959887 6.533123 5.690485 33 H 5.522186 6.127747 6.006441 4.885324 3.868636 34 H 1.082889 2.109503 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381288 4.359027 3.684826 2.728060 37 H 5.538024 6.326392 7.149645 7.561296 7.141940 38 H 7.236458 7.864329 8.396443 8.771407 8.475786 39 H 9.260460 9.713315 10.000796 10.371238 10.228806 40 H 8.305084 8.541670 8.202134 8.234281 8.265144 41 H 5.936148 6.332387 6.118601 6.072572 5.934863 42 H 4.305814 5.242899 5.254459 4.231883 2.933983 43 H 4.676036 5.872256 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540167 1.475033 0.000000 26 C 6.097035 4.721658 3.024830 2.507393 1.400824 27 C 7.281679 5.973541 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209432 4.268415 2.793507 29 C 6.486408 5.516678 4.953249 3.764002 2.421446 30 C 5.125056 4.130577 3.771791 2.484878 1.400292 31 C 8.829908 7.726985 6.623698 5.706800 4.231903 32 H 6.320216 7.339352 9.052710 9.475910 10.908688 33 H 4.999407 6.450244 8.783484 8.595315 9.769736 34 H 2.968770 3.076149 4.279148 4.701665 6.052649 35 H 4.842934 5.244576 6.654009 6.264944 6.981826 36 H 1.085542 2.129428 4.483872 3.906920 4.937878 37 H 4.931126 3.482382 1.080023 2.211394 2.944257 38 H 6.291931 4.839899 2.725375 2.734147 2.161375 39 H 8.227245 6.869129 5.071574 4.655329 3.406622 40 H 6.949362 6.155325 5.896413 4.634550 3.406265 41 H 4.466916 3.730112 4.035692 2.673466 2.145541 42 H 2.752522 4.145137 6.480886 6.199319 7.341432 43 H 3.077337 4.102063 6.081192 6.113111 7.381808 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456683 3.724329 32 H 11.926384 13.249434 13.639021 12.769212 11.391946 33 H 11.047023 12.169975 12.157118 11.016447 9.767269 34 H 6.985947 8.266515 8.714467 7.997207 6.665121 35 H 8.114358 8.972834 8.842752 7.825060 6.828449 36 H 6.256495 7.319967 7.303551 6.217662 4.927888 37 H 2.914791 4.248419 5.283672 5.309350 4.310938 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599623 9.713055 9.737733 8.653310 7.387264 43 H 8.470764 9.682918 9.934997 9.031899 7.721386 31 32 33 34 35 31 C 0.000000 32 H 15.054173 0.000000 33 H 13.448195 4.165531 0.000000 34 H 10.112829 5.561688 6.092770 0.000000 35 H 9.972551 8.003763 6.997638 4.185578 0.000000 36 H 8.622639 6.889617 4.865454 3.979351 5.083130 37 H 6.626404 9.743005 9.761308 4.968418 7.445111 38 H 4.587856 11.772498 11.255817 6.877739 8.490612 39 H 2.672165 14.060654 13.148288 9.052554 9.897676 40 H 2.673249 13.250255 11.202925 8.612476 7.985631 41 H 4.602988 10.766419 8.885861 6.258047 6.131382 42 H 11.045237 5.193492 2.568673 4.792613 6.215872 43 H 11.294536 4.798119 3.534779 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605906 2.255504 0.000000 39 H 8.319489 4.703005 2.462461 0.000000 40 H 6.540989 6.331140 4.957396 4.298186 0.000000 41 H 4.124319 4.781612 4.293615 4.957497 2.485961 42 H 2.492204 7.489581 8.827448 10.680034 8.921695 43 H 3.227047 6.963877 8.499335 10.550177 9.473377 41 42 43 41 H 0.000000 42 H 6.571563 0.000000 43 H 7.097908 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256897 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7054389306 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2090 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1849 687. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001528 -0.000000461 -0.000000131 2 9 -0.000000707 -0.000002019 0.000000373 3 9 -0.000001827 0.000001319 -0.000000020 4 8 0.000001052 0.000000760 -0.000000197 5 1 0.000001154 0.000000916 -0.000000344 6 7 -0.000000609 0.000002464 -0.000000395 7 7 0.000000605 0.000001799 -0.000000422 8 7 -0.000000134 0.000002101 -0.000000302 9 7 0.000000087 -0.000000240 0.000000256 10 7 -0.000000216 -0.000002233 0.000000492 11 6 0.000000248 0.000002043 -0.000000344 12 6 -0.000000756 0.000002581 -0.000000378 13 6 -0.000000036 0.000002009 -0.000000320 14 6 0.000000251 0.000001217 -0.000000248 15 6 -0.000000554 0.000000302 -0.000000078 16 6 -0.000000165 -0.000000587 0.000000183 17 6 -0.000000812 -0.000001291 0.000000336 18 6 -0.000001723 -0.000000958 0.000000304 19 6 -0.000001862 -0.000000323 0.000000247 20 6 -0.000001512 0.000000602 0.000000030 21 6 -0.000000069 0.000000649 -0.000000105 22 6 0.000000520 -0.000000026 -0.000000174 23 6 0.000001656 -0.000000738 0.000000094 24 6 0.000000753 -0.000000755 0.000000161 25 6 0.000000613 -0.000001087 0.000000110 26 6 0.000001373 -0.000001407 -0.000000115 27 6 0.000000989 -0.000002112 0.000000113 28 6 0.000000201 -0.000001720 0.000000206 29 6 -0.000000309 -0.000001078 0.000000059 30 6 -0.000000271 -0.000001183 0.000000108 31 6 -0.000000087 -0.000001914 0.000000549 32 1 0.000000624 0.000001883 -0.000000382 33 1 -0.000001354 0.000002881 -0.000000354 34 1 0.000000479 -0.000000752 0.000000076 35 1 -0.000002268 -0.000001554 0.000000544 36 1 -0.000000549 0.000001034 -0.000000109 37 1 0.000002187 -0.000001346 -0.000000014 38 1 0.000001914 -0.000001634 0.000000125 39 1 0.000001514 -0.000002220 0.000000285 40 1 -0.000001119 -0.000001039 0.000000362 41 1 -0.000000745 -0.000000523 0.000000225 42 1 -0.000000635 0.000002231 -0.000000326 43 1 0.000000567 0.000002408 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002881 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 0.000000311 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 119 DE= 2.18D-11 DEPred=-7.53D-12 R=-2.90D+00 Trust test=-2.90D+00 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-4.71673847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61291 0.38709 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 0.00000 -0.00000 3.29598 R2 3.24040 0.00000 -0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 -0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 0.00000 -0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 -0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 0.00000 -0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 -0.00000 0.00000 -0.00000 -0.00000 2.86561 R19 2.05488 -0.00000 -0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 0.00000 -0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 -0.00000 0.00000 -0.00000 -0.00000 2.93679 R22 2.78272 0.00000 0.00000 0.00000 0.00000 2.78272 R23 2.80631 -0.00000 0.00000 0.00000 0.00000 2.80631 R24 2.78774 -0.00000 0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 0.00000 -0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 -0.00000 0.00000 -0.00000 0.00000 2.54363 R27 2.04636 0.00000 -0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 0.00000 -0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 0.00000 -0.00000 0.00000 0.00000 2.05640 R31 2.51117 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D110 3.14120 0.00000 -0.00000 0.00000 0.00000 3.14120 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.755721D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584645 5.330254 7.265215 2 9 0 -1.125421 7.963646 3.821223 3 9 0 3.877700 9.621053 3.833777 4 8 0 3.100397 5.639145 4.899515 5 1 0 3.273685 5.388920 3.970153 6 7 0 5.295555 7.402835 0.961017 7 7 0 4.412876 6.002102 2.487233 8 7 0 4.967168 7.072502 3.096490 9 7 0 2.037918 7.548861 8.475191 10 7 0 -0.336808 9.378618 15.477738 11 6 0 4.632029 6.248135 1.207808 12 6 0 5.484376 7.896149 2.171182 13 6 0 4.926707 7.188465 4.545413 14 6 0 3.519864 6.944323 5.056012 15 6 0 2.407637 8.020044 4.911258 16 6 0 1.048159 7.531971 4.566385 17 6 0 0.103976 8.391332 4.139987 18 6 0 0.340266 9.823149 4.264338 19 6 0 1.629375 10.190998 4.202188 20 6 0 2.656454 9.360462 4.347687 21 6 0 3.044774 7.597288 6.287411 22 6 0 2.261852 6.935266 7.351266 23 6 0 0.958185 5.544106 8.847040 24 6 0 1.299535 6.773126 9.341386 25 6 0 0.947522 7.316333 10.666804 26 6 0 0.338359 6.517520 11.643086 27 6 0 0.004333 7.043576 12.880739 28 6 0 0.282819 8.386623 13.160062 29 6 0 0.896386 9.193143 12.195978 30 6 0 1.225006 8.657219 10.959797 31 6 0 -0.060417 8.936581 14.444087 32 1 0 4.301028 5.570795 0.434180 33 1 0 5.970546 8.826990 2.424544 34 1 0 0.817724 6.479341 4.673708 35 1 0 -0.478050 10.458560 4.597193 36 1 0 3.667898 8.390616 6.688349 37 1 0 0.377318 4.763372 9.315545 38 1 0 0.129611 5.472154 11.442411 39 1 0 -0.466152 6.422512 13.634579 40 1 0 1.110349 10.232220 12.420011 41 1 0 1.700240 9.271556 10.204349 42 1 0 5.298535 8.173793 4.816159 43 1 0 5.571041 6.420347 4.982504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112758 0.000000 3 F 5.953472 5.270520 0.000000 4 O 2.826562 4.942019 4.194710 0.000000 5 H 3.703206 5.099365 4.277193 0.977934 0.000000 6 N 7.603247 7.051541 3.896608 4.841600 4.147133 7 N 5.592797 6.024941 3.898256 2.770098 1.967943 8 N 5.644038 6.199921 2.868039 2.964835 2.542759 9 N 2.567434 5.642533 5.405691 4.190625 5.146633 10 N 9.355574 11.768535 12.385584 11.734430 12.703459 11 C 6.842605 6.551423 4.340657 4.042953 3.195919 12 C 6.909478 6.812973 2.884601 4.268632 3.796004 13 C 4.692510 6.144397 2.743051 2.420989 2.510332 14 C 3.351249 4.913492 2.964252 1.379832 1.912845 15 C 3.667889 3.697818 2.425959 2.479664 2.925497 16 C 3.524069 2.337960 3.592670 2.811663 3.146606 17 C 4.618401 1.340128 3.980825 4.138834 4.369253 18 C 5.544354 2.408805 3.569267 5.052491 5.324836 19 C 5.745518 3.563024 2.348516 4.834205 5.081097 20 C 5.089531 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858686 3.287812 2.400765 3.209202 22 C 1.744156 4.999239 4.711384 2.897270 3.853170 23 C 1.714746 5.954362 7.090689 4.492333 5.400893 24 C 2.544338 6.145726 6.715011 4.925366 5.887566 25 C 3.990144 7.181789 7.783825 6.380396 7.346502 26 C 4.704103 8.087983 9.118341 7.340037 8.292393 27 C 6.080046 9.175930 10.173194 8.675135 9.634578 28 C 6.766488 9.453886 10.071076 9.150082 10.118593 29 C 6.301431 8.702637 8.888067 8.409931 9.369518 30 C 4.984774 7.547502 7.664589 7.025160 7.983357 31 C 8.200489 10.720358 11.338251 10.581242 11.550127 32 H 7.355246 6.829652 5.304815 4.624436 3.686681 33 H 7.409142 7.283462 2.645086 4.952332 4.634899 34 H 2.936747 2.589537 4.465343 2.442850 2.777724 35 H 6.137799 2.691805 4.500753 6.010278 6.337976 36 H 3.746803 5.601662 3.115537 3.330551 4.068681 37 H 2.445985 6.533571 8.117852 5.261507 6.111748 38 H 4.425633 8.115734 9.442078 7.187694 8.107205 39 H 6.779940 9.955485 11.187288 9.467590 10.414212 40 H 7.129246 9.169746 9.041856 9.034073 9.976857 41 H 4.917899 7.102062 6.741488 6.579978 7.511044 42 H 5.279827 6.503943 2.253533 3.356070 3.545598 43 H 4.721273 6.969429 3.798881 2.592536 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624841 6.143114 0.000000 10 N 15.695937 14.237752 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431143 12 C 1.320421 2.198957 1.342420 7.192997 14.599601 13 C 3.609695 2.430552 1.454119 4.890618 12.329522 14 C 4.486903 2.878172 2.439436 3.775237 11.375943 15 C 4.932080 3.737508 3.277563 3.613907 11.001283 16 C 5.572767 4.240836 4.210741 4.032204 11.152841 17 C 6.167290 5.196790 5.145759 4.821191 11.389189 18 C 6.428432 5.860431 5.508008 5.077962 11.242615 19 C 5.632044 5.313737 4.699835 5.040471 11.474488 20 C 4.718760 4.221953 3.484201 4.549810 11.525536 21 C 5.785698 4.342542 3.762044 2.408835 9.953409 22 C 7.089235 5.399677 5.043876 1.299943 8.874827 23 C 9.190049 7.252020 7.174731 2.307192 7.768311 24 C 9.305659 7.567481 7.248440 1.377413 6.864476 25 C 10.635562 8.980048 8.574769 2.458902 5.389584 26 C 11.809495 10.034788 9.735409 3.740016 4.831800 27 C 13.046297 11.337763 10.970966 4.878487 3.509018 28 C 13.225432 11.689849 11.177903 5.072497 2.596077 29 C 12.197632 10.807782 10.191617 4.225046 3.510715 30 C 10.868231 9.433795 8.851368 2.839463 4.834405 31 C 14.588762 13.099155 12.550672 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584420 16.196225 33 H 2.150754 3.226493 2.129907 7.328677 14.507684 34 H 5.889643 4.234802 4.478543 4.133282 11.245702 35 H 7.476212 6.945005 6.585431 5.462171 10.934921 36 H 6.035504 4.889720 4.040665 2.560896 9.709129 37 H 10.047585 8.027828 8.066936 3.350035 7.731953 38 H 11.843738 9.940946 9.778419 4.093744 5.635767 39 H 13.956270 12.175589 11.874122 5.844511 3.486047 40 H 12.523174 11.289847 10.572933 4.860288 3.488926 41 H 10.092452 8.809176 8.125904 2.464080 5.654173 42 H 3.931476 3.305228 2.068794 4.940717 12.119322 43 H 4.148919 2.782562 2.084950 5.094641 12.401774 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617668 1.516418 0.000000 15 C 4.669381 4.121854 2.677887 1.554084 0.000000 16 C 5.076653 5.054666 3.893787 2.587353 1.485037 17 C 5.804672 5.750660 4.986982 3.821155 2.457553 18 C 6.367286 5.878478 5.296793 4.361678 2.818460 19 C 5.790372 4.924667 4.472741 3.852773 2.412781 20 C 4.842346 3.857270 3.148129 2.661753 1.475209 21 C 5.490169 4.794196 2.596799 1.472554 1.574314 22 C 6.620571 6.175858 3.877934 2.617416 2.674255 23 C 8.505919 8.401523 6.079233 4.784840 4.870479 24 C 8.805465 8.377702 6.027457 4.829451 4.733786 25 C 10.207314 9.648566 7.302171 6.183552 5.979420 26 C 11.287302 10.867339 8.478211 7.327597 7.201180 27 C 12.581956 12.060363 9.681344 8.578762 8.381050 28 C 12.897485 12.167671 9.859688 8.845016 8.525960 29 C 11.973637 11.100827 8.876563 7.932146 7.531746 30 C 10.607204 9.795979 7.550110 6.561635 6.195921 31 C 14.298457 13.507458 11.221010 10.243215 9.889700 32 H 1.080210 3.134448 4.462126 4.884479 5.443159 33 H 3.150011 1.080287 2.876186 4.058928 4.419188 34 H 5.158957 5.481571 4.171697 2.768380 2.226661 35 H 7.438314 6.928347 6.317247 5.342630 3.791067 36 H 5.962893 4.893759 2.760786 2.185909 2.209894 37 H 9.275909 9.324068 7.023687 5.725012 5.841734 38 H 11.208078 10.977474 8.574756 7.378834 7.371371 39 H 13.433037 12.999609 10.596346 9.473775 9.322398 40 H 12.409216 11.385421 9.264897 8.416917 7.934611 41 H 9.933489 8.985721 6.839072 5.935689 5.484843 42 H 4.143982 2.665994 1.087397 2.175499 2.896545 43 H 3.893550 3.176323 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726959 4.044953 3.616468 2.649925 22 C 3.095912 4.133868 4.643435 4.573457 3.880563 23 C 4.720562 5.567110 6.300254 6.604449 6.139451 24 C 4.841453 5.576961 5.999938 6.180776 5.785548 25 C 6.105059 6.668323 6.902497 7.107734 6.857853 26 C 7.184192 7.737092 8.085364 8.398102 8.165704 27 C 8.393841 8.844609 9.059870 9.373594 9.231180 28 C 8.669916 9.021849 9.011149 9.236476 9.178260 29 C 7.809815 8.134483 7.976033 8.089108 8.044968 30 C 6.494087 6.916445 6.853564 6.941273 6.801735 31 C 10.038469 10.319825 10.226135 10.455881 10.464146 32 H 5.612708 6.269264 6.959904 6.533138 5.690495 33 H 5.522178 6.127738 6.006432 4.885314 3.868627 34 H 1.082889 2.109502 3.402441 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381288 4.359027 3.684826 2.728061 37 H 5.538022 6.326390 7.149644 7.561296 7.141940 38 H 7.236457 7.864328 8.396444 8.771409 8.475788 39 H 9.260462 9.713319 10.000803 10.371244 10.228811 40 H 8.305097 8.541689 8.202156 8.234300 8.265156 41 H 5.936160 6.332404 6.118621 6.072588 5.934874 42 H 4.305813 5.242898 5.254457 4.231881 2.933981 43 H 4.676037 5.872257 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475032 0.000000 26 C 6.097035 4.721658 3.024829 2.507392 1.400824 27 C 7.281679 5.973541 4.407830 3.778586 2.421881 28 C 7.448810 6.305959 5.209431 4.268415 2.793507 29 C 6.486408 5.516678 4.953249 3.764001 2.421446 30 C 5.125056 4.130577 3.771791 2.484877 1.400292 31 C 8.829908 7.726985 6.623698 5.706800 4.231904 32 H 6.320219 7.339353 9.052708 9.475910 10.908690 33 H 4.999404 6.450241 8.783481 8.595312 9.769734 34 H 2.968770 3.076149 4.279146 4.701666 6.052653 35 H 4.842933 5.244577 6.654009 6.264950 6.981836 36 H 1.085542 2.129428 4.483872 3.906920 4.937878 37 H 4.931125 3.482382 1.080023 2.211394 2.944256 38 H 6.291931 4.839899 2.725374 2.734147 2.161375 39 H 8.227246 6.869129 5.071574 4.655329 3.406622 40 H 6.949363 6.155325 5.896413 4.634550 3.406265 41 H 4.466917 3.730112 4.035692 2.673466 2.145541 42 H 2.752522 4.145137 6.480887 6.199318 7.341431 43 H 3.077336 4.102061 6.081190 6.113106 7.381801 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724330 32 H 11.926383 13.249434 13.639023 12.769216 11.391951 33 H 11.047021 12.169974 12.157117 11.016446 9.767267 34 H 6.985948 8.266518 8.714473 7.997215 6.665129 35 H 8.114365 8.972845 8.842769 7.825081 6.828467 36 H 6.256495 7.319967 7.303550 6.217661 4.927887 37 H 2.914790 4.248418 5.283672 5.309350 4.310938 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874065 40 H 3.872799 3.406317 2.153767 1.084275 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599623 9.713054 9.737732 8.653307 7.387261 43 H 8.470759 9.682911 9.934988 9.031888 7.721376 31 32 33 34 35 31 C 0.000000 32 H 15.054176 0.000000 33 H 13.448194 4.165531 0.000000 34 H 10.112837 5.561696 6.092763 0.000000 35 H 9.972571 8.003781 6.997629 4.185578 0.000000 36 H 8.622638 6.889621 4.865453 3.979351 5.083130 37 H 6.626404 9.743001 9.761305 4.968416 7.445110 38 H 4.587856 11.772494 11.255815 6.877737 8.490613 39 H 2.672165 14.060653 13.148287 9.052556 9.897685 40 H 2.673249 13.250262 11.202925 8.612487 7.985657 41 H 4.602988 10.766426 8.885860 6.258057 6.131405 42 H 11.045235 5.193493 2.568674 4.792612 6.215870 43 H 11.294525 4.798117 3.534783 4.763702 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605907 2.255502 0.000000 39 H 8.319490 4.703003 2.462461 0.000000 40 H 6.540987 6.331140 4.957396 4.298186 0.000000 41 H 4.124317 4.781612 4.293615 4.957497 2.485961 42 H 2.492205 7.489581 8.827449 10.680034 8.921691 43 H 3.227045 6.963875 8.499331 10.550170 9.473365 41 42 43 41 H 0.000000 42 H 6.571560 0.000000 43 H 7.097897 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256893 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7051663983 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000008 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1765. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1937 29. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2540 1762. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001510 -0.000000393 -0.000000036 2 9 -0.000000585 -0.000002001 0.000000420 3 9 -0.000001674 0.000001363 -0.000000044 4 8 0.000001088 0.000000725 -0.000000266 5 1 0.000001109 0.000000951 -0.000000272 6 7 -0.000000547 0.000002518 -0.000000402 7 7 0.000000589 0.000001861 -0.000000365 8 7 -0.000000125 0.000002162 -0.000000411 9 7 0.000000309 -0.000000199 -0.000000215 10 7 -0.000000206 -0.000002301 0.000000300 11 6 0.000000186 0.000001982 -0.000000399 12 6 -0.000000717 0.000002515 -0.000000246 13 6 0.000000005 0.000002000 -0.000000352 14 6 0.000000235 0.000001097 -0.000000170 15 6 -0.000000545 0.000000191 -0.000000024 16 6 -0.000000302 -0.000000572 0.000000081 17 6 -0.000000820 -0.000001046 0.000000248 18 6 -0.000001866 -0.000001222 0.000000436 19 6 -0.000002220 0.000000029 0.000000185 20 6 -0.000001367 0.000000426 0.000000102 21 6 -0.000000070 0.000000611 0.000000057 22 6 0.000000489 0.000000137 0.000000043 23 6 0.000001588 -0.000001100 -0.000000055 24 6 0.000000870 -0.000000724 -0.000000088 25 6 0.000000614 -0.000001033 0.000000162 26 6 0.000001216 -0.000001619 0.000000304 27 6 0.000001112 -0.000001627 0.000000314 28 6 0.000000169 -0.000001727 0.000000243 29 6 -0.000000593 -0.000001290 0.000000438 30 6 -0.000000255 -0.000000758 0.000000226 31 6 0.000000034 -0.000002038 0.000000281 32 1 0.000000595 0.000001876 -0.000000422 33 1 -0.000001359 0.000002860 -0.000000368 34 1 0.000000495 -0.000000746 0.000000078 35 1 -0.000002124 -0.000001626 0.000000485 36 1 -0.000000571 0.000001028 -0.000000146 37 1 0.000002141 -0.000001393 0.000000034 38 1 0.000001963 -0.000001723 0.000000076 39 1 0.000001599 -0.000002218 0.000000185 40 1 -0.000001158 -0.000001120 0.000000265 41 1 -0.000000749 -0.000000524 0.000000120 42 1 -0.000000620 0.000002256 -0.000000328 43 1 0.000000556 0.000002409 -0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002860 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 0.000000206 RMS 0.000000055 Search for a local minimum. Step number 120 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= 2.27D-12 DEPred=-6.76D-12 R=-3.37D-01 Trust test=-3.37D-01 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-4.79903055D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441035D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.86561 0.00000 0.00000 -0.00000 -0.00000 2.86561 R19 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.93679 -0.00000 0.00000 -0.00000 -0.00000 2.93679 R22 2.78272 0.00000 0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 0.00000 0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 0.00000 0.00000 0.00000 0.00000 2.78774 R25 2.97502 0.00000 0.00000 0.00000 0.00000 2.97502 R26 2.54363 -0.00000 0.00000 -0.00000 -0.00000 2.54363 R27 2.04636 -0.00000 0.00000 0.00000 0.00000 2.04636 R28 2.75239 -0.00000 0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 -0.00000 0.00000 0.00000 0.00000 2.53602 R30 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51117 0.00000 0.00000 0.00000 0.00000 2.51117 R32 2.79208 -0.00000 0.00000 -0.00000 -0.00000 2.79208 R33 2.05138 -0.00000 0.00000 0.00000 0.00000 2.05138 R34 2.58512 0.00000 0.00000 0.00000 0.00000 2.58512 R35 2.04095 0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 0.00000 0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61855 R40 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 -0.00000 -0.00000 2.64318 R44 2.71818 -0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 0.00000 0.00000 0.00000 0.00000 1.79382 A5 1.91075 -0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27656 -0.00000 0.00000 -0.00000 -0.00000 2.27655 A8 1.95004 0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 -0.00000 0.00000 -0.00000 -0.00000 2.00036 A10 2.15819 0.00000 0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 -0.00000 0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 0.00000 0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A18 1.95982 0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87436 -0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97810 -0.00000 0.00000 -0.00000 -0.00000 1.97809 A22 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A23 2.00006 0.00000 0.00000 -0.00000 -0.00000 2.00005 A24 2.11901 -0.00000 0.00000 0.00000 0.00000 2.11901 A25 2.10540 -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 0.000259 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.715663D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584624 5.330254 7.265211 2 9 0 -1.125409 7.963682 3.821213 3 9 0 3.877729 9.621050 3.833807 4 8 0 3.100382 5.639139 4.899510 5 1 0 3.273663 5.388918 3.970146 6 7 0 5.295551 7.402840 0.961019 7 7 0 4.412861 6.002101 2.487224 8 7 0 4.967164 7.072491 3.096489 9 7 0 2.037919 7.548854 8.475192 10 7 0 -0.336818 9.378622 15.477733 11 6 0 4.632015 6.248143 1.207800 12 6 0 5.484380 7.896139 2.171189 13 6 0 4.926708 7.188441 4.545413 14 6 0 3.519863 6.944313 5.056013 15 6 0 2.407646 8.020043 4.911260 16 6 0 1.048164 7.531984 4.566380 17 6 0 0.103991 8.391356 4.139984 18 6 0 0.340293 9.823169 4.264346 19 6 0 1.629405 10.191011 4.202202 20 6 0 2.656476 9.360463 4.347701 21 6 0 3.044777 7.597276 6.287414 22 6 0 2.261848 6.935259 7.351266 23 6 0 0.958166 5.544109 8.847036 24 6 0 1.299529 6.773124 9.341385 25 6 0 0.947520 7.316332 10.666804 26 6 0 0.338430 6.517498 11.643114 27 6 0 0.004403 7.043556 12.880767 28 6 0 0.282814 8.386624 13.160059 29 6 0 0.896310 9.193165 12.195947 30 6 0 1.224931 8.657239 10.959767 31 6 0 -0.060423 8.936584 14.444083 32 1 0 4.301006 5.570813 0.434166 33 1 0 5.970558 8.826975 2.424558 34 1 0 0.817720 6.479355 4.673695 35 1 0 -0.478018 10.458585 4.597204 36 1 0 3.667906 8.390599 6.688353 37 1 0 0.377284 4.763383 9.315538 38 1 0 0.129748 5.472114 11.442465 39 1 0 -0.466024 6.422476 13.634630 40 1 0 1.110216 10.232258 12.419956 41 1 0 1.700111 9.271591 10.204296 42 1 0 5.298550 8.173762 4.816168 43 1 0 5.571032 6.420310 4.982495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112763 0.000000 3 F 5.953469 5.270523 0.000000 4 O 2.826565 4.942018 4.194712 0.000000 5 H 3.703208 5.099356 4.277199 0.977934 0.000000 6 N 7.603251 7.051524 3.896613 4.841603 4.147139 7 N 5.592804 6.024928 3.898262 2.770102 1.967949 8 N 5.644042 6.199910 2.868041 2.964837 2.542762 9 N 2.567434 5.642539 5.405677 4.190625 5.146633 10 N 9.355573 11.768534 12.385564 11.734431 12.703459 11 C 6.842612 6.551407 4.340664 4.042958 3.195926 12 C 6.909481 6.812962 2.884605 4.268634 3.796008 13 C 4.692513 6.144394 2.743051 2.420988 2.510333 14 C 3.351252 4.913491 2.964250 1.379832 1.912845 15 C 3.667890 3.697817 2.425958 2.479663 2.925492 16 C 3.524074 2.337960 3.592673 2.811661 3.146597 17 C 4.618405 1.340129 3.980828 4.138833 4.369245 18 C 5.544352 2.408805 3.569267 5.052488 5.324829 19 C 5.745519 3.563025 2.348516 4.834207 5.081096 20 C 5.089530 4.065813 1.350353 3.788113 4.036910 21 C 2.868366 4.858688 3.287804 2.400765 3.209201 22 C 1.744156 4.999243 4.711376 2.897270 3.853170 23 C 1.714746 5.954369 7.090681 4.492336 5.400895 24 C 2.544337 6.145734 6.714999 4.925367 5.887567 25 C 3.990143 7.181797 7.783810 6.380397 7.346503 26 C 4.704103 8.088041 9.118330 7.340034 8.292390 27 C 6.080047 9.175981 10.173181 8.675133 9.634576 28 C 6.766487 9.453889 10.071057 9.150084 10.118593 29 C 6.301430 8.702594 8.888044 8.409936 9.369520 30 C 4.984772 7.547454 7.664566 7.025166 7.983360 31 C 8.200488 10.720359 11.338231 10.581243 11.550127 32 H 7.355255 6.829633 5.304823 4.624442 3.686689 33 H 7.409142 7.283451 2.645084 4.952332 4.634902 34 H 2.936755 2.589537 4.465346 2.442847 2.777713 35 H 6.137796 2.691805 4.500752 6.010274 6.337968 36 H 3.746804 5.601662 3.115521 3.330552 4.068682 37 H 2.445987 6.533575 8.117845 5.261512 6.111752 38 H 4.425634 8.115837 9.442071 7.187685 8.107199 39 H 6.779941 9.955564 11.187278 9.467586 10.414209 40 H 7.129243 9.169669 9.041828 9.034081 9.976861 41 H 4.917896 7.101967 6.741459 6.579986 7.511049 42 H 5.279829 6.503946 2.253532 3.356069 3.545600 43 H 4.721277 6.969426 3.798881 2.592533 2.714135 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624843 6.143113 0.000000 10 N 15.695932 14.237755 13.665492 7.617284 0.000000 11 C 1.354439 1.321170 2.087827 7.825354 15.431143 12 C 1.320421 2.198957 1.342420 7.192994 14.599597 13 C 3.609695 2.430552 1.454119 4.890619 12.329526 14 C 4.486902 2.878174 2.439435 3.775236 11.375944 15 C 4.932073 3.737503 3.277557 3.613908 11.001281 16 C 5.572756 4.240828 4.210733 4.032209 11.152841 17 C 6.167275 5.196779 5.145749 4.821195 11.389187 18 C 6.428418 5.860421 5.507999 5.077959 11.242604 19 C 5.632033 5.313732 4.699830 5.040468 11.474477 20 C 4.718753 4.221950 3.484197 4.549804 11.525526 21 C 5.785696 4.342543 3.762043 2.408834 9.953409 22 C 7.089235 5.399680 5.043877 1.299943 8.874827 23 C 9.190052 7.252026 7.174734 2.307193 7.768309 24 C 9.305658 7.567485 7.248440 1.377413 6.864475 25 C 10.635560 8.980051 8.574769 2.458903 5.389583 26 C 11.809490 10.034787 9.735399 3.740012 4.831800 27 C 13.046292 11.337763 10.970958 4.878484 3.509017 28 C 13.225428 11.689852 11.177903 5.072498 2.596077 29 C 12.197631 10.807790 10.191626 4.225050 3.510715 30 C 10.868230 9.433803 8.851376 2.839468 4.834405 31 C 14.588758 13.099158 12.550672 6.477384 1.157680 32 H 2.150120 2.100850 3.128381 8.584422 16.196226 33 H 2.150754 3.226493 2.129907 7.328670 14.507677 34 H 5.889632 4.234792 4.478535 4.133291 11.245708 35 H 7.476197 6.944995 6.585422 5.462167 10.934906 36 H 6.035500 4.889721 4.040664 2.560895 9.709130 37 H 10.047590 8.027837 8.066941 3.350035 7.731948 38 H 11.843730 9.940940 9.778400 4.093736 5.635768 39 H 13.956263 12.175586 11.874108 5.844507 3.486046 40 H 12.523174 11.289857 10.572947 4.860294 3.488926 41 H 10.092452 8.809187 8.125921 2.464090 5.654173 42 H 3.931476 3.305228 2.068794 4.940716 12.119325 43 H 4.148919 2.782559 2.084950 5.094647 12.401787 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617667 1.516418 0.000000 15 C 4.669375 4.121849 2.677887 1.554084 0.000000 16 C 5.076642 5.054658 3.893785 2.587352 1.485037 17 C 5.804658 5.750650 4.986980 3.821154 2.457552 18 C 6.367273 5.878468 5.296791 4.361676 2.818459 19 C 5.790364 4.924661 4.472743 3.852775 2.412783 20 C 4.842342 3.857266 3.148131 2.661752 1.475209 21 C 5.490169 4.794194 2.596801 1.472554 1.574315 22 C 6.620573 6.175857 3.877936 2.617417 2.674256 23 C 8.505924 8.401524 6.079236 4.784842 4.870480 24 C 8.805468 8.377700 6.027458 4.829451 4.733787 25 C 10.207315 9.648563 7.302172 6.183553 5.979420 26 C 11.287303 10.867329 8.478196 7.327591 7.201192 27 C 12.581956 12.060353 9.681332 8.578757 8.381059 28 C 12.897485 12.167668 9.859691 8.845016 8.525959 29 C 11.973638 11.100831 8.876581 7.932151 7.531734 30 C 10.607206 9.795983 7.550129 6.561641 6.195907 31 C 14.298457 13.507454 11.221014 10.243215 9.889698 32 H 1.080210 3.134448 4.462127 4.884481 5.443153 33 H 3.150011 1.080287 2.876186 4.058925 4.419182 34 H 5.158947 5.481563 4.171695 2.768380 2.226661 35 H 7.438300 6.928338 6.317245 5.342627 3.791065 36 H 5.962892 4.893756 2.760790 2.185908 2.209893 37 H 9.275918 9.324072 7.023691 5.725016 5.841735 38 H 11.208077 10.977456 8.574726 7.378822 7.371391 39 H 13.433037 12.999595 10.596325 9.473767 9.322413 40 H 12.409217 11.385429 9.264926 8.416926 7.934591 41 H 9.933490 8.985732 6.839108 5.935700 5.484816 42 H 4.143982 2.665994 1.087397 2.175499 2.896549 43 H 3.893548 3.176323 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359983 1.342006 0.000000 20 C 2.444959 2.738155 2.363419 1.328854 0.000000 21 C 2.636794 3.726961 4.044952 3.616468 2.649923 22 C 3.095916 4.133872 4.643433 4.573457 3.880560 23 C 4.720568 5.567115 6.300252 6.604449 6.139449 24 C 4.841459 5.576967 5.999936 6.180774 5.785543 25 C 6.105064 6.668328 6.902494 7.107730 6.857847 26 C 7.184224 7.737136 8.085400 8.398124 8.165711 27 C 8.393868 8.844646 9.059899 9.373612 9.231184 28 C 8.669918 9.021849 9.011141 9.236467 9.178250 29 C 7.809793 8.134446 7.975986 8.089072 8.044944 30 C 6.494062 6.916404 6.853513 6.941235 6.801710 31 C 10.038470 10.319824 10.226126 10.455871 10.464136 32 H 5.612697 6.269249 6.959890 6.533129 5.690491 33 H 5.522170 6.127728 6.006422 4.885306 3.868621 34 H 1.082889 2.109503 3.402440 3.828515 3.433377 35 H 3.300783 2.195728 1.088200 2.160754 3.330641 36 H 3.478942 4.381287 4.359022 3.684822 2.728054 37 H 5.538026 6.326392 7.149639 7.561293 7.141936 38 H 7.236511 7.864405 8.396511 8.771452 8.475806 39 H 9.260503 9.713378 10.000854 10.371276 10.228822 40 H 8.305058 8.541625 8.202080 8.234242 8.265122 41 H 5.936107 6.332322 6.118525 6.072517 5.934832 42 H 4.305816 5.242901 5.254461 4.231887 2.933987 43 H 4.676035 5.872255 6.281387 5.510305 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612735 2.216510 1.367987 0.000000 25 C 4.863792 3.586846 2.540166 1.475033 0.000000 26 C 6.097029 4.721655 3.024833 2.507392 1.400824 27 C 7.281675 5.973539 4.407833 3.778586 2.421881 28 C 7.448809 6.305958 5.209430 4.268415 2.793506 29 C 6.486411 5.516680 4.953245 3.764001 2.421446 30 C 5.125060 4.130580 3.771787 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320220 7.339357 9.052717 9.475915 10.908693 33 H 4.999400 6.450238 8.783479 8.595307 9.769727 34 H 2.968774 3.076156 4.279157 4.701677 6.052663 35 H 4.842931 5.244573 6.654004 6.264946 6.981831 36 H 1.085542 2.129428 4.483872 3.906918 4.937876 37 H 4.931126 3.482383 1.080023 2.211394 2.944255 38 H 6.291920 4.839892 2.725383 2.734146 2.161374 39 H 8.227239 6.869126 5.071578 4.655328 3.406622 40 H 6.949369 6.155329 5.896407 4.634549 3.406265 41 H 4.466925 3.730117 4.035686 2.673466 2.145541 42 H 2.752525 4.145138 6.480888 6.199318 7.341430 43 H 3.077341 4.102066 6.081195 6.113111 7.381808 26 27 28 29 30 26 C 0.000000 27 C 1.385675 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926389 13.249440 13.639025 12.769216 11.391951 33 H 11.047005 12.169958 12.157110 11.016448 9.767270 34 H 6.985984 8.266549 8.714480 7.997200 6.665110 35 H 8.114407 8.972879 8.842758 7.825021 6.828403 36 H 6.256482 7.319957 7.303549 6.217672 4.927900 37 H 2.914797 4.248422 5.283667 5.309341 4.310929 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149956 1.084136 2.154959 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083495 42 H 8.599604 9.713038 9.737733 8.653325 7.387282 43 H 8.470739 9.682897 9.934998 9.031923 7.721413 31 32 33 34 35 31 C 0.000000 32 H 15.054178 0.000000 33 H 13.448187 4.165531 0.000000 34 H 10.112843 5.561685 6.092756 0.000000 35 H 9.972558 8.003766 6.997619 4.185577 0.000000 36 H 8.622638 6.889620 4.865447 3.979354 5.083125 37 H 6.626400 9.743013 9.761305 4.968425 7.445101 38 H 4.587857 11.772501 11.255789 6.877796 8.490693 39 H 2.672165 14.060660 13.148266 9.052601 9.897746 40 H 2.673248 13.250260 11.202934 8.612456 7.985560 41 H 4.602989 10.766423 8.885872 6.258014 6.131287 42 H 11.045236 5.193494 2.568672 4.792614 6.215875 43 H 11.294537 4.798115 3.534784 4.763698 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557606 0.000000 38 H 6.605883 2.255525 0.000000 39 H 8.319473 4.703011 2.462462 0.000000 40 H 6.541006 6.331129 4.957396 4.298185 0.000000 41 H 4.124344 4.781600 4.293615 4.957498 2.485962 42 H 2.492207 7.489584 8.827413 10.680008 8.921723 43 H 3.227054 6.963884 8.499285 10.550141 9.473418 41 42 43 41 H 0.000000 42 H 6.571599 0.000000 43 H 7.097960 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256896 0.0636733 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7053234384 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000050 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2852 1709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2417 1994. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001554 -0.000000264 -0.000000177 2 9 -0.000000536 -0.000001895 0.000000393 3 9 -0.000001624 0.000001372 -0.000000161 4 8 0.000001043 0.000000870 -0.000000162 5 1 0.000001211 0.000000976 -0.000000314 6 7 -0.000000162 0.000002212 -0.000000136 7 7 0.000000329 0.000001665 -0.000000196 8 7 0.000000245 0.000001863 -0.000000396 9 7 0.000000075 -0.000000045 0.000000170 10 7 -0.000000182 -0.000002169 0.000000602 11 6 0.000000157 0.000002441 -0.000000523 12 6 -0.000001285 0.000003057 -0.000000697 13 6 0.000000170 0.000002069 -0.000000338 14 6 0.000000108 0.000000527 -0.000000159 15 6 -0.000000586 0.000000779 0.000000141 16 6 0.000000070 -0.000000728 0.000000201 17 6 -0.000001028 -0.000001385 0.000000333 18 6 -0.000001835 -0.000000626 0.000000266 19 6 -0.000001928 -0.000000617 0.000000449 20 6 -0.000001683 0.000000505 0.000000005 21 6 0.000000007 0.000000769 -0.000000532 22 6 0.000000536 -0.000000186 -0.000000158 23 6 0.000001556 -0.000001039 0.000000211 24 6 0.000000805 -0.000000755 0.000000083 25 6 0.000000613 -0.000001208 0.000000016 26 6 0.000001193 -0.000001589 0.000000288 27 6 0.000001054 -0.000002214 0.000000020 28 6 0.000000216 -0.000001354 0.000000571 29 6 -0.000000375 -0.000001245 0.000000023 30 6 -0.000000187 -0.000000653 0.000000285 31 6 -0.000000072 -0.000002232 -0.000000039 32 1 0.000000612 0.000001841 -0.000000248 33 1 -0.000001297 0.000002782 -0.000000361 34 1 0.000000445 -0.000000699 0.000000115 35 1 -0.000002259 -0.000001652 0.000000443 36 1 -0.000000580 0.000000913 -0.000000077 37 1 0.000002241 -0.000001314 -0.000000030 38 1 0.000001920 -0.000001576 0.000000096 39 1 0.000001561 -0.000002222 0.000000232 40 1 -0.000001131 -0.000001069 0.000000295 41 1 -0.000000800 -0.000000582 0.000000248 42 1 -0.000000648 0.000002185 -0.000000344 43 1 0.000000477 0.000002492 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003057 RMS 0.000001103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000084 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= -2.59D-11 DEPred=-2.72D-11 R= 9.54D-01 Trust test= 9.54D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-6.35358647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441051D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 0.00000 0.00000 0.00000 0.00000 2.86561 R19 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 0.00000 0.00000 2.93679 R22 2.78272 -0.00000 0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 -0.00000 0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 -0.00000 0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 -0.00000 0.00000 -0.00000 -0.00000 2.51117 R32 2.79208 0.00000 0.00000 0.00000 0.00000 2.79208 R33 2.05138 -0.00000 0.00000 -0.00000 -0.00000 2.05138 R34 2.58512 -0.00000 0.00000 0.00000 0.00000 2.58512 R35 2.04095 -0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 -0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 -0.00000 0.00000 -0.00000 -0.00000 2.71818 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 -0.00000 0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 0.00000 0.00000 0.00000 0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A7 2.27655 0.00000 0.00000 0.00000 0.00000 2.27656 A8 1.95004 -0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 -0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87436 -0.00000 0.00000 -0.00000 -0.00000 1.87436 A20 1.91286 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97809 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 -0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A26 2.03679 -0.00000 0.00000 -0.00000 -0.00000 2.03678 A27 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 1.94370 0.00000 0.00000 -0.00000 -0.00000 1.94370 A29 2.07743 -0.00000 0.00000 -0.00000 -0.00000 2.07743 A30 2.10560 0.00000 0.00000 0.00000 0.00000 2.10561 A31 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A32 2.08434 0.00000 0.00000 0.00000 0.00000 2.08434 A33 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11192 0.00000 0.00000 0.00000 0.00000 2.11192 A35 2.07472 -0.00000 0.00000 -0.00000 -0.00000 2.07472 A36 2.07919 -0.00000 0.00000 0.00000 0.00000 2.07919 A37 2.00572 -0.00000 0.00000 -0.00000 -0.00000 2.00572 A38 2.06932 0.00000 0.00000 0.00000 0.00000 2.06932 A39 2.18519 0.00000 0.00000 0.00000 0.00000 2.18519 A40 2.17250 0.00000 0.00000 0.00000 0.00000 2.17251 A41 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A42 2.13735 -0.00000 0.00000 -0.00000 -0.00000 2.13735 A43 2.07073 -0.00000 0.00000 -0.00000 -0.00000 2.07072 A44 2.18266 -0.00000 0.00000 -0.00000 -0.00000 2.18266 A45 2.03501 0.00000 0.00000 0.00000 0.00000 2.03501 A46 2.13563 -0.00000 0.00000 0.00000 0.00000 2.13563 A47 1.93790 0.00000 0.00000 0.00000 0.00000 1.93790 A48 1.94516 0.00000 0.00000 -0.00000 -0.00000 1.94516 A49 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A50 2.19265 -0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A52 1.93290 -0.00000 0.00000 -0.00000 -0.00000 1.93290 A53 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A54 2.24836 0.00000 0.00000 0.00000 0.00000 2.24836 A55 1.99598 0.00000 0.00000 -0.00000 -0.00000 1.99598 A56 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 A57 2.20933 -0.00000 0.00000 0.00000 0.00000 2.20933 A58 2.11767 -0.00000 0.00000 0.00000 0.00000 2.11767 A59 2.08675 0.00000 0.00000 0.00000 0.00000 2.08675 A60 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A61 2.10694 0.00000 0.00000 0.00000 0.00000 2.10694 A62 2.09937 -0.00000 0.00000 0.00000 0.00000 2.09937 A63 2.07683 -0.00000 0.00000 -0.00000 -0.00000 2.07683 A64 2.08809 -0.00000 0.00000 0.00000 0.00000 2.08809 A65 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A66 2.09121 0.00000 0.00000 -0.00000 -0.00000 2.09121 A67 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08921 -0.00000 0.00000 0.00000 0.00000 2.08921 A71 2.09062 0.00000 0.00000 -0.00000 -0.00000 2.09062 A72 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A73 2.10550 -0.00000 0.00000 0.00000 0.00000 2.10550 A74 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A75 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A76 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 A77 3.14170 0.00000 0.00000 0.00000 0.00000 3.14170 D1 0.01074 -0.00000 0.00000 -0.00000 -0.00000 0.01073 D2 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D3 -0.01208 0.00000 0.00000 0.00000 0.00000 -0.01207 D4 3.12481 0.00000 0.00000 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2.27574 -0.00000 0.00000 -0.00000 -0.00000 2.27573 D24 0.12577 -0.00000 0.00000 -0.00000 -0.00000 0.12576 D25 -1.95252 -0.00000 0.00000 -0.00000 -0.00000 -1.95252 D26 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D27 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D28 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D29 -3.13754 -0.00000 0.00000 -0.00000 -0.00000 -3.13754 D30 1.19230 0.00000 0.00000 -0.00000 -0.00000 1.19229 D31 -1.31898 -0.00000 0.00000 -0.00001 -0.00001 -1.31898 D32 -2.62185 0.00000 0.00000 -0.00000 -0.00000 -2.62186 D33 -2.98396 -0.00000 0.00000 -0.00000 -0.00000 -2.98396 D34 0.78795 -0.00000 0.00000 -0.00001 -0.00001 0.78795 D35 -0.51492 0.00000 0.00000 -0.00000 -0.00000 -0.51493 D36 -0.87997 -0.00000 0.00000 -0.00000 -0.00000 -0.87997 D37 2.89194 -0.00000 0.00000 -0.00001 -0.00001 2.89194 D38 1.58907 0.00000 0.00000 -0.00000 -0.00000 1.58906 D39 -0.04480 0.00000 0.00000 0.00000 0.00000 -0.04480 D40 -2.56289 0.00000 0.00000 0.00001 0.00001 -2.56289 D41 2.45533 0.00000 0.00000 0.00000 0.00000 2.45534 D42 -0.06276 0.00000 0.00000 0.00001 0.00001 -0.06275 D43 0.07343 0.00000 0.00000 0.00000 0.00000 0.07343 D44 2.66201 -0.00000 0.00000 -0.00000 -0.00000 2.66200 D45 -2.38777 -0.00000 0.00000 0.00000 0.00000 -2.38777 D46 0.20081 -0.00000 0.00000 -0.00000 -0.00000 0.20081 D47 -2.88887 -0.00000 0.00000 0.00000 0.00000 -2.88887 D48 0.26727 -0.00000 0.00000 0.00000 0.00000 0.26727 D49 -0.30135 0.00000 0.00000 0.00000 0.00000 -0.30135 D50 2.85479 -0.00000 0.00000 0.00000 0.00000 2.85479 D51 2.27230 0.00000 0.00000 0.00000 0.00000 2.27230 D52 -0.85475 0.00000 0.00000 0.00001 0.00001 -0.85474 D53 0.09959 0.00000 0.00000 0.00000 0.00000 0.09959 D54 3.08419 -0.00000 0.00000 -0.00000 -0.00000 3.08419 D55 -2.44747 0.00000 0.00000 0.00000 0.00000 -2.44746 D56 0.53713 0.00000 0.00000 0.00000 0.00000 0.53713 D57 1.27250 0.00000 0.00000 0.00000 0.00000 1.27250 D58 -2.02609 -0.00000 0.00000 -0.00000 -0.00000 -2.02609 D59 -0.19294 0.00000 0.00000 0.00000 0.00000 -0.19294 D60 -2.54970 0.00000 0.00000 -0.00000 -0.00000 -2.54970 D61 2.32718 0.00000 0.00000 0.00000 0.00000 2.32719 D62 -0.02958 0.00000 0.00000 0.00000 0.00000 -0.02958 D63 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D64 -0.20526 -0.00000 0.00000 0.00000 0.00000 -0.20526 D65 -0.01857 -0.00000 0.00000 -0.00000 -0.00000 -0.01857 D66 2.92167 0.00000 0.00000 0.00000 0.00000 2.92167 D67 -2.82308 -0.00000 0.00000 -0.00000 -0.00000 -2.82308 D68 0.53505 -0.00000 0.00000 -0.00000 -0.00000 0.53505 D69 0.51554 -0.00000 0.00000 -0.00000 -0.00000 0.51554 D70 -2.40952 -0.00000 0.00000 -0.00000 -0.00000 -2.40952 D71 -0.28160 0.00000 0.00000 0.00000 0.00000 -0.28159 D72 2.62696 0.00000 0.00000 0.00000 0.00000 2.62697 D73 2.72279 -0.00000 0.00000 -0.00001 -0.00001 2.72278 D74 -0.25484 -0.00000 0.00000 -0.00000 -0.00000 -0.25484 D75 -0.14203 -0.00000 0.00000 0.00000 0.00000 -0.14203 D76 2.98686 -0.00000 0.00000 -0.00000 -0.00000 2.98686 D77 1.17457 -0.00000 0.00000 0.00000 0.00000 1.17457 D78 -1.97973 -0.00000 0.00000 0.00000 0.00000 -1.97973 D79 -2.75468 0.00000 0.00000 0.00000 0.00000 -2.75468 D80 0.37421 0.00000 0.00000 0.00000 0.00000 0.37421 D81 0.01156 -0.00000 0.00000 -0.00000 -0.00000 0.01156 D82 -3.13830 -0.00000 0.00000 0.00000 0.00000 -3.13829 D83 -3.12483 -0.00000 0.00000 -0.00001 -0.00001 -3.12484 D84 0.00850 0.00000 0.00000 -0.00000 -0.00000 0.00850 D85 -3.00775 -0.00000 0.00000 -0.00004 -0.00004 -3.00779 D86 0.13455 -0.00000 0.00000 -0.00004 -0.00004 0.13451 D87 0.14245 -0.00000 0.00000 -0.00004 -0.00004 0.14241 D88 -2.99843 -0.00000 0.00000 -0.00004 -0.00004 -2.99847 D89 -3.13342 -0.00000 0.00000 -0.00000 -0.00000 -3.13342 D90 0.01829 -0.00000 0.00000 -0.00001 -0.00001 0.01829 D91 0.00747 -0.00000 0.00000 -0.00000 -0.00000 0.00747 D92 -3.12401 -0.00000 0.00000 -0.00001 -0.00001 -3.12402 D93 3.13492 0.00000 0.00000 0.00000 0.00000 3.13493 D94 -0.00541 0.00000 0.00000 0.00000 0.00000 -0.00541 D95 -0.00597 0.00000 0.00000 0.00000 0.00000 -0.00597 D96 3.13687 0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12777 0.00000 0.00000 0.00000 0.00000 3.12777 D100 -0.00893 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13537 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00283 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.249619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584636 5.330256 7.265213 2 9 0 -1.125414 7.963663 3.821211 3 9 0 3.877715 9.621052 3.833790 4 8 0 3.100388 5.639144 4.899514 5 1 0 3.273675 5.388920 3.970151 6 7 0 5.295553 7.402834 0.961020 7 7 0 4.412869 6.002100 2.487232 8 7 0 4.967166 7.072496 3.096492 9 7 0 2.037916 7.548860 8.475191 10 7 0 -0.336808 9.378614 15.477740 11 6 0 4.632022 6.248136 1.207807 12 6 0 5.484376 7.896143 2.171186 13 6 0 4.926707 7.188454 4.545415 14 6 0 3.519862 6.944320 5.056014 15 6 0 2.407640 8.020046 4.911259 16 6 0 1.048161 7.531979 4.566382 17 6 0 0.103984 8.391344 4.139979 18 6 0 0.340279 9.823160 4.264331 19 6 0 1.629390 10.191005 4.202187 20 6 0 2.656464 9.360464 4.347691 21 6 0 3.044774 7.597286 6.287412 22 6 0 2.261848 6.935266 7.351266 23 6 0 0.958177 5.544108 8.847039 24 6 0 1.299531 6.773126 9.341386 25 6 0 0.947521 7.316332 10.666805 26 6 0 0.338392 6.517509 11.643100 27 6 0 0.004367 7.043564 12.880753 28 6 0 0.282818 8.386621 13.160063 29 6 0 0.896351 9.193152 12.195966 30 6 0 1.224970 8.657228 10.959785 31 6 0 -0.060417 8.936578 14.444088 32 1 0 4.301017 5.570799 0.434177 33 1 0 5.970551 8.826982 2.424550 34 1 0 0.817721 6.479351 4.673705 35 1 0 -0.478036 10.458574 4.597182 36 1 0 3.667900 8.390610 6.688351 37 1 0 0.377306 4.763376 9.315543 38 1 0 0.129675 5.472135 11.442435 39 1 0 -0.466090 6.422492 13.634604 40 1 0 1.110287 10.232236 12.419989 41 1 0 1.700179 9.271573 10.204327 42 1 0 5.298542 8.173779 4.816164 43 1 0 5.571035 6.420331 4.982503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112764 0.000000 3 F 5.953470 5.270521 0.000000 4 O 2.826562 4.942017 4.194710 0.000000 5 H 3.703205 5.099360 4.277195 0.977934 0.000000 6 N 7.603246 7.051528 3.896610 4.841600 4.147133 7 N 5.592797 6.024931 3.898258 2.770098 1.967943 8 N 5.644037 6.199914 2.868039 2.964836 2.542759 9 N 2.567434 5.642540 5.405686 4.190624 5.146633 10 N 9.355573 11.768546 12.385578 11.734429 12.703458 11 C 6.842604 6.551410 4.340659 4.042953 3.195920 12 C 6.909477 6.812963 2.884601 4.268632 3.796004 13 C 4.692510 6.144395 2.743050 2.420989 2.510332 14 C 3.351249 4.913491 2.964250 1.379832 1.912845 15 C 3.667890 3.697818 2.425959 2.479664 2.925496 16 C 3.524072 2.337960 3.592672 2.811662 3.146603 17 C 4.618406 1.340128 3.980826 4.138833 4.369248 18 C 5.544358 2.408805 3.569267 5.052490 5.324832 19 C 5.745521 3.563024 2.348516 4.834205 5.081096 20 C 5.089531 4.065813 1.350353 3.788113 4.036910 21 C 2.868366 4.858688 3.287808 2.400765 3.209201 22 C 1.744156 4.999244 4.711380 2.897269 3.853170 23 C 1.714746 5.954372 7.090686 4.492332 5.400893 24 C 2.544337 6.145736 6.715007 4.925365 5.887566 25 C 3.990143 7.181801 7.783820 6.380395 7.346502 26 C 4.704103 8.088018 9.118338 7.340033 8.292390 27 C 6.080046 9.175963 10.173190 8.675132 9.634576 28 C 6.766487 9.453897 10.071070 9.150082 10.118592 29 C 6.301430 8.702626 8.888060 8.409932 9.369519 30 C 4.984773 7.547489 7.664581 7.025162 7.983358 31 C 8.200488 10.720369 11.338246 10.581241 11.550126 32 H 7.355246 6.829637 5.304818 4.624436 3.686682 33 H 7.409140 7.283453 2.645083 4.952332 4.634899 34 H 2.936749 2.589537 4.465345 2.442848 2.777722 35 H 6.137805 2.691804 4.500753 6.010277 6.337973 36 H 3.746803 5.601664 3.115530 3.330551 4.068681 37 H 2.445986 6.533581 8.117849 5.261507 6.111748 38 H 4.425633 8.115789 9.442076 7.187687 8.107200 39 H 6.779940 9.955531 11.187286 9.467586 10.414209 40 H 7.129244 9.169720 9.041847 9.034076 9.976859 41 H 4.917898 7.102026 6.741478 6.579982 7.511047 42 H 5.279827 6.503944 2.253532 3.356070 3.545598 43 H 4.721272 6.969426 3.798880 2.592534 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624841 6.143113 0.000000 10 N 15.695935 14.237751 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825352 15.431142 12 C 1.320421 2.198957 1.342420 7.192995 14.599599 13 C 3.609695 2.430551 1.454119 4.890618 12.329523 14 C 4.486902 2.878172 2.439435 3.775236 11.375943 15 C 4.932077 3.737506 3.277561 3.613908 11.001283 16 C 5.572761 4.240831 4.210737 4.032207 11.152844 17 C 6.167279 5.196782 5.145753 4.821196 11.389197 18 C 6.428421 5.860423 5.508002 5.077968 11.242625 19 C 5.632035 5.313732 4.699831 5.040475 11.474494 20 C 4.718755 4.221951 3.484199 4.549809 11.525537 21 C 5.785696 4.342541 3.762044 2.408835 9.953409 22 C 7.089234 5.399677 5.043876 1.299943 8.874827 23 C 9.190049 7.252019 7.174731 2.307193 7.768309 24 C 9.305657 7.567481 7.248439 1.377413 6.864475 25 C 10.635560 8.980047 8.574769 2.458903 5.389583 26 C 11.809491 10.034785 9.735403 3.740015 4.831800 27 C 13.046294 11.337760 10.970961 4.878485 3.509017 28 C 13.225430 11.689849 11.177903 5.072498 2.596077 29 C 12.197633 10.807785 10.191622 4.225048 3.510715 30 C 10.868232 9.433798 8.851372 2.839466 4.834405 31 C 14.588761 13.099155 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584419 16.196223 33 H 2.150753 3.226493 2.129907 7.328674 14.507682 34 H 5.889638 4.234798 4.478540 4.133283 11.245704 35 H 7.476199 6.944998 6.585425 5.462180 10.934936 36 H 6.035502 4.889719 4.040665 2.560896 9.709130 37 H 10.047584 8.027828 8.066936 3.350035 7.731951 38 H 11.843732 9.940939 9.778408 4.093741 5.635767 39 H 13.956265 12.175584 11.874114 5.844509 3.486047 40 H 12.523176 11.289851 10.572941 4.860291 3.488925 41 H 10.092454 8.809182 8.125913 2.464085 5.654172 42 H 3.931476 3.305228 2.068794 4.940717 12.119323 43 H 4.148919 2.782560 2.084950 5.094642 12.401776 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065743 3.617667 1.516418 0.000000 15 C 4.669378 4.121851 2.677888 1.554085 0.000000 16 C 5.076646 5.054660 3.893786 2.587352 1.485036 17 C 5.804662 5.750651 4.986981 3.821155 2.457553 18 C 6.367275 5.878468 5.296792 4.361678 2.818460 19 C 5.790364 4.924660 4.472741 3.852774 2.412782 20 C 4.842342 3.857265 3.148130 2.661753 1.475208 21 C 5.490168 4.794194 2.596800 1.472554 1.574314 22 C 6.620570 6.175856 3.877934 2.617416 2.674255 23 C 8.505918 8.401521 6.079233 4.784840 4.870481 24 C 8.805464 8.377700 6.027457 4.829450 4.733787 25 C 10.207312 9.648564 7.302171 6.183552 5.979421 26 C 11.287300 10.867333 8.478203 7.327593 7.201187 27 C 12.581953 12.060357 9.681337 8.578759 8.381055 28 C 12.897484 12.167670 9.859689 8.845015 8.525961 29 C 11.973637 11.100830 8.876571 7.932148 7.531742 30 C 10.607205 9.795982 7.550119 6.561638 6.195916 31 C 14.298456 13.507456 11.221011 10.243214 9.889701 32 H 1.080210 3.134448 4.462126 4.884479 5.443155 33 H 3.150011 1.080287 2.876187 4.058927 4.419185 34 H 5.158953 5.481567 4.171697 2.768380 2.226661 35 H 7.438302 6.928338 6.317247 5.342630 3.791067 36 H 5.962892 4.893757 2.760788 2.185908 2.209894 37 H 9.275909 9.324067 7.023686 5.725012 5.841736 38 H 11.208074 10.977464 8.574740 7.378827 7.371381 39 H 13.433034 12.999601 10.596334 9.473770 9.322406 40 H 12.409217 11.385427 9.264911 8.416922 7.934604 41 H 9.933490 8.985728 6.839090 5.935695 5.484833 42 H 4.143982 2.665994 1.087397 2.175500 2.896548 43 H 3.893549 3.176324 1.093718 2.118319 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726961 4.044956 3.616470 2.649924 22 C 3.095914 4.133873 4.643440 4.573460 3.880563 23 C 4.720567 5.567118 6.300262 6.604455 6.139453 24 C 4.841457 5.576969 5.999946 6.180782 5.785548 25 C 6.105063 6.668332 6.902507 7.107740 6.857854 26 C 7.184209 7.737119 8.085392 8.398120 8.165711 27 C 8.393856 8.844634 9.059896 9.373611 9.231186 28 C 8.669920 9.021857 9.011159 9.236482 9.178260 29 C 7.809808 8.134474 7.976024 8.089101 8.044962 30 C 6.494078 6.916433 6.853552 6.941265 6.801728 31 C 10.038472 10.319834 10.226145 10.455887 10.464146 32 H 5.612701 6.269252 6.959892 6.533130 5.690492 33 H 5.522173 6.127731 6.006424 4.885307 3.868623 34 H 1.082889 2.109503 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381289 4.359029 3.684828 2.728059 37 H 5.538026 6.326398 7.149652 7.561301 7.141941 38 H 7.236483 7.864369 8.396485 8.771435 8.475799 39 H 9.260484 9.713354 10.000839 10.371268 10.228820 40 H 8.305082 8.541668 8.202135 8.234284 8.265146 41 H 5.936138 6.332373 6.118588 6.072565 5.934860 42 H 4.305814 5.242899 5.254460 4.231884 2.933984 43 H 4.676036 5.872255 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097033 4.721656 3.024830 2.507392 1.400824 27 C 7.281677 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486410 5.516679 4.953247 3.764001 2.421446 30 C 5.125059 4.130579 3.771789 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320218 7.339352 9.052708 9.475910 10.908689 33 H 4.999402 6.450240 8.783479 8.595310 9.769732 34 H 2.968770 3.076150 4.279150 4.701669 6.052656 35 H 4.842937 5.244583 6.654019 6.264962 6.981850 36 H 1.085542 2.129428 4.483872 3.906919 4.937878 37 H 4.931126 3.482382 1.080023 2.211394 2.944255 38 H 6.291926 4.839895 2.725377 2.734146 2.161375 39 H 8.227243 6.869128 5.071575 4.655328 3.406622 40 H 6.949367 6.155327 5.896410 4.634549 3.406265 41 H 4.466922 3.730115 4.035690 2.673466 2.145541 42 H 2.752524 4.145138 6.480886 6.199318 7.341430 43 H 3.077337 4.102062 6.081189 6.113106 7.381802 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926382 13.249433 13.639022 12.769215 11.391950 33 H 11.047014 12.169967 12.157115 11.016449 9.767271 34 H 6.985963 8.266530 8.714475 7.997207 6.665119 35 H 8.114401 8.972879 8.842784 7.825073 6.828455 36 H 6.256490 7.319963 7.303551 6.217667 4.927894 37 H 2.914793 4.248419 5.283669 5.309346 4.310934 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599614 9.713046 9.737732 8.653316 7.387272 43 H 8.470746 9.682901 9.934990 9.031902 7.721392 31 32 33 34 35 31 C 0.000000 32 H 15.054175 0.000000 33 H 13.448192 4.165531 0.000000 34 H 10.112838 5.561691 6.092760 0.000000 35 H 9.972585 8.003767 6.997620 4.185578 0.000000 36 H 8.622639 6.889619 4.865451 3.979351 5.083134 37 H 6.626401 9.743002 9.761304 4.968420 7.445120 38 H 4.587856 11.772492 11.255802 6.877762 8.490665 39 H 2.672164 14.060652 13.148278 9.052575 9.897732 40 H 2.673248 13.250261 11.202932 8.612471 7.985632 41 H 4.602988 10.766425 8.885868 6.258036 6.131367 42 H 11.045236 5.193493 2.568674 4.792613 6.215874 43 H 11.294527 4.798116 3.534785 4.763700 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605896 2.255512 0.000000 39 H 8.319482 4.703006 2.462461 0.000000 40 H 6.540997 6.331135 4.957396 4.298186 0.000000 41 H 4.124331 4.781607 4.293615 4.957497 2.485961 42 H 2.492206 7.489581 8.827431 10.680021 8.921708 43 H 3.227048 6.963875 8.499306 10.550153 9.473388 41 42 43 41 H 0.000000 42 H 6.571580 0.000000 43 H 7.097926 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256894 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7052109469 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000024 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1964. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2230 2146. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 469. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2871 1859. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001529 -0.000000501 -0.000000041 2 9 -0.000000621 -0.000001998 0.000000418 3 9 -0.000001694 0.000001391 -0.000000050 4 8 0.000001160 0.000000758 -0.000000310 5 1 0.000001100 0.000000953 -0.000000225 6 7 -0.000000676 0.000002635 -0.000000330 7 7 0.000000613 0.000001834 -0.000000389 8 7 -0.000000086 0.000002347 -0.000000408 9 7 0.000000228 -0.000000235 0.000000080 10 7 -0.000000250 -0.000002256 0.000000442 11 6 0.000000268 0.000001930 -0.000000454 12 6 -0.000000637 0.000002342 -0.000000284 13 6 -0.000000073 0.000001974 -0.000000357 14 6 0.000000155 0.000001089 -0.000000287 15 6 -0.000000475 0.000000222 -0.000000019 16 6 -0.000000293 -0.000000514 0.000000111 17 6 -0.000000764 -0.000001251 0.000000260 18 6 -0.000001802 -0.000001040 0.000000422 19 6 -0.000002020 -0.000000165 0.000000226 20 6 -0.000001570 0.000000511 0.000000056 21 6 -0.000000086 0.000000630 -0.000000094 22 6 0.000000417 0.000000039 -0.000000017 23 6 0.000001611 -0.000000848 -0.000000076 24 6 0.000000844 -0.000000745 0.000000068 25 6 0.000000658 -0.000001022 0.000000083 26 6 0.000001305 -0.000001511 0.000000140 27 6 0.000001127 -0.000001549 0.000000380 28 6 0.000000121 -0.000001758 0.000000360 29 6 -0.000000616 -0.000001298 0.000000437 30 6 -0.000000305 -0.000000981 0.000000180 31 6 0.000000103 -0.000002116 0.000000036 32 1 0.000000590 0.000001869 -0.000000407 33 1 -0.000001388 0.000002822 -0.000000353 34 1 0.000000487 -0.000000742 0.000000067 35 1 -0.000002187 -0.000001615 0.000000517 36 1 -0.000000527 0.000001064 -0.000000078 37 1 0.000002146 -0.000001370 0.000000013 38 1 0.000001990 -0.000001734 0.000000100 39 1 0.000001639 -0.000002224 0.000000184 40 1 -0.000001183 -0.000001096 0.000000255 41 1 -0.000000783 -0.000000506 0.000000119 42 1 -0.000000645 0.000002269 -0.000000307 43 1 0.000000595 0.000002396 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002822 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000070 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= 1.77D-11 DEPred=-1.25D-11 R=-1.42D+00 Trust test=-1.42D+00 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.14927756D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22613 0.77387 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29598 0.00000 0.00000 -0.00000 0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 0.00000 2.53248 R4 2.55180 0.00000 -0.00000 0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 0.00000 -0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 -0.00000 2.53681 R12 2.74789 0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 0.00000 -0.00000 0.00000 -0.00000 2.45654 R14 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 -0.00000 0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 -0.00000 0.00000 2.04130 R17 2.04145 -0.00000 0.00000 -0.00000 0.00000 2.04145 R18 2.86561 0.00000 -0.00000 0.00000 -0.00000 2.86561 R19 2.05488 0.00000 0.00000 -0.00000 0.00000 2.05488 R20 2.06683 0.00000 0.00000 -0.00000 0.00000 2.06683 R21 2.93679 -0.00000 -0.00000 0.00000 -0.00000 2.93679 R22 2.78272 0.00000 0.00000 -0.00000 0.00000 2.78272 R23 2.80631 -0.00000 0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 0.00000 0.00000 -0.00000 0.00000 2.78774 R25 2.97502 0.00000 0.00000 -0.00000 0.00000 2.97502 R26 2.54363 -0.00000 -0.00000 0.00000 -0.00000 2.54363 R27 2.04636 -0.00000 0.00000 -0.00000 0.00000 2.04636 R28 2.75239 0.00000 -0.00000 0.00000 -0.00000 2.75239 R29 2.53602 -0.00000 0.00000 -0.00000 0.00000 2.53602 R30 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51117 -0.00000 0.00000 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D91 0.00747 -0.00000 0.00000 -0.00000 0.00000 0.00747 D92 -3.12402 0.00000 0.00000 -0.00000 0.00000 -3.12401 D93 3.13493 -0.00000 -0.00000 0.00000 -0.00000 3.13492 D94 -0.00541 0.00000 -0.00000 0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14053 D99 3.12777 -0.00000 -0.00000 0.00000 -0.00000 3.12777 D100 -0.00892 -0.00000 -0.00000 0.00000 -0.00000 -0.00893 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 -0.00000 0.00000 -0.00000 3.13537 D104 -0.00335 -0.00000 -0.00000 0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 -0.00000 0.00000 0.00283 D106 -3.14003 -0.00000 0.00000 -0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.655887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584623 5.330258 7.265209 2 9 0 -1.125411 7.963679 3.821207 3 9 0 3.877725 9.621050 3.833799 4 8 0 3.100382 5.639142 4.899512 5 1 0 3.273668 5.388919 3.970149 6 7 0 5.295554 7.402832 0.961021 7 7 0 4.412867 6.002097 2.487231 8 7 0 4.967166 7.072491 3.096492 9 7 0 2.037916 7.548858 8.475192 10 7 0 -0.336808 9.378613 15.477740 11 6 0 4.632021 6.248135 1.207806 12 6 0 5.484378 7.896138 2.171189 13 6 0 4.926706 7.188446 4.545416 14 6 0 3.519861 6.944317 5.056014 15 6 0 2.407643 8.020047 4.911258 16 6 0 1.048162 7.531986 4.566379 17 6 0 0.103989 8.391355 4.139978 18 6 0 0.340289 9.823169 4.264335 19 6 0 1.629402 10.191011 4.202193 20 6 0 2.656472 9.360465 4.347695 21 6 0 3.044773 7.597282 6.287413 22 6 0 2.261845 6.935264 7.351265 23 6 0 0.958166 5.544111 8.847035 24 6 0 1.299528 6.773127 9.341385 25 6 0 0.947519 7.316332 10.666805 26 6 0 0.338423 6.517499 11.643111 27 6 0 0.004398 7.043554 12.880765 28 6 0 0.282817 8.386620 13.160062 29 6 0 0.896319 9.193160 12.195954 30 6 0 1.224939 8.657237 10.959773 31 6 0 -0.060417 8.936577 14.444088 32 1 0 4.301015 5.570801 0.434174 33 1 0 5.970554 8.826976 2.424555 34 1 0 0.817718 6.479357 4.673698 35 1 0 -0.478024 10.458585 4.597188 36 1 0 3.667902 8.390605 6.688352 37 1 0 0.377287 4.763384 9.315537 38 1 0 0.129733 5.472117 11.442457 39 1 0 -0.466034 6.422475 13.634625 40 1 0 1.110232 10.232251 12.419967 41 1 0 1.700124 9.271588 10.204305 42 1 0 5.298546 8.173768 4.816167 43 1 0 5.571031 6.420318 4.982502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112763 0.000000 3 F 5.953469 5.270522 0.000000 4 O 2.826563 4.942017 4.194711 0.000000 5 H 3.703206 5.099359 4.277197 0.977934 0.000000 6 N 7.603247 7.051525 3.896612 4.841601 4.147135 7 N 5.592800 6.024933 3.898262 2.770100 1.967946 8 N 5.644039 6.199913 2.868041 2.964836 2.542760 9 N 2.567434 5.642542 5.405682 4.190624 5.146633 10 N 9.355573 11.768547 12.385573 11.734429 12.703458 11 C 6.842607 6.551410 4.340663 4.042955 3.195922 12 C 6.909478 6.812961 2.884602 4.268632 3.796005 13 C 4.692511 6.144395 2.743050 2.420989 2.510332 14 C 3.351250 4.913491 2.964250 1.379832 1.912845 15 C 3.667889 3.697818 2.425958 2.479663 2.925495 16 C 3.524072 2.337960 3.592672 2.811661 3.146602 17 C 4.618405 1.340128 3.980827 4.138833 4.369248 18 C 5.544355 2.408805 3.569267 5.052489 5.324832 19 C 5.745520 3.563025 2.348516 4.834206 5.081097 20 C 5.089530 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858688 3.287806 2.400765 3.209201 22 C 1.744156 4.999244 4.711378 2.897269 3.853170 23 C 1.714746 5.954372 7.090684 4.492333 5.400894 24 C 2.544337 6.145738 6.715003 4.925366 5.887566 25 C 3.990143 7.181804 7.783817 6.380395 7.346502 26 C 4.704103 8.088043 9.118336 7.340031 8.292388 27 C 6.080046 9.175984 10.173188 8.675131 9.634574 28 C 6.766486 9.453899 10.071066 9.150082 10.118592 29 C 6.301430 8.702609 8.888054 8.409934 9.369520 30 C 4.984773 7.547468 7.664575 7.025165 7.983360 31 C 8.200488 10.720371 11.338241 10.581241 11.550126 32 H 7.355249 6.829638 5.304823 4.624439 3.686684 33 H 7.409140 7.283449 2.645081 4.952331 4.634899 34 H 2.936751 2.589537 4.465345 2.442848 2.777719 35 H 6.137800 2.691805 4.500753 6.010276 6.337972 36 H 3.746803 5.601663 3.115525 3.330551 4.068681 37 H 2.445987 6.533579 8.117847 5.261509 6.111750 38 H 4.425633 8.115831 9.442074 7.187683 8.107197 39 H 6.779940 9.955565 11.187284 9.467583 10.414207 40 H 7.129243 9.169689 9.041840 9.034079 9.976861 41 H 4.917897 7.101986 6.741470 6.579986 7.511049 42 H 5.279828 6.503945 2.253532 3.356069 3.545598 43 H 4.721275 6.969426 3.798880 2.592534 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624843 6.143113 0.000000 10 N 15.695934 14.237753 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431143 12 C 1.320421 2.198957 1.342420 7.192994 14.599598 13 C 3.609695 2.430551 1.454119 4.890618 12.329523 14 C 4.486902 2.878174 2.439435 3.775236 11.375943 15 C 4.932075 3.737506 3.277559 3.613909 11.001284 16 C 5.572757 4.240832 4.210735 4.032210 11.152846 17 C 6.167276 5.196783 5.145751 4.821198 11.389198 18 C 6.428419 5.860425 5.508001 5.077966 11.242622 19 C 5.632034 5.313735 4.699831 5.040474 11.474491 20 C 4.718754 4.221953 3.484199 4.549808 11.525535 21 C 5.785695 4.342543 3.762044 2.408834 9.953409 22 C 7.089234 5.399679 5.043876 1.299943 8.874827 23 C 9.190049 7.252022 7.174732 2.307193 7.768308 24 C 9.305657 7.567483 7.248439 1.377413 6.864475 25 C 10.635560 8.980049 8.574768 2.458903 5.389583 26 C 11.809489 10.034784 9.735398 3.740013 4.831800 27 C 13.046291 11.337760 10.970957 4.878484 3.509017 28 C 13.225429 11.689850 11.177902 5.072498 2.596077 29 C 12.197633 10.807789 10.191626 4.225050 3.510715 30 C 10.868232 9.433802 8.851376 2.839468 4.834405 31 C 14.588760 13.099156 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584421 16.196225 33 H 2.150754 3.226493 2.129907 7.328671 14.507679 34 H 5.889634 4.234797 4.478538 4.133288 11.245708 35 H 7.476198 6.944999 6.585424 5.462177 10.934930 36 H 6.035501 4.889720 4.040665 2.560895 9.709130 37 H 10.047586 8.027832 8.066938 3.350035 7.731948 38 H 11.843727 9.940936 9.778399 4.093737 5.635768 39 H 13.956262 12.175582 11.874108 5.844507 3.486047 40 H 12.523178 11.289857 10.572947 4.860293 3.488925 41 H 10.092456 8.809188 8.125921 2.464089 5.654172 42 H 3.931476 3.305228 2.068794 4.940717 12.119324 43 H 4.148919 2.782559 2.084950 5.094643 12.401778 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065743 3.617666 1.516418 0.000000 15 C 4.669377 4.121849 2.677888 1.554084 0.000000 16 C 5.076645 5.054657 3.893786 2.587352 1.485036 17 C 5.804662 5.750649 4.986981 3.821155 2.457552 18 C 6.367276 5.878466 5.296792 4.361677 2.818459 19 C 5.790366 4.924659 4.472742 3.852774 2.412783 20 C 4.842344 3.857264 3.148130 2.661752 1.475209 21 C 5.490169 4.794193 2.596800 1.472554 1.574314 22 C 6.620572 6.175856 3.877935 2.617416 2.674256 23 C 8.505920 8.401521 6.079234 4.784841 4.870481 24 C 8.805466 8.377699 6.027457 4.829450 4.733788 25 C 10.207314 9.648563 7.302170 6.183552 5.979422 26 C 11.287300 10.867328 8.478196 7.327590 7.201192 27 C 12.581954 12.060353 9.681331 8.578757 8.381060 28 C 12.897485 12.167669 9.859689 8.845015 8.525962 29 C 11.973639 11.100832 8.876578 7.932151 7.531739 30 C 10.607206 9.795984 7.550126 6.561641 6.195912 31 C 14.298457 13.507455 11.221011 10.243214 9.889702 32 H 1.080210 3.134448 4.462126 4.884480 5.443156 33 H 3.150011 1.080287 2.876186 4.058925 4.419181 34 H 5.158951 5.481563 4.171696 2.768380 2.226661 35 H 7.438303 6.928336 6.317246 5.342629 3.791066 36 H 5.962893 4.893756 2.760789 2.185908 2.209893 37 H 9.275912 9.324068 7.023689 5.725014 5.841735 38 H 11.208072 10.977455 8.574726 7.378821 7.371389 39 H 13.433034 12.999595 10.596324 9.473767 9.322413 40 H 12.409220 11.385431 9.264923 8.416926 7.934597 41 H 9.933493 8.985733 6.839104 5.935700 5.484823 42 H 4.143982 2.665994 1.087397 2.175500 2.896549 43 H 3.893548 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726961 4.044954 3.616469 2.649923 22 C 3.095916 4.133873 4.643437 4.573459 3.880562 23 C 4.720568 5.567118 6.300258 6.604453 6.139451 24 C 4.841460 5.576971 5.999945 6.180780 5.785547 25 C 6.105066 6.668334 6.902505 7.107739 6.857853 26 C 7.184223 7.737138 8.085407 8.398130 8.165715 27 C 8.393868 8.844650 9.059909 9.373619 9.231189 28 C 8.669922 9.021858 9.011157 9.236479 9.178258 29 C 7.809800 8.134459 7.976005 8.089087 8.044954 30 C 6.494068 6.916417 6.853531 6.941249 6.801719 31 C 10.038474 10.319834 10.226142 10.455884 10.464144 32 H 5.612701 6.269254 6.959894 6.533133 5.690494 33 H 5.522169 6.127726 6.006419 4.885303 3.868619 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478941 4.381288 4.359026 3.684825 2.728056 37 H 5.538026 6.326395 7.149646 7.561297 7.141939 38 H 7.236506 7.864401 8.396513 8.771453 8.475807 39 H 9.260502 9.713379 10.000861 10.371282 10.228827 40 H 8.305067 8.541642 8.202103 8.234261 8.265134 41 H 5.936117 6.332339 6.118548 6.072536 5.934844 42 H 4.305815 5.242900 5.254461 4.231886 2.933985 43 H 4.676035 5.872255 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540166 1.475033 0.000000 26 C 6.097030 4.721655 3.024832 2.507392 1.400824 27 C 7.281675 5.973539 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209429 4.268414 2.793506 29 C 6.486412 5.516680 4.953245 3.764001 2.421446 30 C 5.125061 4.130580 3.771787 2.484877 1.400292 31 C 8.829908 7.726985 6.623695 5.706799 4.231903 32 H 6.320219 7.339354 9.052712 9.475912 10.908691 33 H 4.999400 6.450238 8.783478 8.595308 9.769729 34 H 2.968772 3.076153 4.279154 4.701674 6.052661 35 H 4.842934 5.244579 6.654014 6.264958 6.981846 36 H 1.085542 2.129428 4.483872 3.906918 4.937877 37 H 4.931126 3.482383 1.080023 2.211394 2.944254 38 H 6.291921 4.839892 2.725381 2.734145 2.161374 39 H 8.227240 6.869126 5.071576 4.655328 3.406622 40 H 6.949370 6.155329 5.896408 4.634549 3.406264 41 H 4.466926 3.730117 4.035687 2.673466 2.145541 42 H 2.752524 4.145138 6.480887 6.199318 7.341430 43 H 3.077339 4.102063 6.081191 6.113107 7.381802 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249436 13.639024 12.769217 11.391951 33 H 11.047007 12.169961 12.157112 11.016450 9.767272 34 H 6.985979 8.266545 8.714480 7.997202 6.665113 35 H 8.114418 8.972894 8.842779 7.825047 6.828428 36 H 6.256484 7.319958 7.303550 6.217672 4.927899 37 H 2.914796 4.248420 5.283667 5.309342 4.310930 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874066 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599605 9.713039 9.737732 8.653324 7.387280 43 H 8.470735 9.682892 9.934991 9.031914 7.721405 31 32 33 34 35 31 C 0.000000 32 H 15.054177 0.000000 33 H 13.448190 4.165531 0.000000 34 H 10.112843 5.561690 6.092755 0.000000 35 H 9.972580 8.003770 6.997616 4.185577 0.000000 36 H 8.622638 6.889620 4.865449 3.979352 5.083130 37 H 6.626399 9.743006 9.761303 4.968422 7.445112 38 H 4.587857 11.772495 11.255791 6.877788 8.490698 39 H 2.672164 14.060655 13.148268 9.052595 9.897758 40 H 2.673248 13.250262 11.202937 8.612460 7.985591 41 H 4.602988 10.766426 8.885874 6.258020 6.131317 42 H 11.045236 5.193493 2.568674 4.792614 6.215875 43 H 11.294529 4.798115 3.534786 4.763699 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605885 2.255521 0.000000 39 H 8.319475 4.703009 2.462462 0.000000 40 H 6.541005 6.331130 4.957396 4.298186 0.000000 41 H 4.124343 4.781602 4.293615 4.957498 2.485962 42 H 2.492207 7.489582 8.827416 10.680010 8.921721 43 H 3.227051 6.963878 8.499284 10.550137 9.473408 41 42 43 41 H 0.000000 42 H 6.571596 0.000000 43 H 7.097950 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256894 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7052040459 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000025 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1764. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2477 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2508. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2623 618. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001538 -0.000000402 -0.000000049 2 9 -0.000000561 -0.000001951 0.000000423 3 9 -0.000001725 0.000001374 -0.000000083 4 8 0.000001124 0.000000770 -0.000000304 5 1 0.000001140 0.000000980 -0.000000225 6 7 -0.000000491 0.000002398 -0.000000394 7 7 0.000000530 0.000001808 -0.000000427 8 7 -0.000000059 0.000001980 -0.000000296 9 7 0.000000219 -0.000000136 -0.000000053 10 7 -0.000000207 -0.000002246 0.000000452 11 6 0.000000220 0.000002142 -0.000000339 12 6 -0.000000849 0.000002687 -0.000000487 13 6 0.000000052 0.000002035 -0.000000349 14 6 0.000000135 0.000000785 -0.000000171 15 6 -0.000000499 0.000000521 0.000000128 16 6 -0.000000151 -0.000000640 0.000000140 17 6 -0.000000946 -0.000001310 0.000000248 18 6 -0.000001826 -0.000000837 0.000000373 19 6 -0.000002030 -0.000000314 0.000000302 20 6 -0.000001496 0.000000510 -0.000000008 21 6 -0.000000042 0.000000689 -0.000000210 22 6 0.000000477 0.000000029 -0.000000052 23 6 0.000001582 -0.000001026 0.000000007 24 6 0.000000830 -0.000000758 0.000000033 25 6 0.000000609 -0.000001104 0.000000125 26 6 0.000001221 -0.000001588 0.000000188 27 6 0.000001051 -0.000001951 0.000000156 28 6 0.000000193 -0.000001572 0.000000364 29 6 -0.000000441 -0.000001216 0.000000215 30 6 -0.000000217 -0.000000806 0.000000236 31 6 -0.000000028 -0.000002061 0.000000253 32 1 0.000000603 0.000001868 -0.000000342 33 1 -0.000001316 0.000002889 -0.000000328 34 1 0.000000467 -0.000000729 0.000000086 35 1 -0.000002211 -0.000001641 0.000000469 36 1 -0.000000573 0.000000971 -0.000000098 37 1 0.000002187 -0.000001353 0.000000005 38 1 0.000001936 -0.000001631 0.000000095 39 1 0.000001560 -0.000002219 0.000000232 40 1 -0.000001139 -0.000001097 0.000000298 41 1 -0.000000757 -0.000000548 0.000000172 42 1 -0.000000651 0.000002256 -0.000000319 43 1 0.000000540 0.000002444 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002889 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 0.000000132 RMS 0.000000028 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= -2.91D-11 DEPred=-3.66D-11 R= 7.96D-01 Trust test= 7.96D-01 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-7.92492761D-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: 0.85767 0.14233 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 -0.00000 0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 0.00000 -0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 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-0.00131 D109 0.00089 -0.00000 -0.00000 0.00000 0.00000 0.00089 D110 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.225762D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584624 5.330258 7.265210 2 9 0 -1.125411 7.963678 3.821207 3 9 0 3.877724 9.621051 3.833797 4 8 0 3.100382 5.639143 4.899512 5 1 0 3.273669 5.388919 3.970149 6 7 0 5.295555 7.402832 0.961021 7 7 0 4.412868 6.002097 2.487231 8 7 0 4.967166 7.072491 3.096492 9 7 0 2.037915 7.548859 8.475191 10 7 0 -0.336807 9.378613 15.477741 11 6 0 4.632022 6.248134 1.207807 12 6 0 5.484378 7.896139 2.171188 13 6 0 4.926706 7.188447 4.545416 14 6 0 3.519861 6.944317 5.056013 15 6 0 2.407642 8.020047 4.911258 16 6 0 1.048162 7.531986 4.566379 17 6 0 0.103988 8.391354 4.139978 18 6 0 0.340287 9.823169 4.264334 19 6 0 1.629400 10.191010 4.202192 20 6 0 2.656471 9.360465 4.347695 21 6 0 3.044773 7.597283 6.287412 22 6 0 2.261844 6.935265 7.351265 23 6 0 0.958167 5.544110 8.847036 24 6 0 1.299528 6.773126 9.341385 25 6 0 0.947519 7.316332 10.666805 26 6 0 0.338419 6.517500 11.643110 27 6 0 0.004394 7.043555 12.880764 28 6 0 0.282818 8.386620 13.160063 29 6 0 0.896323 9.193159 12.195956 30 6 0 1.224942 8.657236 10.959774 31 6 0 -0.060416 8.936577 14.444089 32 1 0 4.301017 5.570799 0.434175 33 1 0 5.970553 8.826977 2.424554 34 1 0 0.817718 6.479357 4.673698 35 1 0 -0.478025 10.458585 4.597186 36 1 0 3.667901 8.390605 6.688352 37 1 0 0.377290 4.763382 9.315538 38 1 0 0.129726 5.472119 11.442455 39 1 0 -0.466040 6.422477 13.634623 40 1 0 1.110239 10.232249 12.419970 41 1 0 1.700130 9.271587 10.204307 42 1 0 5.298545 8.173770 4.816167 43 1 0 5.571031 6.420321 4.982503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112764 0.000000 3 F 5.953470 5.270522 0.000000 4 O 2.826563 4.942018 4.194711 0.000000 5 H 3.703207 5.099360 4.277196 0.977934 0.000000 6 N 7.603248 7.051526 3.896612 4.841600 4.147134 7 N 5.592800 6.024934 3.898262 2.770100 1.967945 8 N 5.644039 6.199914 2.868041 2.964836 2.542759 9 N 2.567434 5.642542 5.405684 4.190624 5.146633 10 N 9.355573 11.768548 12.385575 11.734429 12.703459 11 C 6.842607 6.551412 4.340663 4.042954 3.195921 12 C 6.909478 6.812962 2.884602 4.268632 3.796004 13 C 4.692511 6.144395 2.743050 2.420989 2.510332 14 C 3.351250 4.913491 2.964250 1.379832 1.912845 15 C 3.667890 3.697818 2.425958 2.479664 2.925495 16 C 3.524072 2.337960 3.592672 2.811662 3.146602 17 C 4.618406 1.340128 3.980827 4.138833 4.369249 18 C 5.544356 2.408805 3.569267 5.052490 5.324833 19 C 5.745520 3.563025 2.348516 4.834206 5.081097 20 C 5.089531 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858688 3.287807 2.400765 3.209201 22 C 1.744156 4.999244 4.711379 2.897270 3.853170 23 C 1.714746 5.954374 7.090685 4.492334 5.400895 24 C 2.544337 6.145739 6.715005 4.925366 5.887566 25 C 3.990143 7.181804 7.783818 6.380396 7.346502 26 C 4.704103 8.088040 9.118337 7.340032 8.292389 27 C 6.080046 9.175983 10.173189 8.675131 9.634575 28 C 6.766486 9.453900 10.071068 9.150082 10.118593 29 C 6.301430 8.702612 8.888056 8.409935 9.369520 30 C 4.984773 7.547472 7.664577 7.025165 7.983360 31 C 8.200488 10.720371 11.338243 10.581241 11.550126 32 H 7.355249 6.829640 5.304823 4.624438 3.686684 33 H 7.409141 7.283450 2.645081 4.952331 4.634899 34 H 2.936751 2.589537 4.465345 2.442848 2.777721 35 H 6.137802 2.691805 4.500753 6.010277 6.337972 36 H 3.746803 5.601663 3.115527 3.330551 4.068681 37 H 2.445987 6.533581 8.117849 5.261509 6.111751 38 H 4.425633 8.115827 9.442076 7.187684 8.107198 39 H 6.779940 9.955562 11.187285 9.467584 10.414208 40 H 7.129244 9.169693 9.041842 9.034079 9.976861 41 H 4.917897 7.101991 6.741472 6.579986 7.511050 42 H 5.279828 6.503945 2.253531 3.356069 3.545598 43 H 4.721274 6.969426 3.798880 2.592534 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624843 6.143113 0.000000 10 N 15.695935 14.237753 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431143 12 C 1.320421 2.198957 1.342420 7.192994 14.599598 13 C 3.609695 2.430552 1.454119 4.890618 12.329523 14 C 4.486902 2.878174 2.439435 3.775236 11.375943 15 C 4.932076 3.737508 3.277560 3.613909 11.001284 16 C 5.572759 4.240833 4.210736 4.032209 11.152846 17 C 6.167278 5.196785 5.145752 4.821198 11.389199 18 C 6.428420 5.860427 5.508002 5.077967 11.242623 19 C 5.632036 5.313735 4.699832 5.040474 11.474492 20 C 4.718755 4.221954 3.484199 4.549809 11.525536 21 C 5.785696 4.342543 3.762044 2.408834 9.953409 22 C 7.089234 5.399679 5.043876 1.299943 8.874827 23 C 9.190050 7.252022 7.174732 2.307193 7.768308 24 C 9.305658 7.567483 7.248440 1.377413 6.864475 25 C 10.635560 8.980049 8.574769 2.458903 5.389582 26 C 11.809489 10.034784 9.735399 3.740013 4.831799 27 C 13.046292 11.337760 10.970958 4.878484 3.509017 28 C 13.225430 11.689851 11.177903 5.072498 2.596077 29 C 12.197634 10.807789 10.191626 4.225050 3.510715 30 C 10.868233 9.433802 8.851376 2.839468 4.834405 31 C 14.588760 13.099156 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584421 16.196226 33 H 2.150754 3.226493 2.129907 7.328672 14.507680 34 H 5.889635 4.234799 4.478539 4.133287 11.245708 35 H 7.476199 6.945001 6.585425 5.462178 10.934933 36 H 6.035501 4.889721 4.040665 2.560895 9.709130 37 H 10.047586 8.027832 8.066938 3.350035 7.731948 38 H 11.843728 9.940936 9.778400 4.093737 5.635768 39 H 13.956263 12.175583 11.874109 5.844507 3.486047 40 H 12.523178 11.289856 10.572947 4.860293 3.488925 41 H 10.092456 8.809187 8.125921 2.464089 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119323 43 H 4.148919 2.782559 2.084950 5.094642 12.401777 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617666 1.516418 0.000000 15 C 4.669379 4.121849 2.677888 1.554084 0.000000 16 C 5.076647 5.054658 3.893786 2.587352 1.485036 17 C 5.804663 5.750650 4.986981 3.821155 2.457553 18 C 6.367277 5.878467 5.296792 4.361677 2.818460 19 C 5.790368 4.924659 4.472742 3.852774 2.412782 20 C 4.842345 3.857265 3.148130 2.661752 1.475209 21 C 5.490169 4.794194 2.596800 1.472554 1.574314 22 C 6.620572 6.175856 3.877935 2.617416 2.674256 23 C 8.505921 8.401522 6.079234 4.784841 4.870481 24 C 8.805466 8.377700 6.027457 4.829451 4.733788 25 C 10.207314 9.648563 7.302170 6.183552 5.979422 26 C 11.287300 10.867329 8.478196 7.327591 7.201192 27 C 12.581954 12.060354 9.681332 8.578757 8.381060 28 C 12.897486 12.167669 9.859689 8.845016 8.525962 29 C 11.973639 11.100832 8.876577 7.932151 7.531739 30 C 10.607207 9.795984 7.550125 6.561641 6.195913 31 C 14.298457 13.507455 11.221011 10.243214 9.889702 32 H 1.080210 3.134448 4.462126 4.884480 5.443157 33 H 3.150011 1.080287 2.876186 4.058926 4.419182 34 H 5.158952 5.481564 4.171696 2.768380 2.226661 35 H 7.438305 6.928337 6.317247 5.342630 3.791066 36 H 5.962893 4.893757 2.760788 2.185908 2.209893 37 H 9.275913 9.324069 7.023689 5.725014 5.841736 38 H 11.208073 10.977457 8.574727 7.378822 7.371388 39 H 13.433034 12.999596 10.596325 9.473767 9.322413 40 H 12.409220 11.385431 9.264921 8.416925 7.934598 41 H 9.933493 8.985733 6.839102 5.935700 5.484824 42 H 4.143982 2.665994 1.087397 2.175500 2.896548 43 H 3.893548 3.176325 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726961 4.044955 3.616469 2.649924 22 C 3.095915 4.133873 4.643438 4.573459 3.880562 23 C 4.720569 5.567119 6.300260 6.604454 6.139452 24 C 4.841460 5.576971 5.999945 6.180781 5.785547 25 C 6.105066 6.668335 6.902506 7.107739 6.857853 26 C 7.184222 7.737136 8.085406 8.398129 8.165715 27 C 8.393867 8.844649 9.059909 9.373619 9.231189 28 C 8.669922 9.021859 9.011158 9.236480 9.178259 29 C 7.809801 8.134462 7.976008 8.089090 8.044956 30 C 6.494070 6.916419 6.853534 6.941252 6.801721 31 C 10.038475 10.319835 10.226144 10.455885 10.464145 32 H 5.612703 6.269255 6.959896 6.533134 5.690495 33 H 5.522169 6.127727 6.006420 4.885304 3.868620 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381288 4.359027 3.684826 2.728057 37 H 5.538027 6.326397 7.149648 7.561299 7.141940 38 H 7.236504 7.864398 8.396510 8.771452 8.475807 39 H 9.260500 9.713377 10.000859 10.371281 10.228827 40 H 8.305069 8.541645 8.202108 8.234264 8.265136 41 H 5.936119 6.332343 6.118554 6.072540 5.934847 42 H 4.305815 5.242900 5.254460 4.231885 2.933984 43 H 4.676036 5.872256 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097030 4.721655 3.024832 2.507392 1.400824 27 C 7.281676 5.973539 4.407831 3.778585 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486412 5.516680 4.953246 3.764001 2.421446 30 C 5.125061 4.130580 3.771787 2.484877 1.400292 31 C 8.829908 7.726985 6.623695 5.706799 4.231903 32 H 6.320219 7.339354 9.052712 9.475912 10.908691 33 H 4.999401 6.450238 8.783479 8.595308 9.769729 34 H 2.968771 3.076153 4.279154 4.701674 6.052661 35 H 4.842935 5.244580 6.654016 6.264960 6.981848 36 H 1.085542 2.129428 4.483872 3.906918 4.937877 37 H 4.931126 3.482383 1.080023 2.211394 2.944255 38 H 6.291922 4.839892 2.725380 2.734145 2.161374 39 H 8.227240 6.869126 5.071576 4.655328 3.406622 40 H 6.949370 6.155329 5.896408 4.634549 3.406264 41 H 4.466926 3.730117 4.035687 2.673466 2.145541 42 H 2.752524 4.145138 6.480887 6.199318 7.341430 43 H 3.077338 4.102063 6.081190 6.113106 7.381801 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249436 13.639025 12.769218 11.391952 33 H 11.047008 12.169962 12.157113 11.016451 9.767273 34 H 6.985978 8.266544 8.714480 7.997203 6.665114 35 H 8.114418 8.972894 8.842781 7.825052 6.828432 36 H 6.256484 7.319958 7.303550 6.217671 4.927899 37 H 2.914795 4.248420 5.283668 5.309343 4.310930 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874066 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599607 9.713040 9.737732 8.653323 7.387279 43 H 8.470736 9.682892 9.934990 9.031912 7.721402 31 32 33 34 35 31 C 0.000000 32 H 15.054177 0.000000 33 H 13.448190 4.165531 0.000000 34 H 10.112842 5.561691 6.092756 0.000000 35 H 9.972582 8.003772 6.997617 4.185578 0.000000 36 H 8.622638 6.889621 4.865450 3.979352 5.083131 37 H 6.626399 9.743006 9.761304 4.968423 7.445115 38 H 4.587856 11.772495 11.255792 6.877785 8.490695 39 H 2.672164 14.060655 13.148270 9.052593 9.897756 40 H 2.673248 13.250263 11.202937 8.612462 7.985597 41 H 4.602988 10.766426 8.885874 6.258022 6.131324 42 H 11.045235 5.193493 2.568674 4.792613 6.215874 43 H 11.294528 4.798115 3.534786 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605886 2.255520 0.000000 39 H 8.319476 4.703009 2.462462 0.000000 40 H 6.541004 6.331131 4.957396 4.298185 0.000000 41 H 4.124342 4.781602 4.293615 4.957498 2.485962 42 H 2.492207 7.489582 8.827418 10.680011 8.921719 43 H 3.227049 6.963878 8.499287 10.550138 9.473404 41 42 43 41 H 0.000000 42 H 6.571594 0.000000 43 H 7.097946 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256893 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050792042 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000002 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2166. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2239 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2166. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3229 3106. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 2 cycles NFock= 2 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 0.000001559 -0.000000376 -0.000000082 2 9 -0.000000564 -0.000001970 0.000000415 3 9 -0.000001736 0.000001371 -0.000000053 4 8 0.000001103 0.000000781 -0.000000295 5 1 0.000001124 0.000000953 -0.000000230 6 7 -0.000000552 0.000002481 -0.000000421 7 7 0.000000543 0.000001802 -0.000000448 8 7 -0.000000132 0.000001997 -0.000000303 9 7 0.000000281 -0.000000156 -0.000000076 10 7 -0.000000219 -0.000002259 0.000000411 11 6 0.000000215 0.000002091 -0.000000251 12 6 -0.000000739 0.000002634 -0.000000463 13 6 0.000000031 0.000002041 -0.000000319 14 6 0.000000144 0.000000871 -0.000000170 15 6 -0.000000471 0.000000416 0.000000069 16 6 -0.000000202 -0.000000613 0.000000128 17 6 -0.000000946 -0.000001258 0.000000276 18 6 -0.000001822 -0.000000949 0.000000351 19 6 -0.000002040 -0.000000204 0.000000276 20 6 -0.000001470 0.000000503 0.000000013 21 6 -0.000000064 0.000000639 -0.000000144 22 6 0.000000473 0.000000029 -0.000000037 23 6 0.000001577 -0.000001000 -0.000000057 24 6 0.000000826 -0.000000771 0.000000051 25 6 0.000000613 -0.000001070 0.000000140 26 6 0.000001267 -0.000001603 0.000000205 27 6 0.000001097 -0.000001843 0.000000225 28 6 0.000000188 -0.000001639 0.000000301 29 6 -0.000000519 -0.000001231 0.000000267 30 6 -0.000000266 -0.000000811 0.000000210 31 6 -0.000000010 -0.000002039 0.000000291 32 1 0.000000604 0.000001879 -0.000000368 33 1 -0.000001326 0.000002887 -0.000000332 34 1 0.000000480 -0.000000745 0.000000081 35 1 -0.000002195 -0.000001635 0.000000497 36 1 -0.000000568 0.000000999 -0.000000112 37 1 0.000002166 -0.000001354 0.000000016 38 1 0.000001974 -0.000001672 0.000000094 39 1 0.000001594 -0.000002228 0.000000229 40 1 -0.000001164 -0.000001093 0.000000280 41 1 -0.000000770 -0.000000536 0.000000139 42 1 -0.000000639 0.000002256 -0.000000323 43 1 0.000000557 0.000002424 -0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002887 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 0.000000206 RMS 0.000000042 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= 1.36D-12 DEPred=-1.23D-12 R=-1.11D+00 Trust test=-1.11D+00 RLast= 1.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.49912532D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 0.00000 0.00000 2.60751 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 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R35 2.04095 -0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 0.00000 0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61855 R40 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 -0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 -0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 -0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 -0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 -0.00000 0.00000 0.00000 0.00000 1.79382 A5 1.91075 0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27656 -0.00000 0.00000 -0.00000 -0.00000 2.27655 A8 1.95004 -0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 -0.00000 0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12464 A12 1.92560 -0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 0.00000 0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 -0.00000 0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90266 A18 1.95982 0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87436 0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 -0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97809 -0.00000 0.00000 -0.00000 -0.00000 1.97809 A22 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01153 A23 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A24 2.11901 -0.00000 0.00000 0.00000 0.00000 2.11901 A25 2.10540 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13687 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D99 3.12777 0.00000 0.00000 -0.00001 -0.00001 3.12776 D100 -0.00893 -0.00000 0.00000 -0.00001 -0.00001 -0.00893 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13537 -0.00000 0.00000 -0.00000 -0.00000 3.13537 D104 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.461121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584595 5.330263 7.265201 2 9 0 -1.125399 7.963722 3.821196 3 9 0 3.877755 9.621047 3.833825 4 8 0 3.100365 5.639138 4.899508 5 1 0 3.273647 5.388916 3.970144 6 7 0 5.295550 7.402830 0.961023 7 7 0 4.412858 6.002089 2.487225 8 7 0 4.967163 7.072476 3.096493 9 7 0 2.037918 7.548853 8.475193 10 7 0 -0.336814 9.378611 15.477739 11 6 0 4.632012 6.248134 1.207802 12 6 0 5.484381 7.896126 2.171195 13 6 0 4.926707 7.188422 4.545417 14 6 0 3.519858 6.944308 5.056014 15 6 0 2.407651 8.020048 4.911259 16 6 0 1.048167 7.532003 4.566373 17 6 0 0.104004 8.391384 4.139973 18 6 0 0.340318 9.823194 4.264341 19 6 0 1.629434 10.191026 4.202204 20 6 0 2.656496 9.360468 4.347707 21 6 0 3.044775 7.597273 6.287415 22 6 0 2.261838 6.935261 7.351264 23 6 0 0.958140 5.544118 8.847028 24 6 0 1.299520 6.773126 9.341382 25 6 0 0.947516 7.316331 10.666804 26 6 0 0.338503 6.517474 11.643143 27 6 0 0.004477 7.043529 12.880797 28 6 0 0.282814 8.386618 13.160062 29 6 0 0.896236 9.193182 12.195922 30 6 0 1.224856 8.657259 10.959741 31 6 0 -0.060421 8.936575 14.444088 32 1 0 4.301001 5.570808 0.434166 33 1 0 5.970561 8.826960 2.424566 34 1 0 0.817713 6.479375 4.673684 35 1 0 -0.477989 10.458616 4.597196 36 1 0 3.667909 8.390590 6.688357 37 1 0 0.377243 4.763401 9.315524 38 1 0 0.129886 5.472072 11.442514 39 1 0 -0.465888 6.422431 13.634682 40 1 0 1.110085 10.232291 12.419911 41 1 0 1.699980 9.271629 10.204249 42 1 0 5.298560 8.173738 4.816176 43 1 0 5.571022 6.420283 4.982497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112762 0.000000 3 F 5.953466 5.270526 0.000000 4 O 2.826565 4.942016 4.194713 0.000000 5 H 3.703207 5.099354 4.277203 0.977934 0.000000 6 N 7.603248 7.051509 3.896616 4.841601 4.147137 7 N 5.592806 6.024929 3.898272 2.770104 1.967950 8 N 5.644041 6.199905 2.868044 2.964836 2.542762 9 N 2.567434 5.642550 5.405672 4.190624 5.146632 10 N 9.355571 11.768550 12.385561 11.734430 12.703458 11 C 6.842610 6.551400 4.340673 4.042958 3.195926 12 C 6.909478 6.812948 2.884604 4.268632 3.796006 13 C 4.692514 6.144393 2.743051 2.420988 2.510332 14 C 3.351252 4.913491 2.964249 1.379832 1.912846 15 C 3.667888 3.697817 2.425958 2.479662 2.925492 16 C 3.524072 2.337960 3.592674 2.811660 3.146597 17 C 4.618404 1.340129 3.980829 4.138832 4.369244 18 C 5.544350 2.408805 3.569268 5.052487 5.324828 19 C 5.745518 3.563026 2.348516 4.834207 5.081098 20 C 5.089528 4.065814 1.350353 3.788113 4.036912 21 C 2.868366 4.858690 3.287799 2.400764 3.209201 22 C 1.744156 4.999248 4.711371 2.897269 3.853169 23 C 1.714746 5.954376 7.090677 4.492335 5.400894 24 C 2.544337 6.145747 6.714994 4.925366 5.887565 25 C 3.990143 7.181814 7.783806 6.380395 7.346501 26 C 4.704103 8.088108 9.118329 7.340025 8.292384 27 C 6.080046 9.176041 10.173180 8.675126 9.634571 28 C 6.766485 9.453905 10.071053 9.150081 10.118591 29 C 6.301428 8.702564 8.888037 8.409939 9.369523 30 C 4.984770 7.547418 7.664557 7.025170 7.983363 31 C 8.200486 10.720376 11.338228 10.581241 11.550126 32 H 7.355254 6.829629 5.304834 4.624443 3.686690 33 H 7.409138 7.283433 2.645074 4.952329 4.634900 34 H 2.936754 2.589537 4.465347 2.442846 2.777712 35 H 6.137793 2.691805 4.500752 6.010273 6.337967 36 H 3.746805 5.601663 3.115512 3.330552 4.068682 37 H 2.445988 6.533577 8.117841 5.261513 6.111753 38 H 4.425634 8.115944 9.442070 7.187670 8.107187 39 H 6.779941 9.955654 11.187278 9.467576 10.414201 40 H 7.129241 9.169608 9.041819 9.034088 9.976866 41 H 4.917893 7.101883 6.741447 6.579996 7.511055 42 H 5.279830 6.503947 2.253531 3.356069 3.545599 43 H 4.721279 6.969424 3.798880 2.592531 2.714131 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191229 6.624845 6.143112 0.000000 10 N 15.695932 14.237757 13.665492 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431144 12 C 1.320421 2.198957 1.342420 7.192990 14.599596 13 C 3.609695 2.430552 1.454119 4.890618 12.329527 14 C 4.486900 2.878177 2.439434 3.775236 11.375944 15 C 4.932067 3.737506 3.277555 3.613910 11.001285 16 C 5.572746 4.240829 4.210729 4.032216 11.152850 17 C 6.167262 5.196780 5.145744 4.821204 11.389200 18 C 6.428405 5.860423 5.507995 5.077967 11.242619 19 C 5.632025 5.313736 4.699828 5.040473 11.474487 20 C 4.718748 4.221956 3.484197 4.549805 11.525530 21 C 5.785693 4.342546 3.762043 2.408833 9.953410 22 C 7.089231 5.399682 5.043876 1.299943 8.874827 23 C 9.190049 7.252027 7.174733 2.307193 7.768306 24 C 9.305654 7.567486 7.248438 1.377413 6.864474 25 C 10.635557 8.980052 8.574767 2.458903 5.389582 26 C 11.809481 10.034780 9.735386 3.740008 4.831800 27 C 13.046285 11.337757 10.970947 4.878481 3.509017 28 C 13.225426 11.689853 11.177902 5.072498 2.596077 29 C 12.197634 10.807798 10.191636 4.225054 3.510715 30 C 10.868233 9.433811 8.851387 2.839474 4.834405 31 C 14.588757 13.099160 12.550672 6.477384 1.157680 32 H 2.150119 2.100850 3.128381 8.584423 16.196228 33 H 2.150754 3.226493 2.129907 7.328664 14.507674 34 H 5.889622 4.234793 4.478530 4.133297 11.245715 35 H 7.476185 6.944998 6.585418 5.462176 10.934924 36 H 6.035498 4.889723 4.040664 2.560894 9.709131 37 H 10.047588 8.027839 8.066941 3.350035 7.731942 38 H 11.843714 9.940924 9.778375 4.093727 5.635769 39 H 13.956253 12.175576 11.874091 5.844502 3.486046 40 H 12.523182 11.289870 10.572966 4.860301 3.488925 41 H 10.092460 8.809202 8.125943 2.464101 5.654173 42 H 3.931476 3.305229 2.068794 4.940716 12.119327 43 H 4.148920 2.782555 2.084949 5.094646 12.401787 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617664 1.516418 0.000000 15 C 4.669374 4.121842 2.677888 1.554084 0.000000 16 C 5.076638 5.054648 3.893784 2.587352 1.485036 17 C 5.804653 5.750638 4.986979 3.821154 2.457552 18 C 6.367269 5.878456 5.296791 4.361675 2.818458 19 C 5.790364 4.924651 4.472744 3.852775 2.412784 20 C 4.842343 3.857259 3.148132 2.661752 1.475209 21 C 5.490169 4.794190 2.596802 1.472554 1.574315 22 C 6.620573 6.175853 3.877936 2.617416 2.674256 23 C 8.505924 8.401521 6.079236 4.784842 4.870481 24 C 8.805467 8.377696 6.027457 4.829450 4.733789 25 C 10.207315 9.648559 7.302170 6.183552 5.979424 26 C 11.287298 10.867315 8.478177 7.327583 7.201205 27 C 12.581952 12.060342 9.681316 8.578751 8.381071 28 C 12.897486 12.167665 9.859691 8.845015 8.525963 29 C 11.973642 11.100838 8.876597 7.932157 7.531728 30 C 10.607210 9.795990 7.550147 6.561648 6.195899 31 C 14.298458 13.507452 11.221014 10.243215 9.889703 32 H 1.080210 3.134448 4.462127 4.884483 5.443154 33 H 3.150011 1.080287 2.876186 4.058921 4.419171 34 H 5.158942 5.481554 4.171694 2.768380 2.226661 35 H 7.438296 6.928326 6.317245 5.342627 3.791064 36 H 5.962892 4.893753 2.760791 2.185908 2.209893 37 H 9.275918 9.324070 7.023693 5.725017 5.841734 38 H 11.208066 10.977433 8.574689 7.378806 7.371410 39 H 13.433031 12.999578 10.596299 9.473757 9.322431 40 H 12.409225 11.385444 9.264955 8.416937 7.934579 41 H 9.933498 8.985748 6.839144 5.935714 5.484796 42 H 4.143983 2.665994 1.087397 2.175500 2.896552 43 H 3.893546 3.176325 1.093718 2.118320 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456500 0.000000 19 C 2.746070 2.359984 1.342007 0.000000 20 C 2.444959 2.738155 2.363418 1.328854 0.000000 21 C 2.636795 3.726962 4.044953 3.616469 2.649921 22 C 3.095919 4.133876 4.643436 4.573459 3.880559 23 C 4.720572 5.567120 6.300255 6.604451 6.139448 24 C 4.841466 5.576977 5.999945 6.180780 5.785544 25 C 6.105073 6.668341 6.902506 7.107738 6.857849 26 C 7.184258 7.737188 8.085451 8.398158 8.165726 27 C 8.393899 8.844694 9.059947 9.373644 9.231198 28 C 8.669926 9.021862 9.011155 9.236476 9.178254 29 C 7.809778 8.134422 7.975960 8.089054 8.044935 30 C 6.494042 6.916374 6.853481 6.941212 6.801697 31 C 10.038478 10.319837 10.226140 10.455881 10.464140 32 H 5.612695 6.269246 6.959888 6.533131 5.690495 33 H 5.522156 6.127711 6.006404 4.885290 3.868608 34 H 1.082889 2.109503 3.402439 3.828516 3.433377 35 H 3.300783 2.195727 1.088200 2.160753 3.330641 36 H 3.478942 4.381287 4.359022 3.684821 2.728051 37 H 5.538026 6.326393 7.149638 7.561293 7.141934 38 H 7.236565 7.864487 8.396590 8.771503 8.475829 39 H 9.260548 9.713447 10.000923 10.371323 10.228844 40 H 8.305026 8.541575 8.202026 8.234205 8.265104 41 H 5.936060 6.332251 6.118449 6.072463 5.934803 42 H 4.305817 5.242903 5.254464 4.231890 2.933989 43 H 4.676034 5.872254 6.281387 5.510307 4.188330 21 22 23 24 25 21 C 0.000000 22 C 1.477506 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612735 2.216510 1.367987 0.000000 25 C 4.863792 3.586846 2.540165 1.475033 0.000000 26 C 6.097023 4.721651 3.024835 2.507391 1.400823 27 C 7.281671 5.973536 4.407833 3.778585 2.421881 28 C 7.448810 6.305958 5.209427 4.268414 2.793506 29 C 6.486417 5.516683 4.953240 3.764001 2.421446 30 C 5.125066 4.130583 3.771782 2.484877 1.400292 31 C 8.829908 7.726985 6.623693 5.706799 4.231902 32 H 6.320221 7.339357 9.052717 9.475915 10.908694 33 H 4.999395 6.450232 8.783474 8.595301 9.769722 34 H 2.968775 3.076160 4.279161 4.701684 6.052672 35 H 4.842932 5.244576 6.654008 6.264957 6.981846 36 H 1.085542 2.129428 4.483872 3.906917 4.937875 37 H 4.931126 3.482383 1.080023 2.211393 2.944252 38 H 6.291908 4.839883 2.725389 2.734144 2.161374 39 H 8.227232 6.869122 5.071580 4.655328 3.406621 40 H 6.949378 6.155334 5.896401 4.634549 3.406264 41 H 4.466937 3.730124 4.035679 2.673466 2.145541 42 H 2.752527 4.145139 6.480888 6.199317 7.341429 43 H 3.077343 4.102067 6.081195 6.113109 7.381805 26 27 28 29 30 26 C 0.000000 27 C 1.385675 0.000000 28 C 2.407871 1.399767 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926388 13.249439 13.639026 12.769218 11.391952 33 H 11.046988 12.169944 12.157106 11.016455 9.767278 34 H 6.986018 8.266578 8.714488 7.997186 6.665092 35 H 8.114471 8.972939 8.842775 7.824989 6.828364 36 H 6.256469 7.319947 7.303550 6.217685 4.927914 37 H 2.914803 4.248423 5.283662 5.309332 4.310919 38 H 1.084729 2.133977 3.386433 3.873186 3.402564 39 H 2.149956 1.084136 2.154959 3.406240 3.874066 40 H 3.872800 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395355 2.149168 1.083495 42 H 8.599584 9.713022 9.737734 8.653345 7.387303 43 H 8.470708 9.682871 9.934997 9.031948 7.721441 31 32 33 34 35 31 C 0.000000 32 H 15.054179 0.000000 33 H 13.448184 4.165531 0.000000 34 H 10.112850 5.561682 6.092744 0.000000 35 H 9.972575 8.003764 6.997601 4.185577 0.000000 36 H 8.622639 6.889621 4.865443 3.979355 5.083125 37 H 6.626394 9.743014 9.761302 4.968427 7.445101 38 H 4.587858 11.772497 11.255760 6.877851 8.490790 39 H 2.672164 14.060659 13.148245 9.052644 9.897833 40 H 2.673248 13.250263 11.202950 8.612427 7.985492 41 H 4.602989 10.766425 8.885891 6.257972 6.131193 42 H 11.045238 5.193494 2.568673 4.792615 6.215878 43 H 11.294537 4.798112 3.534789 4.763696 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557607 0.000000 38 H 6.605859 2.255546 0.000000 39 H 8.319457 4.703018 2.462464 0.000000 40 H 6.541028 6.331116 4.957397 4.298185 0.000000 41 H 4.124375 4.781587 4.293615 4.957498 2.485962 42 H 2.492210 7.489586 8.827375 10.679981 8.921757 43 H 3.227058 6.963887 8.499228 10.550099 9.473462 41 42 43 41 H 0.000000 42 H 6.571642 0.000000 43 H 7.098016 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256896 0.0636733 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7053104920 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000065 0.000050 -0.000033 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2829. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2101 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2829. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2540 1762. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 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 0.000001522 -0.000000337 -0.000000154 2 9 -0.000000540 -0.000001869 0.000000394 3 9 -0.000001538 0.000001403 -0.000000235 4 8 0.000001128 0.000000921 -0.000000201 5 1 0.000001210 0.000000989 -0.000000281 6 7 0.000000003 0.000002232 0.000000090 7 7 0.000000243 0.000001646 -0.000000069 8 7 0.000000508 0.000002047 -0.000000491 9 7 -0.000000056 -0.000000014 0.000000295 10 7 -0.000000188 -0.000002141 0.000000656 11 6 0.000000116 0.000002471 -0.000000754 12 6 -0.000001480 0.000003056 -0.000000738 13 6 0.000000171 0.000002069 -0.000000371 14 6 -0.000000041 0.000000305 -0.000000191 15 6 -0.000000553 0.000000968 0.000000179 16 6 0.000000117 -0.000000693 0.000000215 17 6 -0.000000931 -0.000001516 0.000000344 18 6 -0.000001791 -0.000000451 0.000000296 19 6 -0.000001974 -0.000000774 0.000000480 20 6 -0.000001867 0.000000448 0.000000043 21 6 0.000000097 0.000000852 -0.000000749 22 6 0.000000490 -0.000000247 -0.000000128 23 6 0.000001601 -0.000000998 0.000000272 24 6 0.000000808 -0.000000725 0.000000103 25 6 0.000000648 -0.000001220 -0.000000085 26 6 0.000001188 -0.000001531 0.000000268 27 6 0.000001012 -0.000002258 0.000000022 28 6 0.000000195 -0.000001341 0.000000652 29 6 -0.000000328 -0.000001243 -0.000000022 30 6 -0.000000167 -0.000000721 0.000000277 31 6 -0.000000059 -0.000002289 -0.000000141 32 1 0.000000587 0.000001802 -0.000000233 33 1 -0.000001330 0.000002664 -0.000000369 34 1 0.000000424 -0.000000666 0.000000110 35 1 -0.000002274 -0.000001686 0.000000406 36 1 -0.000000560 0.000000896 -0.000000010 37 1 0.000002269 -0.000001313 -0.000000038 38 1 0.000001896 -0.000001571 0.000000103 39 1 0.000001559 -0.000002197 0.000000219 40 1 -0.000001120 -0.000001054 0.000000315 41 1 -0.000000799 -0.000000589 0.000000286 42 1 -0.000000672 0.000002166 -0.000000347 43 1 0.000000473 0.000002510 -0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003056 RMS 0.000001113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000351 RMS 0.000000105 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= 2.23D-11 DEPred=-3.46D-11 R=-6.44D-01 Trust test=-6.44D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.27838072D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43364 0.56636 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002767 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 -0.00000 0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60751 -0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 -0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 0.00000 0.00000 0.00000 0.00000 2.86561 R19 2.05488 -0.00000 -0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 0.00000 0.00000 2.93679 R22 2.78272 -0.00000 0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 -0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 -0.00000 -0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 -0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 -0.00000 -0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 -0.00000 -0.00000 0.00000 -0.00000 2.05640 R31 2.51117 -0.00000 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-0.00000 -0.00001 0.01829 D91 0.00747 -0.00000 -0.00000 -0.00000 -0.00000 0.00747 D92 -3.12400 -0.00000 -0.00001 -0.00000 -0.00001 -3.12401 D93 3.13492 0.00000 0.00000 0.00000 0.00000 3.13492 D94 -0.00542 0.00000 0.00000 0.00000 0.00000 -0.00541 D95 -0.00598 0.00000 0.00000 -0.00000 0.00000 -0.00597 D96 3.13687 -0.00000 0.00000 -0.00000 0.00000 3.13687 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 -0.00000 0.00000 -0.00000 -3.14053 D99 3.12776 0.00000 0.00001 0.00000 0.00001 3.12776 D100 -0.00893 0.00000 0.00000 0.00000 0.00000 -0.00893 D101 -0.00136 0.00000 0.00000 -0.00000 0.00000 -0.00136 D102 -3.14008 0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D103 3.13537 0.00000 0.00000 -0.00000 0.00000 3.13537 D104 -0.00336 0.00000 0.00000 -0.00000 0.00000 -0.00335 D105 0.00283 0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14003 0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 -0.00000 0.00000 -0.00000 0.00089 D110 3.14121 0.00000 -0.00000 0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.112042D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584614 5.330259 7.265207 2 9 0 -1.125405 7.963699 3.821202 3 9 0 3.877739 9.621048 3.833809 4 8 0 3.100374 5.639141 4.899510 5 1 0 3.273658 5.388918 3.970146 6 7 0 5.295552 7.402831 0.961022 7 7 0 4.412859 6.002095 2.487228 8 7 0 4.967164 7.072484 3.096492 9 7 0 2.037916 7.548856 8.475192 10 7 0 -0.336813 9.378612 15.477739 11 6 0 4.632013 6.248136 1.207804 12 6 0 5.484380 7.896132 2.171191 13 6 0 4.926706 7.188435 4.545416 14 6 0 3.519860 6.944313 5.056014 15 6 0 2.407647 8.020048 4.911260 16 6 0 1.048164 7.531994 4.566378 17 6 0 0.103996 8.391368 4.139976 18 6 0 0.340302 9.823181 4.264335 19 6 0 1.629417 10.191018 4.202196 20 6 0 2.656483 9.360467 4.347700 21 6 0 3.044775 7.597278 6.287414 22 6 0 2.261842 6.935263 7.351265 23 6 0 0.958158 5.544113 8.847034 24 6 0 1.299525 6.773126 9.341384 25 6 0 0.947518 7.316332 10.666805 26 6 0 0.338458 6.517488 11.643125 27 6 0 0.004432 7.043543 12.880779 28 6 0 0.282815 8.386619 13.160062 29 6 0 0.896281 9.193170 12.195940 30 6 0 1.224902 8.657247 10.959759 31 6 0 -0.060421 8.936576 14.444088 32 1 0 4.301004 5.570806 0.434171 33 1 0 5.970560 8.826966 2.424560 34 1 0 0.817715 6.479367 4.673695 35 1 0 -0.478008 10.458601 4.597186 36 1 0 3.667906 8.390598 6.688355 37 1 0 0.377274 4.763389 9.315534 38 1 0 0.129800 5.472097 11.442482 39 1 0 -0.465970 6.422455 13.634650 40 1 0 1.110166 10.232269 12.419943 41 1 0 1.700060 9.271606 10.204281 42 1 0 5.298552 8.173755 4.816171 43 1 0 5.571027 6.420302 4.982500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112766 0.000000 3 F 5.953468 5.270523 0.000000 4 O 2.826563 4.942016 4.194711 0.000000 5 H 3.703206 5.099356 4.277198 0.977934 0.000000 6 N 7.603247 7.051517 3.896613 4.841601 4.147135 7 N 5.592801 6.024927 3.898263 2.770101 1.967946 8 N 5.644039 6.199908 2.868041 2.964836 2.542760 9 N 2.567434 5.642545 5.405679 4.190624 5.146633 10 N 9.355572 11.768548 12.385570 11.734429 12.703458 11 C 6.842607 6.551402 4.340665 4.042955 3.195922 12 C 6.909478 6.812955 2.884602 4.268632 3.796005 13 C 4.692511 6.144393 2.743050 2.420988 2.510332 14 C 3.351250 4.913491 2.964249 1.379832 1.912845 15 C 3.667890 3.697817 2.425958 2.479663 2.925494 16 C 3.524074 2.337960 3.592673 2.811661 3.146599 17 C 4.618408 1.340128 3.980828 4.138832 4.369245 18 C 5.544357 2.408805 3.569267 5.052488 5.324830 19 C 5.745522 3.563025 2.348516 4.834206 5.081096 20 C 5.089531 4.065814 1.350353 3.788113 4.036911 21 C 2.868366 4.858689 3.287803 2.400765 3.209201 22 C 1.744156 4.999247 4.711376 2.897269 3.853169 23 C 1.714746 5.954378 7.090682 4.492334 5.400894 24 C 2.544337 6.145743 6.715000 4.925366 5.887566 25 C 3.990143 7.181808 7.783813 6.380396 7.346502 26 C 4.704103 8.088072 9.118334 7.340029 8.292387 27 C 6.080046 9.176009 10.173186 8.675129 9.634573 28 C 6.766486 9.453901 10.071062 9.150082 10.118592 29 C 6.301429 8.702589 8.888048 8.409937 9.369521 30 C 4.984772 7.547446 7.664569 7.025167 7.983361 31 C 8.200487 10.720372 11.338237 10.581241 11.550126 32 H 7.355250 6.829629 5.304824 4.624439 3.686685 33 H 7.409140 7.283444 2.645080 4.952331 4.634900 34 H 2.936753 2.589537 4.465346 2.442847 2.777717 35 H 6.137804 2.691804 4.500753 6.010276 6.337969 36 H 3.746803 5.601664 3.115521 3.330551 4.068681 37 H 2.445987 6.533583 8.117846 5.261510 6.111751 38 H 4.425633 8.115881 9.442073 7.187677 8.107192 39 H 6.779940 9.955604 11.187283 9.467580 10.414205 40 H 7.129242 9.169652 9.041833 9.034083 9.976863 41 H 4.917895 7.101941 6.741462 6.579991 7.511052 42 H 5.279828 6.503946 2.253531 3.356069 3.545598 43 H 4.721274 6.969425 3.798880 2.592533 2.714133 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191231 6.624843 6.143113 0.000000 10 N 15.695934 14.237754 13.665492 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825352 15.431143 12 C 1.320421 2.198957 1.342420 7.192993 14.599598 13 C 3.609695 2.430552 1.454119 4.890619 12.329525 14 C 4.486901 2.878174 2.439435 3.775236 11.375944 15 C 4.932072 3.737505 3.277558 3.613909 11.001284 16 C 5.572753 4.240829 4.210733 4.032210 11.152846 17 C 6.167270 5.196778 5.145748 4.821200 11.389198 18 C 6.428412 5.860421 5.507998 5.077969 11.242623 19 C 5.632029 5.313731 4.699829 5.040475 11.474491 20 C 4.718751 4.221951 3.484197 4.549807 11.525533 21 C 5.785694 4.342543 3.762043 2.408834 9.953410 22 C 7.089233 5.399679 5.043876 1.299943 8.874827 23 C 9.190049 7.252023 7.174732 2.307193 7.768307 24 C 9.305656 7.567483 7.248439 1.377413 6.864475 25 C 10.635559 8.980049 8.574768 2.458903 5.389582 26 C 11.809486 10.034781 9.735393 3.740011 4.831799 27 C 13.046289 11.337757 10.970953 4.878483 3.509017 28 C 13.225429 11.689851 11.177903 5.072498 2.596077 29 C 12.197634 10.807792 10.191631 4.225052 3.510714 30 C 10.868233 9.433805 8.851382 2.839471 4.834405 31 C 14.588759 13.099157 12.550672 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584421 16.196225 33 H 2.150754 3.226493 2.129907 7.328670 14.507679 34 H 5.889631 4.234795 4.478536 4.133289 11.245707 35 H 7.476190 6.944995 6.585421 5.462180 10.934933 36 H 6.035500 4.889720 4.040664 2.560895 9.709131 37 H 10.047586 8.027833 8.066939 3.350035 7.731945 38 H 11.843722 9.940929 9.778388 4.093733 5.635768 39 H 13.956258 12.175578 11.874100 5.844505 3.486047 40 H 12.523180 11.289862 10.572956 4.860296 3.488925 41 H 10.092459 8.809193 8.125931 2.464095 5.654172 42 H 3.931476 3.305228 2.068794 4.940717 12.119326 43 H 4.148919 2.782558 2.084950 5.094645 12.401783 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065743 3.617666 1.516418 0.000000 15 C 4.669375 4.121847 2.677888 1.554084 0.000000 16 C 5.076641 5.054654 3.893785 2.587352 1.485036 17 C 5.804655 5.750644 4.986980 3.821154 2.457552 18 C 6.367269 5.878461 5.296791 4.361677 2.818459 19 C 5.790361 4.924655 4.472742 3.852775 2.412783 20 C 4.842341 3.857262 3.148130 2.661752 1.475208 21 C 5.490168 4.794192 2.596801 1.472554 1.574315 22 C 6.620571 6.175855 3.877935 2.617416 2.674256 23 C 8.505921 8.401521 6.079234 4.784841 4.870482 24 C 8.805465 8.377698 6.027457 4.829450 4.733788 25 C 10.207313 9.648562 7.302171 6.183552 5.979422 26 C 11.287298 10.867323 8.478188 7.327587 7.201197 27 C 12.581952 12.060349 9.681325 8.578754 8.381064 28 C 12.897484 12.167668 9.859690 8.845016 8.525962 29 C 11.973640 11.100836 8.876587 7.932154 7.531733 30 C 10.607207 9.795988 7.550136 6.561644 6.195906 31 C 14.298456 13.507455 11.221013 10.243215 9.889701 32 H 1.080210 3.134448 4.462126 4.884480 5.443153 33 H 3.150011 1.080287 2.876186 4.058925 4.419179 34 H 5.158947 5.481561 4.171695 2.768380 2.226661 35 H 7.438296 6.928331 6.317246 5.342629 3.791066 36 H 5.962892 4.893755 2.760789 2.185908 2.209893 37 H 9.275913 9.324069 7.023689 5.725014 5.841736 38 H 11.208068 10.977446 8.574710 7.378814 7.371398 39 H 13.433031 12.999588 10.596314 9.473763 9.322420 40 H 12.409221 11.385438 9.264938 8.416931 7.934589 41 H 9.933494 8.985741 6.839122 5.935707 5.484810 42 H 4.143982 2.665994 1.087397 2.175500 2.896550 43 H 3.893548 3.176325 1.093718 2.118319 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359983 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726962 4.044955 3.616470 2.649923 22 C 3.095917 4.133875 4.643439 4.573460 3.880561 23 C 4.720571 5.567122 6.300262 6.604456 6.139452 24 C 4.841462 5.576975 5.999948 6.180782 5.785546 25 C 6.105068 6.668338 6.902509 7.107741 6.857852 26 C 7.184237 7.737161 8.085429 8.398144 8.165721 27 C 8.393880 8.844670 9.059929 9.373632 9.231194 28 C 8.669922 9.021860 9.011159 9.236480 9.178257 29 C 7.809788 8.134443 7.975988 8.089075 8.044947 30 C 6.494055 6.916398 6.853512 6.941235 6.801710 31 C 10.038474 10.319835 10.226144 10.455885 10.464143 32 H 5.612697 6.269246 6.959886 6.533127 5.690491 33 H 5.522166 6.127722 6.006415 4.885299 3.868617 34 H 1.082889 2.109503 3.402440 3.828515 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478941 4.381289 4.359027 3.684825 2.728055 37 H 5.538028 6.326399 7.149649 7.561299 7.141939 38 H 7.236531 7.864440 8.396550 8.771477 8.475817 39 H 9.260521 9.713409 10.000891 10.371302 10.228835 40 H 8.305047 8.541612 8.202072 8.234239 8.265122 41 H 5.936090 6.332300 6.118507 6.072506 5.934827 42 H 4.305816 5.242901 5.254462 4.231887 2.933987 43 H 4.676035 5.872254 6.281387 5.510305 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475033 0.000000 26 C 6.097027 4.721653 3.024833 2.507392 1.400824 27 C 7.281674 5.973538 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209428 4.268414 2.793506 29 C 6.486415 5.516682 4.953243 3.764001 2.421446 30 C 5.125064 4.130581 3.771785 2.484877 1.400292 31 C 8.829909 7.726985 6.623694 5.706799 4.231902 32 H 6.320218 7.339354 9.052712 9.475912 10.908691 33 H 4.999399 6.450237 8.783477 8.595306 9.769728 34 H 2.968772 3.076154 4.279156 4.701676 6.052662 35 H 4.842936 5.244582 6.654019 6.264963 6.981852 36 H 1.085542 2.129428 4.483872 3.906918 4.937877 37 H 4.931126 3.482383 1.080023 2.211393 2.944253 38 H 6.291916 4.839888 2.725384 2.734144 2.161374 39 H 8.227237 6.869124 5.071578 4.655328 3.406622 40 H 6.949374 6.155331 5.896405 4.634549 3.406264 41 H 4.466932 3.730121 4.035684 2.673466 2.145541 42 H 2.752525 4.145138 6.480887 6.199317 7.341430 43 H 3.077340 4.102064 6.081191 6.113107 7.381804 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926384 13.249436 13.639024 12.769216 11.391950 33 H 11.047000 12.169955 12.157112 11.016455 9.767277 34 H 6.985993 8.266556 8.714479 7.997191 6.665100 35 H 8.114447 8.972919 8.842783 7.825027 6.828405 36 H 6.256478 7.319954 7.303551 6.217678 4.927907 37 H 2.914799 4.248421 5.283665 5.309338 4.310925 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872800 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083495 42 H 8.599597 9.713032 9.737734 8.653334 7.387291 43 H 8.470723 9.682883 9.934994 9.031930 7.721421 31 32 33 34 35 31 C 0.000000 32 H 15.054176 0.000000 33 H 13.448189 4.165531 0.000000 34 H 10.112842 5.561686 6.092753 0.000000 35 H 9.972583 8.003761 6.997612 4.185577 0.000000 36 H 8.622639 6.889620 4.865448 3.979352 5.083132 37 H 6.626396 9.743008 9.761304 4.968424 7.445116 38 H 4.587857 11.772494 11.255779 6.877812 8.490744 39 H 2.672164 14.060655 13.148260 9.052613 9.897796 40 H 2.673248 13.250261 11.202946 8.612442 7.985552 41 H 4.602988 10.766424 8.885884 6.257995 6.131268 42 H 11.045238 5.193493 2.568673 4.792614 6.215877 43 H 11.294533 4.798114 3.534787 4.763698 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557606 0.000000 38 H 6.605874 2.255531 0.000000 39 H 8.319468 4.703013 2.462463 0.000000 40 H 6.541016 6.331124 4.957396 4.298186 0.000000 41 H 4.124358 4.781596 4.293615 4.957498 2.485962 42 H 2.492208 7.489583 8.827398 10.679998 8.921738 43 H 3.227053 6.963880 8.499260 10.550121 9.473433 41 42 43 41 H 0.000000 42 H 6.571617 0.000000 43 H 7.097980 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256895 0.0636733 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7052532785 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000037 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1043 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1742. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3152 488. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001566 -0.000000441 -0.000000102 2 9 -0.000000542 -0.000001941 0.000000426 3 9 -0.000001685 0.000001387 -0.000000113 4 8 0.000001132 0.000000811 -0.000000283 5 1 0.000001142 0.000000975 -0.000000227 6 7 -0.000000484 0.000002477 -0.000000284 7 7 0.000000506 0.000001789 -0.000000334 8 7 0.000000038 0.000002137 -0.000000371 9 7 0.000000137 -0.000000179 0.000000092 10 7 -0.000000212 -0.000002231 0.000000494 11 6 0.000000234 0.000002118 -0.000000446 12 6 -0.000000893 0.000002607 -0.000000459 13 6 0.000000026 0.000002023 -0.000000381 14 6 0.000000088 0.000000752 -0.000000250 15 6 -0.000000456 0.000000506 0.000000113 16 6 -0.000000182 -0.000000591 0.000000145 17 6 -0.000000915 -0.000001364 0.000000268 18 6 -0.000001822 -0.000000820 0.000000357 19 6 -0.000001987 -0.000000381 0.000000327 20 6 -0.000001597 0.000000541 0.000000011 21 6 -0.000000053 0.000000689 -0.000000298 22 6 0.000000435 -0.000000024 -0.000000029 23 6 0.000001593 -0.000000901 0.000000032 24 6 0.000000849 -0.000000718 0.000000082 25 6 0.000000643 -0.000001092 0.000000052 26 6 0.000001262 -0.000001509 0.000000124 27 6 0.000001041 -0.000001963 0.000000192 28 6 0.000000194 -0.000001639 0.000000338 29 6 -0.000000417 -0.000001197 0.000000150 30 6 -0.000000242 -0.000000922 0.000000213 31 6 -0.000000044 -0.000002049 0.000000265 32 1 0.000000599 0.000001856 -0.000000339 33 1 -0.000001341 0.000002823 -0.000000344 34 1 0.000000467 -0.000000735 0.000000089 35 1 -0.000002220 -0.000001642 0.000000480 36 1 -0.000000539 0.000001004 -0.000000059 37 1 0.000002188 -0.000001356 -0.000000001 38 1 0.000001944 -0.000001662 0.000000105 39 1 0.000001580 -0.000002216 0.000000236 40 1 -0.000001152 -0.000001072 0.000000307 41 1 -0.000000778 -0.000000541 0.000000190 42 1 -0.000000655 0.000002250 -0.000000314 43 1 0.000000552 0.000002440 -0.000000454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002823 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 0.000000119 RMS 0.000000030 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= -2.27D-11 DEPred=-4.11D-11 R= 5.53D-01 Trust test= 5.53D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-8.03467829D-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= 1.60441047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 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0.00000 -0.00000 -0.00000 2.09585 A7 2.27656 0.00000 0.00000 0.00000 0.00000 2.27656 A8 1.95004 -0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 0.00000 0.00000 -0.00000 -0.00000 2.00036 A10 2.15819 0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 -0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 -0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97809 -0.00000 0.00000 0.00000 0.00000 1.97809 A22 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A24 2.11901 -0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-8.796261D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584610 5.330261 7.265206 2 9 0 -1.125406 7.963703 3.821204 3 9 0 3.877738 9.621048 3.833805 4 8 0 3.100372 5.639142 4.899509 5 1 0 3.273658 5.388918 3.970146 6 7 0 5.295556 7.402826 0.961023 7 7 0 4.412862 6.002092 2.487229 8 7 0 4.967166 7.072483 3.096493 9 7 0 2.037915 7.548857 8.475191 10 7 0 -0.336809 9.378609 15.477741 11 6 0 4.632018 6.248131 1.207806 12 6 0 5.484382 7.896130 2.171191 13 6 0 4.926706 7.188435 4.545417 14 6 0 3.519858 6.944313 5.056013 15 6 0 2.407646 8.020050 4.911258 16 6 0 1.048163 7.531997 4.566377 17 6 0 0.103995 8.391372 4.139977 18 6 0 0.340303 9.823185 4.264337 19 6 0 1.629417 10.191019 4.202197 20 6 0 2.656483 9.360468 4.347699 21 6 0 3.044773 7.597279 6.287413 22 6 0 2.261840 6.935264 7.351264 23 6 0 0.958155 5.544114 8.847032 24 6 0 1.299523 6.773127 9.341383 25 6 0 0.947517 7.316332 10.666804 26 6 0 0.338464 6.517486 11.643127 27 6 0 0.004438 7.043540 12.880781 28 6 0 0.282816 8.386617 13.160063 29 6 0 0.896277 9.193170 12.195939 30 6 0 1.224896 8.657248 10.959757 31 6 0 -0.060418 8.936574 14.444089 32 1 0 4.301010 5.570799 0.434173 33 1 0 5.970561 8.826965 2.424559 34 1 0 0.817713 6.479369 4.673694 35 1 0 -0.478007 10.458604 4.597189 36 1 0 3.667905 8.390598 6.688354 37 1 0 0.377269 4.763391 9.315532 38 1 0 0.129810 5.472094 11.442485 39 1 0 -0.465959 6.422451 13.634654 40 1 0 1.110157 10.232271 12.419940 41 1 0 1.700050 9.271609 10.204277 42 1 0 5.298551 8.173756 4.816170 43 1 0 5.571026 6.420304 4.982502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112764 0.000000 3 F 5.953469 5.270523 0.000000 4 O 2.826563 4.942017 4.194711 0.000000 5 H 3.703207 5.099360 4.277198 0.977934 0.000000 6 N 7.603247 7.051523 3.896613 4.841600 4.147134 7 N 5.592801 6.024934 3.898264 2.770100 1.967946 8 N 5.644039 6.199912 2.868042 2.964836 2.542759 9 N 2.567434 5.642544 5.405682 4.190624 5.146633 10 N 9.355571 11.768548 12.385574 11.734429 12.703458 11 C 6.842607 6.551410 4.340665 4.042955 3.195921 12 C 6.909478 6.812959 2.884602 4.268632 3.796004 13 C 4.692511 6.144395 2.743051 2.420989 2.510332 14 C 3.351251 4.913491 2.964250 1.379832 1.912845 15 C 3.667890 3.697818 2.425958 2.479663 2.925495 16 C 3.524073 2.337960 3.592672 2.811661 3.146602 17 C 4.618406 1.340128 3.980827 4.138833 4.369248 18 C 5.544356 2.408805 3.569267 5.052489 5.324832 19 C 5.745520 3.563025 2.348516 4.834206 5.081097 20 C 5.089531 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858688 3.287805 2.400765 3.209201 22 C 1.744156 4.999245 4.711378 2.897269 3.853170 23 C 1.714746 5.954376 7.090684 4.492334 5.400894 24 C 2.544337 6.145742 6.715003 4.925366 5.887566 25 C 3.990143 7.181807 7.783816 6.380395 7.346502 26 C 4.704102 8.088074 9.118337 7.340028 8.292386 27 C 6.080046 9.176012 10.173189 8.675128 9.634573 28 C 6.766485 9.453901 10.071066 9.150082 10.118592 29 C 6.301428 8.702585 8.888052 8.409937 9.369522 30 C 4.984771 7.547442 7.664573 7.025168 7.983362 31 C 8.200486 10.720372 11.338241 10.581241 11.550126 32 H 7.355250 6.829639 5.304825 4.624439 3.686684 33 H 7.409140 7.283446 2.645080 4.952330 4.634899 34 H 2.936752 2.589537 4.465346 2.442848 2.777719 35 H 6.137801 2.691804 4.500753 6.010276 6.337972 36 H 3.746803 5.601663 3.115524 3.330551 4.068681 37 H 2.445987 6.533581 8.117848 5.261510 6.111752 38 H 4.425633 8.115887 9.442076 7.187676 8.107191 39 H 6.779940 9.955609 11.187286 9.467579 10.414204 40 H 7.129242 9.169646 9.041837 9.034084 9.976864 41 H 4.917895 7.101933 6.741465 6.579992 7.511054 42 H 5.279828 6.503945 2.253532 3.356069 3.545598 43 H 4.721275 6.969426 3.798880 2.592533 2.714133 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624843 6.143113 0.000000 10 N 15.695935 14.237754 13.665492 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431144 12 C 1.320421 2.198957 1.342420 7.192993 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329524 14 C 4.486902 2.878174 2.439435 3.775236 11.375944 15 C 4.932074 3.737507 3.277560 3.613909 11.001285 16 C 5.572756 4.240833 4.210735 4.032211 11.152847 17 C 6.167275 5.196785 5.145751 4.821199 11.389199 18 C 6.428418 5.860427 5.508002 5.077967 11.242623 19 C 5.632034 5.313736 4.699831 5.040474 11.474492 20 C 4.718754 4.221955 3.484199 4.549808 11.525536 21 C 5.785695 4.342544 3.762044 2.408834 9.953410 22 C 7.089233 5.399679 5.043876 1.299943 8.874827 23 C 9.190049 7.252023 7.174732 2.307193 7.768306 24 C 9.305657 7.567483 7.248439 1.377413 6.864474 25 C 10.635560 8.980050 8.574768 2.458903 5.389582 26 C 11.809486 10.034780 9.735392 3.740010 4.831800 27 C 13.046289 11.337757 10.970952 4.878483 3.509017 28 C 13.225430 11.689851 11.177903 5.072498 2.596077 29 C 12.197636 10.807793 10.191632 4.225052 3.510715 30 C 10.868235 9.433806 8.851383 2.839471 4.834405 31 C 14.588760 13.099157 12.550672 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196226 33 H 2.150754 3.226493 2.129907 7.328671 14.507680 34 H 5.889633 4.234798 4.478537 4.133289 11.245709 35 H 7.476197 6.945001 6.585424 5.462178 10.934932 36 H 6.035501 4.889721 4.040665 2.560895 9.709131 37 H 10.047587 8.027833 8.066939 3.350035 7.731945 38 H 11.843721 9.940928 9.778386 4.093732 5.635768 39 H 13.956258 12.175577 11.874099 5.844504 3.486047 40 H 12.523183 11.289863 10.572958 4.860297 3.488925 41 H 10.092461 8.809195 8.125934 2.464095 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119325 43 H 4.148920 2.782558 2.084950 5.094642 12.401779 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617666 1.516418 0.000000 15 C 4.669378 4.121848 2.677888 1.554084 0.000000 16 C 5.076645 5.054656 3.893786 2.587352 1.485036 17 C 5.804662 5.750647 4.986981 3.821155 2.457552 18 C 6.367277 5.878465 5.296792 4.361677 2.818459 19 C 5.790368 4.924658 4.472742 3.852774 2.412783 20 C 4.842345 3.857263 3.148130 2.661752 1.475209 21 C 5.490169 4.794193 2.596801 1.472554 1.574314 22 C 6.620572 6.175856 3.877935 2.617416 2.674256 23 C 8.505921 8.401521 6.079234 4.784841 4.870482 24 C 8.805466 8.377699 6.027456 4.829450 4.733789 25 C 10.207314 9.648562 7.302170 6.183552 5.979423 26 C 11.287298 10.867323 8.478185 7.327586 7.201199 27 C 12.581952 12.060349 9.681323 8.578754 8.381066 28 C 12.897486 12.167669 9.859689 8.845016 8.525963 29 C 11.973641 11.100837 8.876587 7.932154 7.531734 30 C 10.607209 9.795989 7.550137 6.561645 6.195906 31 C 14.298457 13.507456 11.221012 10.243215 9.889703 32 H 1.080210 3.134448 4.462126 4.884481 5.443157 33 H 3.150011 1.080287 2.876186 4.058924 4.419180 34 H 5.158951 5.481562 4.171696 2.768380 2.226661 35 H 7.438304 6.928335 6.317247 5.342629 3.791066 36 H 5.962893 4.893756 2.760789 2.185908 2.209893 37 H 9.275914 9.324069 7.023689 5.725015 5.841736 38 H 11.208068 10.977444 8.574706 7.378813 7.371400 39 H 13.433031 12.999587 10.596311 9.473762 9.322422 40 H 12.409224 11.385441 9.264939 8.416932 7.934589 41 H 9.933497 8.985744 6.839124 5.935708 5.484810 42 H 4.143983 2.665994 1.087397 2.175500 2.896549 43 H 3.893548 3.176325 1.093718 2.118319 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726961 4.044954 3.616469 2.649923 22 C 3.095916 4.133873 4.643437 4.573459 3.880562 23 C 4.720571 5.567121 6.300261 6.604455 6.139452 24 C 4.841462 5.576974 5.999947 6.180782 5.785547 25 C 6.105068 6.668337 6.902508 7.107740 6.857853 26 C 7.184239 7.737163 8.085431 8.398146 8.165723 27 C 8.393883 8.844672 9.059931 9.373634 9.231197 28 C 8.669923 9.021860 9.011158 9.236480 9.178259 29 C 7.809787 8.134440 7.975985 8.089073 8.044948 30 C 6.494054 6.916395 6.853508 6.941233 6.801711 31 C 10.038475 10.319836 10.226144 10.455885 10.464145 32 H 5.612702 6.269254 6.959895 6.533135 5.690496 33 H 5.522167 6.127723 6.006417 4.885301 3.868617 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381288 4.359026 3.684824 2.728056 37 H 5.538028 6.326397 7.149647 7.561298 7.141940 38 H 7.236535 7.864444 8.396554 8.771480 8.475820 39 H 9.260524 9.713413 10.000895 10.371305 10.228838 40 H 8.305045 8.541608 8.202067 8.234236 8.265122 41 H 5.936087 6.332294 6.118500 6.072502 5.934827 42 H 4.305815 5.242900 5.254461 4.231886 2.933985 43 H 4.676035 5.872255 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097027 4.721653 3.024833 2.507391 1.400824 27 C 7.281673 5.973537 4.407832 3.778585 2.421881 28 C 7.448811 6.305958 5.209428 4.268414 2.793506 29 C 6.486415 5.516682 4.953243 3.764001 2.421446 30 C 5.125064 4.130582 3.771784 2.484877 1.400292 31 C 8.829909 7.726985 6.623694 5.706798 4.231902 32 H 6.320219 7.339355 9.052712 9.475913 10.908692 33 H 4.999400 6.450237 8.783478 8.595307 9.769728 34 H 2.968772 3.076154 4.279157 4.701677 6.052663 35 H 4.842934 5.244580 6.654017 6.264961 6.981850 36 H 1.085542 2.129428 4.483872 3.906918 4.937876 37 H 4.931126 3.482383 1.080023 2.211393 2.944253 38 H 6.291915 4.839887 2.725384 2.734144 2.161374 39 H 8.227236 6.869124 5.071578 4.655328 3.406622 40 H 6.949375 6.155332 5.896404 4.634549 3.406264 41 H 4.466933 3.730121 4.035683 2.673466 2.145541 42 H 2.752525 4.145138 6.480887 6.199317 7.341429 43 H 3.077339 4.102063 6.081190 6.113105 7.381801 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249436 13.639025 12.769218 11.391952 33 H 11.047000 12.169955 12.157112 11.016457 9.767279 34 H 6.985996 8.266559 8.714481 7.997191 6.665099 35 H 8.114448 8.972921 8.842781 7.825022 6.828399 36 H 6.256477 7.319952 7.303551 6.217679 4.927908 37 H 2.914799 4.248421 5.283664 5.309337 4.310925 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872800 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083495 42 H 8.599595 9.713030 9.737733 8.653335 7.387292 43 H 8.470718 9.682878 9.934991 9.031928 7.721420 31 32 33 34 35 31 C 0.000000 32 H 15.054177 0.000000 33 H 13.448190 4.165531 0.000000 34 H 10.112843 5.561690 6.092754 0.000000 35 H 9.972582 8.003771 6.997614 4.185577 0.000000 36 H 8.622639 6.889621 4.865448 3.979352 5.083130 37 H 6.626396 9.743008 9.761304 4.968424 7.445113 38 H 4.587857 11.772493 11.255777 6.877816 8.490748 39 H 2.672164 14.060655 13.148259 9.052617 9.897800 40 H 2.673248 13.250264 11.202948 8.612440 7.985544 41 H 4.602988 10.766426 8.885887 6.257993 6.131258 42 H 11.045237 5.193493 2.568674 4.792614 6.215875 43 H 11.294530 4.798114 3.534787 4.763699 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605872 2.255532 0.000000 39 H 8.319466 4.703013 2.462463 0.000000 40 H 6.541018 6.331123 4.957396 4.298186 0.000000 41 H 4.124361 4.781595 4.293615 4.957498 2.485962 42 H 2.492207 7.489583 8.827395 10.679995 8.921740 43 H 3.227051 6.963879 8.499253 10.550115 9.473432 41 42 43 41 H 0.000000 42 H 6.571620 0.000000 43 H 7.097981 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256894 0.0636733 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7051245951 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000008 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1446. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2466 1674. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1446. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2492 2415. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 2 cycles NFock= 2 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 0.000001579 -0.000000424 -0.000000104 2 9 -0.000000565 -0.000001965 0.000000410 3 9 -0.000001728 0.000001374 -0.000000070 4 8 0.000001125 0.000000805 -0.000000300 5 1 0.000001131 0.000000951 -0.000000233 6 7 -0.000000510 0.000002473 -0.000000374 7 7 0.000000512 0.000001796 -0.000000377 8 7 -0.000000026 0.000002062 -0.000000332 9 7 0.000000160 -0.000000169 0.000000019 10 7 -0.000000231 -0.000002228 0.000000476 11 6 0.000000209 0.000002124 -0.000000365 12 6 -0.000000820 0.000002610 -0.000000437 13 6 0.000000018 0.000002055 -0.000000328 14 6 0.000000104 0.000000804 -0.000000198 15 6 -0.000000460 0.000000509 0.000000101 16 6 -0.000000182 -0.000000615 0.000000147 17 6 -0.000000922 -0.000001298 0.000000290 18 6 -0.000001780 -0.000000875 0.000000335 19 6 -0.000002029 -0.000000328 0.000000290 20 6 -0.000001546 0.000000532 0.000000008 21 6 -0.000000019 0.000000682 -0.000000249 22 6 0.000000457 -0.000000004 -0.000000036 23 6 0.000001610 -0.000000958 0.000000022 24 6 0.000000830 -0.000000706 0.000000067 25 6 0.000000639 -0.000001070 0.000000065 26 6 0.000001246 -0.000001544 0.000000153 27 6 0.000001030 -0.000001861 0.000000215 28 6 0.000000178 -0.000001615 0.000000351 29 6 -0.000000449 -0.000001237 0.000000259 30 6 -0.000000231 -0.000000902 0.000000224 31 6 0.000000015 -0.000002093 0.000000180 32 1 0.000000593 0.000001871 -0.000000355 33 1 -0.000001329 0.000002860 -0.000000339 34 1 0.000000469 -0.000000745 0.000000087 35 1 -0.000002214 -0.000001636 0.000000479 36 1 -0.000000561 0.000000984 -0.000000082 37 1 0.000002183 -0.000001366 0.000000006 38 1 0.000001916 -0.000001657 0.000000086 39 1 0.000001546 -0.000002206 0.000000207 40 1 -0.000001120 -0.000001108 0.000000307 41 1 -0.000000732 -0.000000549 0.000000186 42 1 -0.000000654 0.000002237 -0.000000323 43 1 0.000000558 0.000002429 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002860 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 0.000000151 RMS 0.000000034 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 Trust test= 0.00D+00 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.91962905D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 0.00000 0.00000 2.93680 R22 2.78272 -0.00000 0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 0.00000 0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 -0.00000 0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 -0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 0.00000 0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 -0.00000 0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 -0.00000 0.00000 -0.00000 -0.00000 2.51117 R32 2.79208 0.00000 0.00000 0.00000 0.00000 2.79208 R33 2.05138 -0.00000 0.00000 -0.00000 -0.00000 2.05138 R34 2.58512 0.00000 0.00000 0.00000 0.00000 2.58512 R35 2.04095 -0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 -0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 -0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 -0.00000 -0.00000 2.64318 R44 2.71818 -0.00000 0.00000 -0.00000 -0.00000 2.71818 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 -0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 0.00000 0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 -0.00000 0.00000 0.00000 0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27656 0.00000 0.00000 -0.00000 -0.00000 2.27656 A8 1.95004 0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 -0.00000 0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 0.00000 0.00000 -0.00000 -0.00000 1.87436 A20 1.91286 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97809 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00005 0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 -0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 -0.00000 0.00000 -0.00000 -0.00000 2.10540 A26 2.03678 -0.00000 0.00000 -0.00000 -0.00000 2.03678 A27 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 1.94370 -0.00000 0.00000 0.00000 0.00000 1.94370 A29 2.07743 -0.00000 0.00000 -0.00000 -0.00000 2.07743 A30 2.10560 0.00000 0.00000 0.00000 0.00000 2.10561 A31 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A32 2.08434 -0.00000 0.00000 0.00000 0.00000 2.08434 A33 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11192 0.00000 0.00000 0.00000 0.00000 2.11192 A35 2.07472 -0.00000 0.00000 -0.00000 -0.00000 2.07472 A36 2.07919 -0.00000 0.00000 0.00000 0.00000 2.07919 A37 2.00572 -0.00000 0.00000 -0.00000 -0.00000 2.00572 A38 2.06932 -0.00000 0.00000 -0.00000 -0.00000 2.06932 A39 2.18519 0.00000 0.00000 0.00000 0.00000 2.18519 A40 2.17251 0.00000 0.00000 0.00000 0.00000 2.17251 A41 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A42 2.13735 -0.00000 0.00000 -0.00000 -0.00000 2.13735 A43 2.07073 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09937 A63 2.07683 -0.00000 0.00000 -0.00000 -0.00000 2.07683 A64 2.08809 -0.00000 0.00000 0.00000 0.00000 2.08809 A65 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A66 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A67 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08921 0.00000 0.00000 0.00000 0.00000 2.08921 A71 2.09062 -0.00000 0.00000 -0.00000 -0.00000 2.09062 A72 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A73 2.10550 0.00000 0.00000 0.00000 0.00000 2.10550 A74 2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A75 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A76 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 A77 3.14170 -0.00000 0.00000 0.00000 0.00000 3.14170 D1 0.01073 0.00000 0.00000 -0.00000 -0.00000 0.01073 D2 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 D3 -0.01208 -0.00000 0.00000 0.00000 0.00000 -0.01207 D4 3.12481 -0.00000 0.00000 0.00001 0.00001 3.12482 D5 -0.87763 0.00000 0.00000 -0.00000 -0.00000 -0.87763 D6 1.67418 0.00000 0.00000 -0.00000 -0.00000 1.67418 D7 2.89446 -0.00000 0.00000 -0.00000 -0.00000 2.89446 D8 -0.00761 -0.00000 0.00000 -0.00000 -0.00000 -0.00761 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00691 0.00000 0.00000 0.00000 0.00000 0.00692 D11 -3.12527 0.00000 0.00000 -0.00000 -0.00000 -3.12527 D12 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D13 3.13387 -0.00000 0.00000 -0.00000 -0.00000 3.13387 D14 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D15 -3.13652 -0.00000 0.00000 -0.00000 -0.00000 -3.13652 D16 -0.00435 -0.00000 0.00000 -0.00000 -0.00000 -0.00436 D17 3.12830 -0.00000 0.00000 0.00000 0.00000 3.12830 D18 -3.13763 0.00000 0.00000 0.00000 0.00000 -3.13763 D19 -0.00497 0.00000 0.00000 0.00001 0.00001 -0.00497 D20 -0.85680 0.00000 0.00000 0.00001 0.00001 -0.85679 D21 -3.00677 0.00000 0.00000 0.00001 0.00001 -3.00676 D22 1.19813 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0.00001 0.00001 -2.56288 D41 2.45533 0.00000 0.00000 0.00000 0.00000 2.45534 D42 -0.06276 0.00000 0.00000 0.00001 0.00001 -0.06275 D43 0.07343 -0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66201 -0.00000 0.00000 -0.00000 -0.00000 2.66200 D45 -2.38777 -0.00000 0.00000 -0.00000 -0.00000 -2.38777 D46 0.20081 -0.00000 0.00000 -0.00000 -0.00000 0.20080 D47 -2.88887 0.00000 0.00000 0.00001 0.00001 -2.88886 D48 0.26727 -0.00000 0.00000 0.00001 0.00001 0.26728 D49 -0.30135 0.00000 0.00000 0.00000 0.00000 -0.30135 D50 2.85479 -0.00000 0.00000 0.00000 0.00000 2.85479 D51 2.27230 0.00000 0.00000 0.00001 0.00001 2.27231 D52 -0.85474 0.00000 0.00000 0.00001 0.00001 -0.85473 D53 0.09959 -0.00000 0.00000 -0.00001 -0.00001 0.09959 D54 3.08419 -0.00000 0.00000 -0.00001 -0.00001 3.08418 D55 -2.44747 0.00000 0.00000 0.00000 0.00000 -2.44747 D56 0.53713 -0.00000 0.00000 -0.00000 -0.00000 0.53713 D57 1.27250 0.00000 0.00000 -0.00000 -0.00000 1.27249 D58 -2.02609 -0.00000 0.00000 -0.00001 -0.00001 -2.02610 D59 -0.19294 -0.00000 0.00000 -0.00000 -0.00000 -0.19294 D60 -2.54970 -0.00000 0.00000 -0.00000 -0.00000 -2.54971 D61 2.32719 -0.00000 0.00000 0.00000 0.00000 2.32719 D62 -0.02958 -0.00000 0.00000 0.00000 0.00000 -0.02958 D63 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D64 -0.20526 -0.00000 0.00000 -0.00000 -0.00000 -0.20527 D65 -0.01857 -0.00000 0.00000 -0.00000 -0.00000 -0.01857 D66 2.92167 0.00000 0.00000 -0.00000 -0.00000 2.92167 D67 -2.82308 -0.00000 0.00000 -0.00000 -0.00000 -2.82308 D68 0.53505 -0.00000 0.00000 -0.00000 -0.00000 0.53505 D69 0.51554 -0.00000 0.00000 -0.00000 -0.00000 0.51554 D70 -2.40952 -0.00000 0.00000 -0.00000 -0.00000 -2.40952 D71 -0.28159 0.00000 0.00000 0.00000 0.00000 -0.28159 D72 2.62697 0.00000 0.00000 0.00000 0.00000 2.62697 D73 2.72278 -0.00000 0.00000 -0.00000 -0.00000 2.72278 D74 -0.25484 -0.00000 0.00000 -0.00000 -0.00000 -0.25484 D75 -0.14203 -0.00000 0.00000 0.00001 0.00001 -0.14202 D76 2.98686 0.00000 0.00000 0.00001 0.00001 2.98687 D77 1.17457 -0.00000 0.00000 0.00001 0.00001 1.17458 D78 -1.97973 0.00000 0.00000 0.00001 0.00001 -1.97972 D79 -2.75468 -0.00000 0.00000 0.00001 0.00001 -2.75466 D80 0.37421 -0.00000 0.00000 0.00001 0.00001 0.37422 D81 0.01156 0.00000 0.00000 -0.00000 -0.00000 0.01156 D82 -3.13830 -0.00000 0.00000 0.00000 0.00000 -3.13830 D83 -3.12483 -0.00000 0.00000 -0.00001 -0.00001 -3.12484 D84 0.00850 -0.00000 0.00000 -0.00001 -0.00001 0.00850 D85 -3.00772 -0.00000 0.00000 -0.00008 -0.00008 -3.00779 D86 0.13459 -0.00000 0.00000 -0.00008 -0.00008 0.13451 D87 0.14249 -0.00000 0.00000 -0.00008 -0.00008 0.14241 D88 -2.99839 -0.00000 0.00000 -0.00008 -0.00008 -2.99847 D89 -3.13342 0.00000 0.00000 -0.00000 -0.00000 -3.13342 D90 0.01829 -0.00000 0.00000 -0.00001 -0.00001 0.01829 D91 0.00747 0.00000 0.00000 -0.00000 -0.00000 0.00747 D92 -3.12401 -0.00000 0.00000 -0.00001 -0.00001 -3.12402 D93 3.13492 -0.00000 0.00000 0.00000 0.00000 3.13493 D94 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D95 -0.00597 0.00000 0.00000 0.00000 0.00000 -0.00597 D96 3.13687 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D99 3.12776 0.00000 0.00000 0.00001 0.00001 3.12777 D100 -0.00893 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13537 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 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 0.000043 0.000004 NO Predicted change in Energy=-2.439727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584650 5.330248 7.265220 2 9 0 -1.125410 7.963665 3.821218 3 9 0 3.877721 9.621049 3.833795 4 8 0 3.100389 5.639142 4.899512 5 1 0 3.273671 5.388921 3.970147 6 7 0 5.295545 7.402840 0.961016 7 7 0 4.412853 6.002108 2.487226 8 7 0 4.967163 7.072496 3.096488 9 7 0 2.037919 7.548858 8.475192 10 7 0 -0.336826 9.378623 15.477731 11 6 0 4.632003 6.248148 1.207801 12 6 0 5.484375 7.896144 2.171183 13 6 0 4.926709 7.188450 4.545411 14 6 0 3.519866 6.944316 5.056014 15 6 0 2.407645 8.020046 4.911265 16 6 0 1.048165 7.531981 4.566391 17 6 0 0.103989 8.391345 4.139986 18 6 0 0.340284 9.823161 4.264333 19 6 0 1.629397 10.191004 4.202190 20 6 0 2.656470 9.360463 4.347696 21 6 0 3.044781 7.597281 6.287415 22 6 0 2.261856 6.935261 7.351269 23 6 0 0.958191 5.544101 8.847045 24 6 0 1.299537 6.773123 9.341388 25 6 0 0.947522 7.316331 10.666805 26 6 0 0.338394 6.517508 11.643101 27 6 0 0.004364 7.043566 12.880752 28 6 0 0.282809 8.386624 13.160058 29 6 0 0.896341 9.193155 12.195961 30 6 0 1.224966 8.657229 10.959782 31 6 0 -0.060431 8.936584 14.444081 32 1 0 4.300990 5.570817 0.434170 33 1 0 5.970559 8.826977 2.424550 34 1 0 0.817722 6.479353 4.673717 35 1 0 -0.478030 10.458577 4.597180 36 1 0 3.667911 8.390602 6.688354 37 1 0 0.377322 4.763368 9.315550 38 1 0 0.129680 5.472133 11.442439 39 1 0 -0.466092 6.422494 13.634603 40 1 0 1.110273 10.232241 12.419981 41 1 0 1.700173 9.271574 10.204323 42 1 0 5.298547 8.173773 4.816163 43 1 0 5.571037 6.420324 4.982496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112775 0.000000 3 F 5.953472 5.270522 0.000000 4 O 2.826562 4.942014 4.194709 0.000000 5 H 3.703207 5.099352 4.277193 0.977935 0.000000 6 N 7.603247 7.051520 3.896606 4.841600 4.147133 7 N 5.592795 6.024915 3.898250 2.770096 1.967941 8 N 5.644037 6.199908 2.868036 2.964836 2.542759 9 N 2.567434 5.642534 5.405684 4.190626 5.146634 10 N 9.355573 11.768529 12.385573 11.734431 12.703459 11 C 6.842604 6.551393 4.340651 4.042952 3.195918 12 C 6.909478 6.812960 2.884600 4.268633 3.796004 13 C 4.692508 6.144392 2.743049 2.420989 2.510332 14 C 3.351249 4.913489 2.964250 1.379831 1.912844 15 C 3.667893 3.697818 2.425959 2.479665 2.925495 16 C 3.524078 2.337960 3.592672 2.811661 3.146600 17 C 4.618416 1.340128 3.980827 4.138831 4.369242 18 C 5.544370 2.408805 3.569267 5.052490 5.324827 19 C 5.745529 3.563024 2.348516 4.834204 5.081091 20 C 5.089536 4.065814 1.350353 3.788112 4.036907 21 C 2.868366 4.858689 3.287807 2.400765 3.209201 22 C 1.744156 4.999245 4.711380 2.897270 3.853170 23 C 1.714746 5.954378 7.090687 4.492334 5.400895 24 C 2.544337 6.145733 6.715005 4.925367 5.887567 25 C 3.990143 7.181793 7.783818 6.380398 7.346503 26 C 4.704103 8.088012 9.118336 7.340036 8.292393 27 C 6.080046 9.175954 10.173187 8.675135 9.634578 28 C 6.766487 9.453884 10.071066 9.150084 10.118594 29 C 6.301430 8.702611 8.888056 8.409934 9.369519 30 C 4.984773 7.547476 7.664577 7.025164 7.983359 31 C 8.200488 10.720353 11.338241 10.581243 11.550127 32 H 7.355244 6.829614 5.304809 4.624434 3.686679 33 H 7.409143 7.283458 2.645089 4.952334 4.634900 34 H 2.936752 2.589536 4.465346 2.442848 2.777721 35 H 6.137821 2.691804 4.500753 6.010279 6.337968 36 H 3.746801 5.601667 3.115530 3.330551 4.068681 37 H 2.445986 6.533590 8.117851 5.261508 6.111750 38 H 4.425633 8.115787 9.442075 7.187691 8.107203 39 H 6.779940 9.955523 11.187283 9.467589 10.414212 40 H 7.129244 9.169702 9.041842 9.034078 9.976859 41 H 4.917898 7.102012 6.741474 6.579984 7.511047 42 H 5.279824 6.503943 2.253531 3.356069 3.545598 43 H 4.721268 6.969423 3.798878 2.592534 2.714135 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624839 6.143115 0.000000 10 N 15.695934 14.237750 13.665493 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825349 15.431138 12 C 1.320421 2.198957 1.342420 7.192996 14.599600 13 C 3.609695 2.430552 1.454119 4.890621 12.329528 14 C 4.486902 2.878169 2.439436 3.775237 11.375944 15 C 4.932076 3.737499 3.277561 3.613903 11.001275 16 C 5.572759 4.240822 4.210735 4.032199 11.152830 17 C 6.167272 5.196767 5.145748 4.821192 11.389184 18 C 6.428411 5.860408 5.507997 5.077968 11.242615 19 C 5.632026 5.313717 4.699825 5.040474 11.474485 20 C 4.718750 4.221940 3.484195 4.549807 11.525529 21 C 5.785695 4.342538 3.762043 2.408835 9.953409 22 C 7.089234 5.399674 5.043876 1.299943 8.874826 23 C 9.190050 7.252018 7.174731 2.307193 7.768309 24 C 9.305658 7.567479 7.248441 1.377413 6.864475 25 C 10.635560 8.980046 8.574770 2.458903 5.389582 26 C 11.809492 10.034785 9.735405 3.740015 4.831799 27 C 13.046294 11.337760 10.970964 4.878486 3.509017 28 C 13.225429 11.689847 11.177905 5.072498 2.596077 29 C 12.197631 10.807783 10.191624 4.225048 3.510714 30 C 10.868230 9.433796 8.851374 2.839466 4.834404 31 C 14.588759 13.099153 12.550674 6.477383 1.157681 32 H 2.150120 2.100848 3.128380 8.584415 16.196217 33 H 2.150754 3.226493 2.129907 7.328678 14.507686 34 H 5.889641 4.234793 4.478541 4.133272 11.245686 35 H 7.476188 6.944982 6.585420 5.462183 10.934927 36 H 6.035501 4.889716 4.040664 2.560898 9.709132 37 H 10.047585 8.027827 8.066936 3.350036 7.731950 38 H 11.843733 9.940940 9.778411 4.093741 5.635767 39 H 13.956266 12.175584 11.874117 5.844509 3.486047 40 H 12.523174 11.289848 10.572942 4.860291 3.488925 41 H 10.092452 8.809178 8.125915 2.464085 5.654172 42 H 3.931476 3.305227 2.068794 4.940720 12.119328 43 H 4.148920 2.782564 2.084950 5.094648 12.401788 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065740 3.617668 1.516418 0.000000 15 C 4.669372 4.121853 2.677888 1.554086 0.000000 16 C 5.076638 5.054661 3.893785 2.587351 1.485036 17 C 5.804646 5.750649 4.986979 3.821154 2.457553 18 C 6.367257 5.878464 5.296791 4.361679 2.818461 19 C 5.790348 4.924656 4.472740 3.852774 2.412782 20 C 4.842332 3.857264 3.148129 2.661753 1.475208 21 C 5.490165 4.794194 2.596800 1.472554 1.574313 22 C 6.620568 6.175858 3.877935 2.617416 2.674254 23 C 8.505917 8.401523 6.079233 4.784840 4.870482 24 C 8.805462 8.377702 6.027459 4.829451 4.733784 25 C 10.207310 9.648565 7.302174 6.183553 5.979416 26 C 11.287299 10.867335 8.478207 7.327594 7.201183 27 C 12.581952 12.060360 9.681341 8.578760 8.381050 28 C 12.897481 12.167672 9.859694 8.845016 8.525954 29 C 11.973633 11.100831 8.876576 7.932149 7.531734 30 C 10.607201 9.795983 7.550124 6.561639 6.195909 31 C 14.298452 13.507458 11.221016 10.243215 9.889693 32 H 1.080210 3.134448 4.462126 4.884475 5.443148 33 H 3.150011 1.080287 2.876187 4.058930 4.419190 34 H 5.158950 5.481571 4.171696 2.768379 2.226661 35 H 7.438283 6.928334 6.317248 5.342633 3.791069 36 H 5.962889 4.893758 2.760787 2.185908 2.209894 37 H 9.275909 9.324069 7.023686 5.725012 5.841737 38 H 11.208074 10.977467 8.574743 7.378828 7.371379 39 H 13.433033 12.999604 10.596339 9.473771 9.322401 40 H 12.409212 11.385428 9.264917 8.416922 7.934594 41 H 9.933486 8.985729 6.839095 5.935696 5.484824 42 H 4.143982 2.665995 1.087397 2.175500 2.896548 43 H 3.893552 3.176324 1.093718 2.118319 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726963 4.044961 3.616473 2.649925 22 C 3.095912 4.133874 4.643445 4.573463 3.880564 23 C 4.720568 5.567124 6.300271 6.604461 6.139456 24 C 4.841452 5.576968 5.999949 6.180783 5.785547 25 C 6.105055 6.668327 6.902506 7.107738 6.857851 26 C 7.184202 7.737115 8.085392 8.398119 8.165709 27 C 8.393847 8.844627 9.059893 9.373608 9.231182 28 C 8.669908 9.021846 9.011153 9.236476 9.178255 29 C 7.809794 8.134461 7.976016 8.089094 8.044955 30 C 6.494066 6.916423 6.853546 6.941259 6.801722 31 C 10.038459 10.319821 10.226136 10.455879 10.464140 32 H 5.612690 6.269232 6.959869 6.533110 5.690479 33 H 5.522179 6.127735 6.006428 4.885311 3.868628 34 H 1.082889 2.109502 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160755 3.330644 36 H 3.478941 4.381293 4.359037 3.684834 2.728062 37 H 5.538029 6.326405 7.149663 7.561308 7.141945 38 H 7.236479 7.864368 8.396488 8.771436 8.475798 39 H 9.260476 9.713348 10.000837 10.371266 10.228817 40 H 8.305067 8.541652 8.202122 8.234274 8.265138 41 H 5.936125 6.332361 6.118580 6.072558 5.934853 42 H 4.305814 5.242899 5.254461 4.231885 2.933984 43 H 4.676034 5.872254 6.281388 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477508 0.000000 23 C 3.888588 2.423266 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097033 4.721657 3.024830 2.507392 1.400824 27 C 7.281678 5.973540 4.407831 3.778585 2.421881 28 C 7.448811 6.305958 5.209430 4.268415 2.793507 29 C 6.486411 5.516679 4.953247 3.764001 2.421446 30 C 5.125060 4.130579 3.771789 2.484878 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320213 7.339348 9.052706 9.475906 10.908684 33 H 4.999405 6.450243 8.783482 8.595313 9.769735 34 H 2.968767 3.076144 4.279147 4.701659 6.052643 35 H 4.842945 5.244592 6.654033 6.264968 6.981852 36 H 1.085542 2.129429 4.483871 3.906920 4.937879 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291927 4.839895 2.725377 2.734146 2.161375 39 H 8.227243 6.869128 5.071575 4.655328 3.406622 40 H 6.949367 6.155327 5.896410 4.634549 3.406264 41 H 4.466923 3.730115 4.035690 2.673466 2.145541 42 H 2.752523 4.145138 6.480886 6.199320 7.341433 43 H 3.077338 4.102063 6.081189 6.113110 7.381809 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438396 2.456682 3.724329 32 H 11.926379 13.249429 13.639017 12.769208 11.391943 33 H 11.047018 12.169971 12.157119 11.016453 9.767275 34 H 6.985952 8.266517 8.714460 7.997190 6.665104 35 H 8.114405 8.972879 8.842779 7.825066 6.828451 36 H 6.256491 7.319964 7.303553 6.217670 4.927897 37 H 2.914793 4.248419 5.283669 5.309346 4.310934 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599617 9.713050 9.737737 8.653321 7.387276 43 H 8.470753 9.682909 9.935000 9.031913 7.721401 31 32 33 34 35 31 C 0.000000 32 H 15.054168 0.000000 33 H 13.448196 4.165531 0.000000 34 H 10.112821 5.561686 6.092767 0.000000 35 H 9.972578 8.003742 6.997624 4.185578 0.000000 36 H 8.622641 6.889615 4.865453 3.979348 5.083145 37 H 6.626401 9.743000 9.761306 4.968418 7.445136 38 H 4.587855 11.772491 11.255806 6.877753 8.490671 39 H 2.672164 14.060649 13.148281 9.052563 9.897733 40 H 2.673248 13.250253 11.202936 8.612453 7.985621 41 H 4.602988 10.766417 8.885872 6.258020 6.131361 42 H 11.045240 5.193492 2.568674 4.792613 6.215877 43 H 11.294538 4.798119 3.534782 4.763699 7.283349 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605896 2.255511 0.000000 39 H 8.319483 4.703006 2.462461 0.000000 40 H 6.541001 6.331135 4.957396 4.298186 0.000000 41 H 4.124335 4.781608 4.293615 4.957497 2.485961 42 H 2.492205 7.489580 8.827433 10.680025 8.921714 43 H 3.227048 6.963874 8.499312 10.550161 9.473400 41 42 43 41 H 0.000000 42 H 6.571585 0.000000 43 H 7.097936 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256899 0.0636733 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7055161927 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000070 -0.000049 0.000032 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3035. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2412 1998. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2100. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3293 2688. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001580 -0.000000573 -0.000000021 2 9 -0.000000713 -0.000002076 0.000000411 3 9 -0.000001740 0.000001371 -0.000000034 4 8 0.000001094 0.000000680 -0.000000292 5 1 0.000001074 0.000000920 -0.000000232 6 7 -0.000000918 0.000002853 -0.000000528 7 7 0.000000724 0.000001879 -0.000000409 8 7 -0.000000304 0.000002515 -0.000000359 9 7 0.000000307 -0.000000276 -0.000000003 10 7 -0.000000200 -0.000002353 0.000000274 11 6 0.000000371 0.000001700 -0.000000345 12 6 -0.000000354 0.000002036 -0.000000079 13 6 -0.000000174 0.000001970 -0.000000385 14 6 0.000000241 0.000001450 -0.000000230 15 6 -0.000000426 -0.000000097 -0.000000112 16 6 -0.000000515 -0.000000447 0.000000065 17 6 -0.000000621 -0.000001094 0.000000295 18 6 -0.000001734 -0.000001261 0.000000431 19 6 -0.000002208 0.000000145 0.000000091 20 6 -0.000001427 0.000000467 0.000000165 21 6 -0.000000139 0.000000529 0.000000171 22 6 0.000000438 0.000000199 -0.000000028 23 6 0.000001583 -0.000000805 -0.000000209 24 6 0.000000875 -0.000000777 0.000000039 25 6 0.000000605 -0.000001007 0.000000219 26 6 0.000001346 -0.000001522 -0.000000030 27 6 0.000001077 -0.000001632 0.000000348 28 6 0.000000170 -0.000001970 0.000000068 29 6 -0.000000526 -0.000001130 0.000000401 30 6 -0.000000302 -0.000001126 0.000000044 31 6 -0.000000058 -0.000001773 0.000000713 32 1 0.000000606 0.000001879 -0.000000492 33 1 -0.000001407 0.000002875 -0.000000358 34 1 0.000000528 -0.000000777 0.000000045 35 1 -0.000002128 -0.000001602 0.000000547 36 1 -0.000000552 0.000001108 -0.000000139 37 1 0.000002127 -0.000001367 0.000000034 38 1 0.000001987 -0.000001731 0.000000096 39 1 0.000001575 -0.000002236 0.000000237 40 1 -0.000001145 -0.000001067 0.000000307 41 1 -0.000000722 -0.000000494 0.000000095 42 1 -0.000000632 0.000002269 -0.000000299 43 1 0.000000637 0.000002351 -0.000000514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002875 RMS 0.000001100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000073 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= 2.64D-11 DEPred=-2.44D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.67D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-6.99491612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44894 0.55106 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 -0.00000 -0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04145 -0.00000 0.00000 -0.00000 0.00000 2.04145 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86561 R19 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.93680 -0.00000 -0.00000 -0.00000 -0.00000 2.93679 R22 2.78272 0.00000 0.00000 0.00000 0.00000 2.78272 R23 2.80631 0.00000 0.00000 0.00000 0.00000 2.80631 R24 2.78774 0.00000 0.00000 0.00000 0.00000 2.78774 R25 2.97502 0.00000 0.00000 0.00000 0.00000 2.97502 R26 2.54363 -0.00000 -0.00000 -0.00000 -0.00000 2.54363 R27 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 R28 2.75239 -0.00000 -0.00000 0.00000 -0.00000 2.75239 R29 2.53602 -0.00000 0.00000 -0.00000 0.00000 2.53602 R30 2.05640 -0.00000 0.00000 -0.00000 0.00000 2.05640 R31 2.51117 0.00000 0.00000 0.00000 0.00000 2.51117 R32 2.79208 -0.00000 -0.00000 -0.00000 -0.00000 2.79208 R33 2.05138 0.00000 0.00000 0.00000 0.00000 2.05138 R34 2.58512 -0.00000 -0.00000 0.00000 -0.00000 2.58512 R35 2.04095 0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 0.00000 -0.00000 0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 -0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 -0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 -0.00000 -0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 0.00000 0.00000 -0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 -0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 -0.00000 -0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 -0.00000 -0.00000 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0.00747 D92 -3.12402 0.00000 0.00001 0.00000 0.00001 -3.12401 D93 3.13493 0.00000 -0.00000 -0.00000 -0.00000 3.13492 D94 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D99 3.12777 -0.00000 -0.00000 -0.00000 -0.00000 3.12777 D100 -0.00892 -0.00000 -0.00000 -0.00000 -0.00000 -0.00893 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 -0.00000 -0.00000 -0.00000 3.13537 D104 -0.00335 -0.00000 -0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 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 0.000023 0.000004 NO Predicted change in Energy=-2.702295D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584629 5.330254 7.265213 2 9 0 -1.125408 7.963686 3.821213 3 9 0 3.877730 9.621048 3.833801 4 8 0 3.100380 5.639141 4.899510 5 1 0 3.273663 5.388919 3.970146 6 7 0 5.295550 7.402834 0.961019 7 7 0 4.412858 6.002100 2.487227 8 7 0 4.967164 7.072489 3.096490 9 7 0 2.037917 7.548856 8.475192 10 7 0 -0.336818 9.378617 15.477735 11 6 0 4.632011 6.248140 1.207802 12 6 0 5.484379 7.896137 2.171187 13 6 0 4.926707 7.188441 4.545414 14 6 0 3.519862 6.944314 5.056013 15 6 0 2.407646 8.020047 4.911262 16 6 0 1.048164 7.531989 4.566384 17 6 0 0.103992 8.391359 4.139983 18 6 0 0.340294 9.823174 4.264338 19 6 0 1.629408 10.191012 4.202196 20 6 0 2.656477 9.360465 4.347699 21 6 0 3.044778 7.597279 6.287414 22 6 0 2.261848 6.935261 7.351266 23 6 0 0.958171 5.544108 8.847038 24 6 0 1.299530 6.773124 9.341386 25 6 0 0.947520 7.316331 10.666805 26 6 0 0.338432 6.517496 11.643115 27 6 0 0.004404 7.043553 12.880767 28 6 0 0.282812 8.386622 13.160060 29 6 0 0.896306 9.193164 12.195947 30 6 0 1.224928 8.657239 10.959767 31 6 0 -0.060425 8.936580 14.444084 32 1 0 4.301000 5.570809 0.434170 33 1 0 5.970560 8.826971 2.424555 34 1 0 0.817718 6.479361 4.673704 35 1 0 -0.478017 10.458591 4.597190 36 1 0 3.667909 8.390598 6.688354 37 1 0 0.377293 4.763380 9.315540 38 1 0 0.129751 5.472112 11.442465 39 1 0 -0.466020 6.422472 13.634631 40 1 0 1.110209 10.232258 12.419957 41 1 0 1.700106 9.271593 10.204297 42 1 0 5.298549 8.173763 4.816167 43 1 0 5.571031 6.420312 4.982498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112769 0.000000 3 F 5.953471 5.270522 0.000000 4 O 2.826563 4.942016 4.194711 0.000000 5 H 3.703207 5.099356 4.277196 0.977934 0.000000 6 N 7.603248 7.051523 3.896609 4.841601 4.147135 7 N 5.592800 6.024926 3.898258 2.770099 1.967944 8 N 5.644039 6.199911 2.868039 2.964836 2.542760 9 N 2.567434 5.642538 5.405682 4.190625 5.146633 10 N 9.355572 11.768535 12.385572 11.734431 12.703459 11 C 6.842607 6.551403 4.340659 4.042954 3.195921 12 C 6.909479 6.812961 2.884601 4.268633 3.796005 13 C 4.692510 6.144394 2.743050 2.420989 2.510332 14 C 3.351250 4.913490 2.964250 1.379832 1.912845 15 C 3.667892 3.697818 2.425958 2.479664 2.925495 16 C 3.524076 2.337960 3.592672 2.811661 3.146600 17 C 4.618411 1.340128 3.980827 4.138832 4.369245 18 C 5.544362 2.408805 3.569267 5.052489 5.324830 19 C 5.745524 3.563025 2.348516 4.834205 5.081094 20 C 5.089533 4.065813 1.350353 3.788113 4.036910 21 C 2.868366 4.858688 3.287806 2.400765 3.209201 22 C 1.744156 4.999244 4.711379 2.897270 3.853170 23 C 1.714746 5.954375 7.090685 4.492334 5.400895 24 C 2.544337 6.145736 6.715004 4.925367 5.887567 25 C 3.990143 7.181798 7.783816 6.380397 7.346503 26 C 4.704103 8.088043 9.118336 7.340032 8.292390 27 C 6.080046 9.175982 10.173187 8.675132 9.634576 28 C 6.766486 9.453889 10.071065 9.150083 10.118593 29 C 6.301429 8.702593 8.888052 8.409936 9.369521 30 C 4.984772 7.547454 7.664573 7.025166 7.983361 31 C 8.200487 10.720360 11.338239 10.581243 11.550127 32 H 7.355249 6.829629 5.304817 4.624437 3.686683 33 H 7.409142 7.283452 2.645084 4.952332 4.634900 34 H 2.936753 2.589537 4.465346 2.442848 2.777719 35 H 6.137809 2.691804 4.500753 6.010277 6.337970 36 H 3.746802 5.601665 3.115527 3.330551 4.068681 37 H 2.445987 6.533583 8.117849 5.261510 6.111751 38 H 4.425633 8.115839 9.442075 7.187683 8.107198 39 H 6.779940 9.955567 11.187284 9.467584 10.414208 40 H 7.129243 9.169668 9.041837 9.034081 9.976862 41 H 4.917896 7.101966 6.741467 6.579988 7.511050 42 H 5.279827 6.503944 2.253532 3.356069 3.545598 43 H 4.721272 6.969425 3.798880 2.592534 2.714135 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624842 6.143114 0.000000 10 N 15.695934 14.237753 13.665493 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825352 15.431141 12 C 1.320421 2.198957 1.342420 7.192995 14.599599 13 C 3.609695 2.430552 1.454119 4.890620 12.329526 14 C 4.486902 2.878172 2.439435 3.775237 11.375944 15 C 4.932075 3.737504 3.277560 3.613906 11.001279 16 C 5.572758 4.240828 4.210735 4.032205 11.152838 17 C 6.167274 5.196777 5.145750 4.821194 11.389189 18 C 6.428415 5.860419 5.508000 5.077965 11.242614 19 C 5.632030 5.313728 4.699829 5.040472 11.474485 20 C 4.718752 4.221948 3.484197 4.549807 11.525531 21 C 5.785695 4.342541 3.762043 2.408835 9.953409 22 C 7.089234 5.399678 5.043876 1.299943 8.874827 23 C 9.190050 7.252022 7.174732 2.307193 7.768308 24 C 9.305657 7.567482 7.248440 1.377413 6.864475 25 C 10.635560 8.980049 8.574769 2.458903 5.389582 26 C 11.809489 10.034783 9.735398 3.740012 4.831799 27 C 13.046291 11.337759 10.970958 4.878484 3.509017 28 C 13.225429 11.689850 11.177904 5.072498 2.596077 29 C 12.197633 10.807789 10.191628 4.225050 3.510715 30 C 10.868232 9.433802 8.851379 2.839469 4.834405 31 C 14.588759 13.099156 12.550673 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584419 16.196222 33 H 2.150754 3.226493 2.129907 7.328673 14.507682 34 H 5.889637 4.234796 4.478539 4.133281 11.245698 35 H 7.476194 6.944993 6.585423 5.462178 10.934923 36 H 6.035500 4.889719 4.040664 2.560896 9.709131 37 H 10.047587 8.027832 8.066938 3.350035 7.731947 38 H 11.843727 9.940935 9.778398 4.093736 5.635768 39 H 13.956262 12.175582 11.874107 5.844506 3.486047 40 H 12.523177 11.289856 10.572950 4.860294 3.488925 41 H 10.092456 8.809187 8.125924 2.464090 5.654172 42 H 3.931476 3.305228 2.068794 4.940717 12.119326 43 H 4.148920 2.782561 2.084950 5.094646 12.401784 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065742 3.617667 1.516418 0.000000 15 C 4.669375 4.121850 2.677888 1.554085 0.000000 16 C 5.076642 5.054659 3.893785 2.587352 1.485036 17 C 5.804656 5.750649 4.986980 3.821154 2.457553 18 C 6.367268 5.878466 5.296792 4.361678 2.818460 19 C 5.790359 4.924658 4.472741 3.852774 2.412782 20 C 4.842339 3.857264 3.148130 2.661753 1.475208 21 C 5.490167 4.794193 2.596800 1.472554 1.574314 22 C 6.620571 6.175857 3.877935 2.617416 2.674255 23 C 8.505921 8.401522 6.079234 4.784841 4.870481 24 C 8.805465 8.377700 6.027458 4.829451 4.733786 25 C 10.207313 9.648564 7.302172 6.183552 5.979419 26 C 11.287299 10.867329 8.478196 7.327590 7.201191 27 C 12.581953 12.060354 9.681332 8.578757 8.381058 28 C 12.897484 12.167670 9.859692 8.845016 8.525958 29 C 11.973637 11.100834 8.876582 7.932152 7.531733 30 C 10.607205 9.795986 7.550131 6.561642 6.195906 31 C 14.298455 13.507456 11.221014 10.243215 9.889697 32 H 1.080210 3.134448 4.462126 4.884479 5.443153 33 H 3.150011 1.080287 2.876186 4.058927 4.419184 34 H 5.158951 5.481566 4.171696 2.768379 2.226661 35 H 7.438295 6.928335 6.317247 5.342631 3.791067 36 H 5.962891 4.893757 2.760788 2.185908 2.209893 37 H 9.275913 9.324069 7.023688 5.725014 5.841736 38 H 11.208072 10.977455 8.574724 7.378820 7.371390 39 H 13.433033 12.999595 10.596324 9.473767 9.322412 40 H 12.409218 11.385434 9.264929 8.416927 7.934590 41 H 9.933491 8.985736 6.839111 5.935702 5.484815 42 H 4.143982 2.665994 1.087397 2.175500 2.896548 43 H 3.893550 3.176324 1.093718 2.118319 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726962 4.044957 3.616471 2.649924 22 C 3.095914 4.133873 4.643440 4.573460 3.880562 23 C 4.720569 5.567121 6.300263 6.604456 6.139453 24 C 4.841456 5.576969 5.999945 6.180780 5.785546 25 C 6.105061 6.668330 6.902504 7.107737 6.857851 26 C 7.184221 7.737139 8.085410 8.398131 8.165715 27 C 8.393865 8.844649 9.059910 9.373619 9.231188 28 C 8.669915 9.021851 9.011151 9.236475 9.178255 29 C 7.809789 8.134446 7.975994 8.089079 8.044949 30 C 6.494058 6.916405 6.853521 6.941242 6.801714 31 C 10.038466 10.319826 10.226136 10.455879 10.464140 32 H 5.612697 6.269245 6.959884 6.533124 5.690488 33 H 5.522173 6.127729 6.006422 4.885306 3.868622 34 H 1.082889 2.109502 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381290 4.359030 3.684828 2.728059 37 H 5.538028 6.326399 7.149652 7.561301 7.141941 38 H 7.236509 7.864408 8.396521 8.771458 8.475809 39 H 9.260501 9.713381 10.000865 10.371284 10.228827 40 H 8.305053 8.541625 8.202087 8.234249 8.265127 41 H 5.936102 6.332322 6.118532 6.072524 5.934837 42 H 4.305814 5.242900 5.254461 4.231885 2.933985 43 H 4.676035 5.872255 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097030 4.721655 3.024832 2.507392 1.400824 27 C 7.281675 5.973539 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209429 4.268414 2.793506 29 C 6.486413 5.516681 4.953245 3.764001 2.421446 30 C 5.125062 4.130580 3.771787 2.484877 1.400292 31 C 8.829908 7.726985 6.623695 5.706799 4.231903 32 H 6.320217 7.339353 9.052711 9.475911 10.908689 33 H 4.999402 6.450239 8.783480 8.595309 9.769731 34 H 2.968770 3.076150 4.279152 4.701669 6.052654 35 H 4.842938 5.244583 6.654021 6.264961 6.981846 36 H 1.085542 2.129428 4.483871 3.906919 4.937877 37 H 4.931126 3.482383 1.080023 2.211394 2.944254 38 H 6.291920 4.839891 2.725381 2.734145 2.161374 39 H 8.227239 6.869126 5.071577 4.655328 3.406622 40 H 6.949371 6.155329 5.896407 4.634549 3.406264 41 H 4.466928 3.730118 4.035686 2.673466 2.145541 42 H 2.752524 4.145138 6.480886 6.199318 7.341431 43 H 3.077339 4.102064 6.081191 6.113109 7.381805 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926383 13.249434 13.639022 12.769214 11.391948 33 H 11.047008 12.169962 12.157114 11.016454 9.767276 34 H 6.985976 8.266540 8.714471 7.997190 6.665101 35 H 8.114424 8.972897 8.842774 7.825036 6.828418 36 H 6.256483 7.319958 7.303552 6.217675 4.927903 37 H 2.914796 4.248420 5.283667 5.309341 4.310929 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874066 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599605 9.713039 9.737734 8.653328 7.387284 43 H 8.470735 9.682893 9.934996 9.031922 7.721412 31 32 33 34 35 31 C 0.000000 32 H 15.054174 0.000000 33 H 13.448192 4.165531 0.000000 34 H 10.112833 5.561688 6.092760 0.000000 35 H 9.972574 8.003759 6.997619 4.185577 0.000000 36 H 8.622640 6.889618 4.865450 3.979351 5.083136 37 H 6.626398 9.743006 9.761305 4.968421 7.445121 38 H 4.587856 11.772494 11.255790 6.877788 8.490709 39 H 2.672164 14.060654 13.148268 9.052592 9.897764 40 H 2.673248 13.250258 11.202941 8.612445 7.985573 41 H 4.602988 10.766422 8.885879 6.258005 6.131300 42 H 11.045238 5.193493 2.568674 4.792613 6.215876 43 H 11.294535 4.798117 3.534784 4.763699 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605883 2.255523 0.000000 39 H 8.319474 4.703010 2.462462 0.000000 40 H 6.541009 6.331129 4.957396 4.298185 0.000000 41 H 4.124349 4.781601 4.293615 4.957498 2.485962 42 H 2.492206 7.489582 8.827413 10.680009 8.921727 43 H 3.227050 6.963878 8.499281 10.550137 9.473418 41 42 43 41 H 0.000000 42 H 6.571603 0.000000 43 H 7.097961 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256896 0.0636733 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7053288201 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000037 0.000026 -0.000017 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3087 1128. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3229 3106. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001566 -0.000000433 -0.000000073 2 9 -0.000000531 -0.000001979 0.000000434 3 9 -0.000001734 0.000001344 -0.000000068 4 8 0.000001062 0.000000727 -0.000000270 5 1 0.000001135 0.000000968 -0.000000250 6 7 -0.000000581 0.000002504 -0.000000487 7 7 0.000000561 0.000001805 -0.000000509 8 7 -0.000000222 0.000001981 -0.000000305 9 7 0.000000231 -0.000000189 -0.000000121 10 7 -0.000000190 -0.000002293 0.000000336 11 6 0.000000233 0.000002017 -0.000000146 12 6 -0.000000667 0.000002613 -0.000000434 13 6 0.000000021 0.000002035 -0.000000332 14 6 0.000000221 0.000000951 -0.000000155 15 6 -0.000000424 0.000000334 0.000000082 16 6 -0.000000300 -0.000000630 0.000000099 17 6 -0.000001029 -0.000001154 0.000000241 18 6 -0.000001747 -0.000001018 0.000000360 19 6 -0.000002105 -0.000000192 0.000000239 20 6 -0.000001448 0.000000606 0.000000017 21 6 -0.000000079 0.000000622 -0.000000023 22 6 0.000000487 0.000000115 0.000000009 23 6 0.000001599 -0.000001011 -0.000000032 24 6 0.000000844 -0.000000727 -0.000000007 25 6 0.000000604 -0.000001049 0.000000167 26 6 0.000001241 -0.000001586 0.000000099 27 6 0.000000997 -0.000001988 0.000000163 28 6 0.000000226 -0.000001726 0.000000144 29 6 -0.000000368 -0.000001133 0.000000174 30 6 -0.000000208 -0.000000914 0.000000151 31 6 -0.000000119 -0.000001855 0.000000705 32 1 0.000000605 0.000001890 -0.000000401 33 1 -0.000001317 0.000002930 -0.000000334 34 1 0.000000490 -0.000000802 0.000000083 35 1 -0.000002186 -0.000001620 0.000000502 36 1 -0.000000573 0.000001020 -0.000000143 37 1 0.000002174 -0.000001363 0.000000024 38 1 0.000001910 -0.000001653 0.000000079 39 1 0.000001500 -0.000002219 0.000000250 40 1 -0.000001099 -0.000001075 0.000000342 41 1 -0.000000707 -0.000000553 0.000000182 42 1 -0.000000626 0.000002286 -0.000000312 43 1 0.000000557 0.000002414 -0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002930 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 0.000000312 RMS 0.000000056 Search for a local minimum. Step number 129 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -5.46D-11 DEPred=-2.70D-11 R= 2.02D+00 Trust test= 2.02D+00 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-6.36222844D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46661 0.53339 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 -0.00000 0.00000 -0.00000 2.60750 R7 2.55952 0.00000 -0.00000 0.00000 -0.00000 2.55952 R8 2.49523 0.00000 -0.00000 0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 0.00000 2.74789 R13 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-0.00131 D109 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 -0.00000 0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.944426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584636 5.330253 7.265214 2 9 0 -1.125413 7.963675 3.821220 3 9 0 3.877720 9.621049 3.833790 4 8 0 3.100385 5.639142 4.899511 5 1 0 3.273669 5.388920 3.970147 6 7 0 5.295554 7.402833 0.961018 7 7 0 4.412863 6.002100 2.487228 8 7 0 4.967166 7.072493 3.096489 9 7 0 2.037917 7.548858 8.475191 10 7 0 -0.336817 9.378618 15.477735 11 6 0 4.632017 6.248138 1.207804 12 6 0 5.484379 7.896139 2.171185 13 6 0 4.926707 7.188449 4.545413 14 6 0 3.519862 6.944317 5.056013 15 6 0 2.407643 8.020047 4.911261 16 6 0 1.048162 7.531984 4.566386 17 6 0 0.103987 8.391352 4.139987 18 6 0 0.340285 9.823167 4.264341 19 6 0 1.629398 10.191008 4.202195 20 6 0 2.656470 9.360464 4.347695 21 6 0 3.044777 7.597281 6.287413 22 6 0 2.261850 6.935263 7.351266 23 6 0 0.958178 5.544106 8.847039 24 6 0 1.299532 6.773125 9.341385 25 6 0 0.947520 7.316332 10.666804 26 6 0 0.338409 6.517504 11.643106 27 6 0 0.004382 7.043560 12.880758 28 6 0 0.282813 8.386622 13.160060 29 6 0 0.896329 9.193158 12.195956 30 6 0 1.224951 8.657233 10.959776 31 6 0 -0.060424 8.936581 14.444084 32 1 0 4.301009 5.570804 0.434173 33 1 0 5.970558 8.826975 2.424552 34 1 0 0.817719 6.479356 4.673706 35 1 0 -0.478027 10.458583 4.597195 36 1 0 3.667906 8.390603 6.688353 37 1 0 0.377304 4.763376 9.315543 38 1 0 0.129708 5.472125 11.442448 39 1 0 -0.466061 6.422485 13.634614 40 1 0 1.110251 10.232246 12.419972 41 1 0 1.700147 9.271582 10.204312 42 1 0 5.298544 8.173773 4.816164 43 1 0 5.571034 6.420323 4.982500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112767 0.000000 3 F 5.953473 5.270521 0.000000 4 O 2.826563 4.942018 4.194710 0.000000 5 H 3.703207 5.099360 4.277194 0.977934 0.000000 6 N 7.603248 7.051533 3.896608 4.841601 4.147134 7 N 5.592798 6.024933 3.898256 2.770098 1.967943 8 N 5.644039 6.199916 2.868039 2.964836 2.542759 9 N 2.567434 5.642533 5.405687 4.190625 5.146633 10 N 9.355573 11.768530 12.385578 11.734431 12.703460 11 C 6.842606 6.551413 4.340657 4.042954 3.195920 12 C 6.909479 6.812968 2.884601 4.268633 3.796005 13 C 4.692509 6.144395 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964251 1.379832 1.912844 15 C 3.667891 3.697818 2.425959 2.479665 2.925495 16 C 3.524075 2.337960 3.592671 2.811662 3.146603 17 C 4.618409 1.340128 3.980826 4.138833 4.369248 18 C 5.544360 2.408805 3.569267 5.052490 5.324833 19 C 5.745523 3.563024 2.348516 4.834205 5.081095 20 C 5.089533 4.065813 1.350353 3.788113 4.036910 21 C 2.868366 4.858687 3.287810 2.400765 3.209201 22 C 1.744156 4.999241 4.711382 2.897270 3.853170 23 C 1.714746 5.954371 7.090688 4.492334 5.400895 24 C 2.544337 6.145730 6.715008 4.925367 5.887567 25 C 3.990143 7.181792 7.783821 6.380397 7.346503 26 C 4.704103 8.088021 9.118340 7.340034 8.292391 27 C 6.080046 9.175963 10.173191 8.675133 9.634577 28 C 6.766487 9.453884 10.071070 9.150083 10.118593 29 C 6.301430 8.702602 8.888059 8.409935 9.369520 30 C 4.984773 7.547465 7.664580 7.025165 7.983360 31 C 8.200488 10.720355 11.338245 10.581243 11.550127 32 H 7.355248 6.829640 5.304815 4.624437 3.686682 33 H 7.409142 7.283459 2.645086 4.952332 4.634900 34 H 2.936752 2.589537 4.465345 2.442849 2.777722 35 H 6.137807 2.691804 4.500753 6.010278 6.337973 36 H 3.746802 5.601663 3.115533 3.330551 4.068681 37 H 2.445986 6.533580 8.117851 5.261509 6.111750 38 H 4.425633 8.115804 9.442078 7.187687 8.107200 39 H 6.779940 9.955538 11.187287 9.467587 10.414210 40 H 7.129244 9.169687 9.041845 9.034079 9.976860 41 H 4.917897 7.101991 6.741476 6.579985 7.511049 42 H 5.279826 6.503944 2.253532 3.356069 3.545598 43 H 4.721271 6.969427 3.798880 2.592535 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624841 6.143114 0.000000 10 N 15.695936 14.237753 13.665493 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431142 12 C 1.320421 2.198957 1.342420 7.192996 14.599600 13 C 3.609695 2.430552 1.454119 4.890619 12.329525 14 C 4.486903 2.878172 2.439436 3.775237 11.375944 15 C 4.932078 3.737506 3.277562 3.613906 11.001280 16 C 5.572763 4.240832 4.210739 4.032203 11.152837 17 C 6.167283 5.196783 5.145755 4.821191 11.389185 18 C 6.428425 5.860424 5.508004 5.077962 11.242611 19 C 5.632038 5.313731 4.699832 5.040470 11.474484 20 C 4.718756 4.221950 3.484199 4.549808 11.525532 21 C 5.785697 4.342541 3.762044 2.408835 9.953410 22 C 7.089235 5.399677 5.043877 1.299943 8.874827 23 C 9.190050 7.252021 7.174732 2.307193 7.768309 24 C 9.305658 7.567482 7.248440 1.377413 6.864475 25 C 10.635561 8.980048 8.574770 2.458903 5.389583 26 C 11.809491 10.034785 9.735402 3.740014 4.831800 27 C 13.046294 11.337760 10.970961 4.878485 3.509017 28 C 13.225431 11.689850 11.177904 5.072498 2.596077 29 C 12.197634 10.807787 10.191625 4.225049 3.510715 30 C 10.868233 9.433800 8.851376 2.839467 4.834405 31 C 14.588761 13.099156 12.550673 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584419 16.196223 33 H 2.150754 3.226493 2.129907 7.328675 14.507684 34 H 5.889641 4.234799 4.478542 4.133280 11.245697 35 H 7.476204 6.944998 6.585427 5.462173 10.934918 36 H 6.035502 4.889719 4.040665 2.560896 9.709131 37 H 10.047587 8.027830 8.066937 3.350035 7.731949 38 H 11.843731 9.940938 9.778405 4.093739 5.635768 39 H 13.956265 12.175584 11.874112 5.844508 3.486047 40 H 12.523177 11.289853 10.572945 4.860292 3.488925 41 H 10.092456 8.809184 8.125918 2.464087 5.654173 42 H 3.931476 3.305228 2.068794 4.940717 12.119325 43 H 4.148919 2.782562 2.084950 5.094644 12.401781 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617668 1.516418 0.000000 15 C 4.669378 4.121853 2.677888 1.554085 0.000000 16 C 5.076648 5.054663 3.893786 2.587352 1.485037 17 C 5.804664 5.750656 4.986981 3.821155 2.457553 18 C 6.367277 5.878473 5.296792 4.361678 2.818460 19 C 5.790365 4.924663 4.472741 3.852774 2.412782 20 C 4.842342 3.857267 3.148130 2.661753 1.475209 21 C 5.490168 4.794195 2.596800 1.472554 1.574314 22 C 6.620571 6.175858 3.877935 2.617416 2.674255 23 C 8.505920 8.401523 6.079233 4.784841 4.870481 24 C 8.805465 8.377701 6.027457 4.829451 4.733786 25 C 10.207313 9.648565 7.302172 6.183553 5.979419 26 C 11.287300 10.867333 8.478201 7.327592 7.201187 27 C 12.581954 12.060357 9.681336 8.578758 8.381055 28 C 12.897485 12.167671 9.859691 8.845016 8.525958 29 C 11.973638 11.100833 8.876577 7.932150 7.531736 30 C 10.607205 9.795985 7.550124 6.561640 6.195910 31 C 14.298456 13.507458 11.221013 10.243215 9.889697 32 H 1.080210 3.134448 4.462126 4.884479 5.443155 33 H 3.150011 1.080287 2.876186 4.058928 4.419187 34 H 5.158955 5.481570 4.171697 2.768380 2.226661 35 H 7.438304 6.928342 6.317247 5.342631 3.791067 36 H 5.962892 4.893758 2.760787 2.185908 2.209894 37 H 9.275912 9.324069 7.023687 5.725013 5.841736 38 H 11.208074 10.977462 8.574734 7.378825 7.371384 39 H 13.433035 12.999600 10.596331 9.473769 9.322407 40 H 12.409218 11.385431 9.264919 8.416924 7.934595 41 H 9.933491 8.985732 6.839099 5.935698 5.484823 42 H 4.143982 2.665994 1.087397 2.175499 2.896546 43 H 3.893550 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726961 4.044955 3.616469 2.649925 22 C 3.095913 4.133871 4.643438 4.573459 3.880563 23 C 4.720567 5.567117 6.300260 6.604454 6.139453 24 C 4.841454 5.576965 5.999941 6.180778 5.785547 25 C 6.105059 6.668326 6.902499 7.107734 6.857852 26 C 7.184211 7.737122 8.085393 8.398121 8.165712 27 C 8.393856 8.844634 9.059895 9.373610 9.231186 28 C 8.669913 9.021847 9.011147 9.236473 9.178256 29 C 7.809795 8.134454 7.976003 8.089086 8.044954 30 C 6.494065 6.916414 6.853531 6.941249 6.801720 31 C 10.038465 10.319822 10.226132 10.455878 10.464142 32 H 5.612702 6.269254 6.959893 6.533130 5.690491 33 H 5.522177 6.127736 6.006429 4.885312 3.868626 34 H 1.082889 2.109502 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330644 36 H 3.478941 4.381289 4.359029 3.684828 2.728060 37 H 5.538026 6.326397 7.149650 7.561300 7.141942 38 H 7.236492 7.864381 8.396495 8.771442 8.475803 39 H 9.260488 9.713359 10.000843 10.371270 10.228822 40 H 8.305064 8.541641 8.202104 8.234262 8.265135 41 H 5.936118 6.332344 6.118556 6.072541 5.934848 42 H 4.305813 5.242898 5.254459 4.231883 2.933983 43 H 4.676036 5.872256 6.281388 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097031 4.721656 3.024831 2.507392 1.400824 27 C 7.281677 5.973539 4.407831 3.778586 2.421881 28 C 7.448811 6.305959 5.209430 4.268415 2.793507 29 C 6.486411 5.516680 4.953246 3.764001 2.421446 30 C 5.125060 4.130579 3.771788 2.484877 1.400292 31 C 8.829909 7.726985 6.623696 5.706799 4.231903 32 H 6.320217 7.339353 9.052710 9.475910 10.908689 33 H 4.999404 6.450241 8.783481 8.595311 9.769733 34 H 2.968770 3.076149 4.279150 4.701667 6.052652 35 H 4.842936 5.244580 6.654017 6.264955 6.981840 36 H 1.085542 2.129428 4.483871 3.906919 4.937878 37 H 4.931126 3.482382 1.080023 2.211394 2.944255 38 H 6.291924 4.839894 2.725379 2.734146 2.161375 39 H 8.227241 6.869127 5.071576 4.655328 3.406622 40 H 6.949368 6.155328 5.896409 4.634549 3.406265 41 H 4.466924 3.730116 4.035688 2.673466 2.145541 42 H 2.752523 4.145137 6.480886 6.199318 7.341431 43 H 3.077337 4.102062 6.081189 6.113107 7.381804 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926383 13.249434 13.639022 12.769215 11.391949 33 H 11.047013 12.169966 12.157116 11.016453 9.767274 34 H 6.985966 8.266531 8.714470 7.997196 6.665108 35 H 8.114403 8.972877 8.842769 7.825045 6.828429 36 H 6.256487 7.319961 7.303551 6.217671 4.927898 37 H 2.914794 4.248420 5.283668 5.309344 4.310932 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599610 9.713044 9.737734 8.653322 7.387277 43 H 8.470742 9.682899 9.934993 9.031911 7.721401 31 32 33 34 35 31 C 0.000000 32 H 15.054175 0.000000 33 H 13.448194 4.165531 0.000000 34 H 10.112832 5.561692 6.092763 0.000000 35 H 9.972568 8.003769 6.997626 4.185578 0.000000 36 H 8.622640 6.889619 4.865452 3.979351 5.083134 37 H 6.626400 9.743005 9.761306 4.968420 7.445118 38 H 4.587856 11.772494 11.255799 6.877771 8.490677 39 H 2.672164 14.060654 13.148275 9.052579 9.897737 40 H 2.673249 13.250260 11.202937 8.612456 7.985594 41 H 4.602988 10.766423 8.885874 6.258019 6.131328 42 H 11.045237 5.193493 2.568674 4.792613 6.215873 43 H 11.294532 4.798117 3.534783 4.763700 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605890 2.255516 0.000000 39 H 8.319479 4.703008 2.462462 0.000000 40 H 6.541003 6.331133 4.957396 4.298186 0.000000 41 H 4.124339 4.781604 4.293615 4.957498 2.485961 42 H 2.492205 7.489581 8.827424 10.680016 8.921716 43 H 3.227047 6.963876 8.499296 10.550147 9.473402 41 42 43 41 H 0.000000 42 H 6.571590 0.000000 43 H 7.097941 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256895 0.0636733 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7052188930 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000016 -0.000013 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2101 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 610. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2929 1771. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001546 -0.000000445 -0.000000104 2 9 -0.000000709 -0.000002043 0.000000373 3 9 -0.000001734 0.000001355 -0.000000035 4 8 0.000001072 0.000000775 -0.000000233 5 1 0.000001127 0.000000897 -0.000000312 6 7 -0.000000624 0.000002567 -0.000000359 7 7 0.000000602 0.000001843 -0.000000283 8 7 -0.000000109 0.000002327 -0.000000372 9 7 0.000000186 -0.000000242 0.000000104 10 7 -0.000000222 -0.000002269 0.000000402 11 6 0.000000269 0.000001973 -0.000000509 12 6 -0.000000715 0.000002379 -0.000000224 13 6 -0.000000058 0.000001995 -0.000000364 14 6 0.000000246 0.000001239 -0.000000227 15 6 -0.000000557 0.000000163 -0.000000099 16 6 -0.000000274 -0.000000536 0.000000125 17 6 -0.000000688 -0.000001130 0.000000366 18 6 -0.000001818 -0.000001181 0.000000350 19 6 -0.000002039 -0.000000059 0.000000189 20 6 -0.000001473 0.000000463 0.000000118 21 6 -0.000000076 0.000000609 -0.000000052 22 6 0.000000489 0.000000036 -0.000000082 23 6 0.000001632 -0.000000839 0.000000001 24 6 0.000000800 -0.000000747 0.000000072 25 6 0.000000615 -0.000001055 0.000000133 26 6 0.000001338 -0.000001497 0.000000065 27 6 0.000001080 -0.000001790 0.000000254 28 6 0.000000177 -0.000001780 0.000000200 29 6 -0.000000498 -0.000001194 0.000000293 30 6 -0.000000294 -0.000001027 0.000000127 31 6 -0.000000008 -0.000001967 0.000000404 32 1 0.000000599 0.000001879 -0.000000416 33 1 -0.000001392 0.000002829 -0.000000377 34 1 0.000000495 -0.000000743 0.000000073 35 1 -0.000002181 -0.000001588 0.000000525 36 1 -0.000000547 0.000001049 -0.000000125 37 1 0.000002162 -0.000001362 0.000000014 38 1 0.000001965 -0.000001695 0.000000101 39 1 0.000001577 -0.000002225 0.000000233 40 1 -0.000001151 -0.000001069 0.000000304 41 1 -0.000000756 -0.000000515 0.000000156 42 1 -0.000000634 0.000002227 -0.000000328 43 1 0.000000579 0.000002394 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002829 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 0.000000169 RMS 0.000000036 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= 3.41D-11 DEPred=-1.94D-11 R=-1.75D+00 Trust test=-1.75D+00 RLast= 5.14D-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 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.52665955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61769 0.38231 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 -0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 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-0.00000 -0.00131 D109 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.864605D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584633 5.330254 7.265213 2 9 0 -1.125412 7.963680 3.821217 3 9 0 3.877723 9.621049 3.833794 4 8 0 3.100383 5.639142 4.899511 5 1 0 3.273667 5.388920 3.970147 6 7 0 5.295553 7.402833 0.961019 7 7 0 4.412863 6.002099 2.487228 8 7 0 4.967165 7.072491 3.096490 9 7 0 2.037917 7.548858 8.475191 10 7 0 -0.336816 9.378616 15.477736 11 6 0 4.632016 6.248137 1.207804 12 6 0 5.484379 7.896138 2.171186 13 6 0 4.926707 7.188446 4.545413 14 6 0 3.519862 6.944316 5.056013 15 6 0 2.407644 8.020047 4.911261 16 6 0 1.048162 7.531986 4.566385 17 6 0 0.103988 8.391355 4.139985 18 6 0 0.340289 9.823170 4.264339 19 6 0 1.629401 10.191010 4.202195 20 6 0 2.656472 9.360465 4.347696 21 6 0 3.044777 7.597281 6.287413 22 6 0 2.261849 6.935263 7.351266 23 6 0 0.958175 5.544107 8.847038 24 6 0 1.299531 6.773125 9.341385 25 6 0 0.947520 7.316332 10.666804 26 6 0 0.338418 6.517501 11.643109 27 6 0 0.004390 7.043557 12.880762 28 6 0 0.282814 8.386621 13.160060 29 6 0 0.896321 9.193160 12.195953 30 6 0 1.224942 8.657236 10.959773 31 6 0 -0.060423 8.936580 14.444085 32 1 0 4.301008 5.570804 0.434172 33 1 0 5.970558 8.826974 2.424553 34 1 0 0.817718 6.479358 4.673705 35 1 0 -0.478024 10.458586 4.597193 36 1 0 3.667907 8.390602 6.688353 37 1 0 0.377300 4.763378 9.315541 38 1 0 0.129724 5.472120 11.442454 39 1 0 -0.466045 6.422479 13.634620 40 1 0 1.110236 10.232250 12.419967 41 1 0 1.700131 9.271586 10.204307 42 1 0 5.298545 8.173769 4.816165 43 1 0 5.571033 6.420320 4.982500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112767 0.000000 3 F 5.953472 5.270521 0.000000 4 O 2.826563 4.942017 4.194710 0.000000 5 H 3.703206 5.099359 4.277195 0.977934 0.000000 6 N 7.603248 7.051530 3.896609 4.841601 4.147134 7 N 5.592799 6.024932 3.898257 2.770099 1.967944 8 N 5.644038 6.199915 2.868039 2.964836 2.542760 9 N 2.567434 5.642535 5.405685 4.190625 5.146633 10 N 9.355573 11.768533 12.385577 11.734431 12.703459 11 C 6.842606 6.551412 4.340658 4.042954 3.195920 12 C 6.909478 6.812966 2.884601 4.268632 3.796005 13 C 4.692509 6.144395 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964251 1.379832 1.912845 15 C 3.667891 3.697818 2.425959 2.479664 2.925495 16 C 3.524075 2.337960 3.592672 2.811662 3.146602 17 C 4.618409 1.340128 3.980826 4.138833 4.369248 18 C 5.544361 2.408805 3.569267 5.052490 5.324832 19 C 5.745523 3.563024 2.348516 4.834205 5.081095 20 C 5.089533 4.065813 1.350353 3.788113 4.036910 21 C 2.868366 4.858687 3.287809 2.400765 3.209201 22 C 1.744156 4.999242 4.711381 2.897270 3.853170 23 C 1.714746 5.954372 7.090687 4.492334 5.400894 24 C 2.544337 6.145733 6.715006 4.925367 5.887567 25 C 3.990143 7.181795 7.783820 6.380397 7.346502 26 C 4.704103 8.088030 9.118339 7.340033 8.292390 27 C 6.080046 9.175970 10.173191 8.675132 9.634576 28 C 6.766487 9.453887 10.071069 9.150083 10.118593 29 C 6.301430 8.702599 8.888057 8.409935 9.369520 30 C 4.984773 7.547461 7.664579 7.025165 7.983360 31 C 8.200488 10.720358 11.338244 10.581242 11.550127 32 H 7.355248 6.829638 5.304817 4.624437 3.686683 33 H 7.409141 7.283456 2.645084 4.952332 4.634900 34 H 2.936752 2.589537 4.465345 2.442849 2.777721 35 H 6.137808 2.691804 4.500753 6.010277 6.337972 36 H 3.746802 5.601664 3.115531 3.330551 4.068681 37 H 2.445986 6.533581 8.117850 5.261509 6.111750 38 H 4.425633 8.115817 9.442077 7.187685 8.107199 39 H 6.779940 9.955549 11.187287 9.467585 10.414209 40 H 7.129244 9.169681 9.041843 9.034080 9.976861 41 H 4.917897 7.101982 6.741474 6.579986 7.511049 42 H 5.279826 6.503944 2.253532 3.356069 3.545598 43 H 4.721271 6.969427 3.798880 2.592535 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624842 6.143114 0.000000 10 N 15.695935 14.237753 13.665493 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431143 12 C 1.320421 2.198957 1.342420 7.192995 14.599600 13 C 3.609695 2.430552 1.454119 4.890619 12.329525 14 C 4.486902 2.878172 2.439436 3.775237 11.375944 15 C 4.932077 3.737506 3.277561 3.613906 11.001281 16 C 5.572762 4.240832 4.210738 4.032204 11.152838 17 C 6.167281 5.196783 5.145753 4.821192 11.389188 18 C 6.428422 5.860424 5.508003 5.077963 11.242614 19 C 5.632036 5.313732 4.699831 5.040471 11.474486 20 C 4.718755 4.221950 3.484199 4.549808 11.525533 21 C 5.785696 4.342542 3.762044 2.408835 9.953410 22 C 7.089234 5.399678 5.043876 1.299943 8.874827 23 C 9.190050 7.252021 7.174731 2.307193 7.768308 24 C 9.305658 7.567482 7.248440 1.377413 6.864475 25 C 10.635561 8.980048 8.574769 2.458903 5.389583 26 C 11.809490 10.034784 9.735400 3.740013 4.831800 27 C 13.046293 11.337760 10.970959 4.878485 3.509017 28 C 13.225430 11.689850 11.177904 5.072498 2.596077 29 C 12.197634 10.807788 10.191626 4.225049 3.510715 30 C 10.868233 9.433801 8.851377 2.839468 4.834405 31 C 14.588761 13.099156 12.550673 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584420 16.196224 33 H 2.150754 3.226493 2.129907 7.328674 14.507683 34 H 5.889639 4.234799 4.478541 4.133281 11.245699 35 H 7.476201 6.944998 6.585426 5.462174 10.934921 36 H 6.035502 4.889719 4.040665 2.560896 9.709131 37 H 10.047586 8.027830 8.066937 3.350035 7.731949 38 H 11.843729 9.940937 9.778402 4.093738 5.635768 39 H 13.956264 12.175583 11.874110 5.844507 3.486047 40 H 12.523178 11.289855 10.572947 4.860293 3.488925 41 H 10.092456 8.809186 8.125921 2.464088 5.654173 42 H 3.931476 3.305228 2.068794 4.940717 12.119326 43 H 4.148919 2.782561 2.084950 5.094644 12.401781 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617667 1.516418 0.000000 15 C 4.669378 4.121852 2.677888 1.554085 0.000000 16 C 5.076647 5.054661 3.893786 2.587352 1.485037 17 C 5.804663 5.750653 4.986981 3.821155 2.457553 18 C 6.367276 5.878470 5.296792 4.361678 2.818460 19 C 5.790365 4.924661 4.472741 3.852774 2.412782 20 C 4.842342 3.857266 3.148130 2.661753 1.475209 21 C 5.490168 4.794194 2.596800 1.472554 1.574314 22 C 6.620571 6.175857 3.877935 2.617416 2.674255 23 C 8.505920 8.401522 6.079233 4.784841 4.870481 24 C 8.805465 8.377701 6.027457 4.829451 4.733786 25 C 10.207313 9.648564 7.302171 6.183552 5.979420 26 C 11.287300 10.867331 8.478198 7.327591 7.201189 27 C 12.581954 12.060356 9.681334 8.578758 8.381056 28 C 12.897485 12.167671 9.859691 8.845016 8.525959 29 C 11.973638 11.100833 8.876579 7.932151 7.531735 30 C 10.607206 9.795985 7.550126 6.561641 6.195909 31 C 14.298456 13.507457 11.221013 10.243215 9.889698 32 H 1.080210 3.134448 4.462126 4.884479 5.443155 33 H 3.150011 1.080287 2.876186 4.058927 4.419185 34 H 5.158954 5.481568 4.171697 2.768380 2.226661 35 H 7.438303 6.928340 6.317247 5.342630 3.791067 36 H 5.962892 4.893758 2.760787 2.185908 2.209894 37 H 9.275912 9.324069 7.023687 5.725013 5.841736 38 H 11.208073 10.977459 8.574729 7.378823 7.371386 39 H 13.433034 12.999598 10.596328 9.473768 9.322410 40 H 12.409219 11.385432 9.264923 8.416926 7.934594 41 H 9.933492 8.985734 6.839103 5.935700 5.484821 42 H 4.143982 2.665994 1.087397 2.175499 2.896547 43 H 3.893550 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726961 4.044955 3.616470 2.649924 22 C 3.095913 4.133872 4.643438 4.573459 3.880563 23 C 4.720568 5.567119 6.300261 6.604455 6.139453 24 C 4.841455 5.576967 5.999943 6.180779 5.785547 25 C 6.105060 6.668327 6.902501 7.107736 6.857852 26 C 7.184215 7.737129 8.085400 8.398125 8.165713 27 C 8.393860 8.844640 9.059901 9.373614 9.231187 28 C 8.669915 9.021849 9.011150 9.236475 9.178257 29 C 7.809793 8.134452 7.976000 8.089084 8.044953 30 C 6.494063 6.916411 6.853528 6.941247 6.801719 31 C 10.038467 10.319825 10.226135 10.455880 10.464143 32 H 5.612702 6.269253 6.959892 6.533130 5.690491 33 H 5.522175 6.127733 6.006426 4.885309 3.868624 34 H 1.082889 2.109503 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381289 4.359029 3.684828 2.728060 37 H 5.538027 6.326397 7.149651 7.561300 7.141942 38 H 7.236498 7.864391 8.396505 8.771448 8.475805 39 H 9.260493 9.713368 10.000852 10.371276 10.228824 40 H 8.305061 8.541636 8.202099 8.234259 8.265133 41 H 5.936113 6.332336 6.118548 6.072536 5.934845 42 H 4.305814 5.242899 5.254460 4.231884 2.933983 43 H 4.676036 5.872256 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097031 4.721655 3.024831 2.507392 1.400824 27 C 7.281676 5.973539 4.407831 3.778585 2.421881 28 C 7.448811 6.305958 5.209430 4.268415 2.793507 29 C 6.486412 5.516680 4.953246 3.764001 2.421446 30 C 5.125061 4.130580 3.771788 2.484877 1.400292 31 C 8.829909 7.726985 6.623696 5.706799 4.231903 32 H 6.320218 7.339353 9.052710 9.475911 10.908690 33 H 4.999403 6.450240 8.783480 8.595310 9.769732 34 H 2.968770 3.076149 4.279151 4.701668 6.052653 35 H 4.842937 5.244581 6.654019 6.264957 6.981842 36 H 1.085542 2.129428 4.483871 3.906919 4.937878 37 H 4.931126 3.482382 1.080023 2.211394 2.944255 38 H 6.291923 4.839893 2.725380 2.734146 2.161374 39 H 8.227241 6.869126 5.071576 4.655328 3.406622 40 H 6.949369 6.155329 5.896408 4.634549 3.406265 41 H 4.466926 3.730117 4.035688 2.673466 2.145541 42 H 2.752523 4.145137 6.480886 6.199318 7.341431 43 H 3.077337 4.102063 6.081189 6.113107 7.381804 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456683 3.724329 32 H 11.926383 13.249434 13.639023 12.769215 11.391949 33 H 11.047010 12.169964 12.157116 11.016453 9.767275 34 H 6.985970 8.266535 8.714471 7.997194 6.665106 35 H 8.114411 8.972885 8.842772 7.825043 6.828425 36 H 6.256486 7.319960 7.303551 6.217672 4.927900 37 H 2.914795 4.248420 5.283668 5.309343 4.310931 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599608 9.713042 9.737734 8.653324 7.387280 43 H 8.470739 9.682896 9.934993 9.031915 7.721404 31 32 33 34 35 31 C 0.000000 32 H 15.054175 0.000000 33 H 13.448193 4.165531 0.000000 34 H 10.112833 5.561692 6.092761 0.000000 35 H 9.972572 8.003768 6.997623 4.185578 0.000000 36 H 8.622640 6.889619 4.865451 3.979351 5.083134 37 H 6.626400 9.743005 9.761305 4.968420 7.445119 38 H 4.587856 11.772494 11.255795 6.877778 8.490689 39 H 2.672164 14.060654 13.148272 9.052585 9.897748 40 H 2.673249 13.250260 11.202939 8.612453 7.985587 41 H 4.602988 10.766423 8.885876 6.258014 6.131318 42 H 11.045238 5.193493 2.568674 4.792613 6.215874 43 H 11.294532 4.798117 3.534784 4.763700 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605888 2.255519 0.000000 39 H 8.319477 4.703009 2.462462 0.000000 40 H 6.541005 6.331131 4.957396 4.298186 0.000000 41 H 4.124343 4.781603 4.293615 4.957498 2.485962 42 H 2.492205 7.489581 8.827419 10.680013 8.921720 43 H 3.227048 6.963876 8.499290 10.550142 9.473407 41 42 43 41 H 0.000000 42 H 6.571595 0.000000 43 H 7.097948 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256895 0.0636733 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7052195393 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2775 148. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2658. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2841 107. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 2 cycles NFock= 2 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 0.000001540 -0.000000471 -0.000000099 2 9 -0.000000733 -0.000002031 0.000000381 3 9 -0.000001747 0.000001356 -0.000000064 4 8 0.000001075 0.000000772 -0.000000209 5 1 0.000001137 0.000000913 -0.000000320 6 7 -0.000000565 0.000002534 -0.000000274 7 7 0.000000555 0.000001834 -0.000000189 8 7 -0.000000002 0.000002384 -0.000000429 9 7 0.000000110 -0.000000219 0.000000187 10 7 -0.000000214 -0.000002250 0.000000439 11 6 0.000000270 0.000002041 -0.000000647 12 6 -0.000000813 0.000002388 -0.000000221 13 6 -0.000000033 0.000001981 -0.000000397 14 6 0.000000211 0.000001196 -0.000000252 15 6 -0.000000592 0.000000240 -0.000000084 16 6 -0.000000223 -0.000000535 0.000000134 17 6 -0.000000630 -0.000001217 0.000000364 18 6 -0.000001836 -0.000001082 0.000000364 19 6 -0.000002011 -0.000000137 0.000000211 20 6 -0.000001483 0.000000433 0.000000114 21 6 -0.000000066 0.000000651 -0.000000127 22 6 0.000000505 0.000000002 -0.000000106 23 6 0.000001636 -0.000000811 0.000000057 24 6 0.000000804 -0.000000744 0.000000088 25 6 0.000000621 -0.000001091 0.000000101 26 6 0.000001306 -0.000001451 0.000000005 27 6 0.000001003 -0.000001961 0.000000163 28 6 0.000000187 -0.000001746 0.000000227 29 6 -0.000000371 -0.000001141 0.000000185 30 6 -0.000000237 -0.000001079 0.000000128 31 6 -0.000000060 -0.000001947 0.000000470 32 1 0.000000600 0.000001859 -0.000000391 33 1 -0.000001392 0.000002790 -0.000000386 34 1 0.000000488 -0.000000722 0.000000074 35 1 -0.000002199 -0.000001589 0.000000519 36 1 -0.000000549 0.000001034 -0.000000103 37 1 0.000002184 -0.000001353 -0.000000005 38 1 0.000001912 -0.000001656 0.000000102 39 1 0.000001522 -0.000002210 0.000000241 40 1 -0.000001108 -0.000001056 0.000000340 41 1 -0.000000726 -0.000000528 0.000000205 42 1 -0.000000643 0.000002208 -0.000000330 43 1 0.000000569 0.000002410 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002790 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 0.000000226 RMS 0.000000055 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= -6.82D-12 DEPred=-4.86D-12 R= 1.40D+00 Trust test= 1.40D+00 RLast= 1.94D-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 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-5.19703805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43796 0.56204 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60750 0.00000 -0.00000 0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 -0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 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-0.00000 -0.00131 D109 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 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=-4.787978D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584633 5.330254 7.265212 2 9 0 -1.125414 7.963677 3.821220 3 9 0 3.877719 9.621049 3.833790 4 8 0 3.100384 5.639142 4.899510 5 1 0 3.273669 5.388919 3.970147 6 7 0 5.295556 7.402832 0.961019 7 7 0 4.412866 6.002099 2.487229 8 7 0 4.967167 7.072492 3.096490 9 7 0 2.037917 7.548858 8.475191 10 7 0 -0.336814 9.378616 15.477736 11 6 0 4.632021 6.248136 1.207804 12 6 0 5.484380 7.896139 2.171186 13 6 0 4.926706 7.188448 4.545413 14 6 0 3.519861 6.944317 5.056012 15 6 0 2.407643 8.020047 4.911260 16 6 0 1.048161 7.531985 4.566385 17 6 0 0.103986 8.391353 4.139987 18 6 0 0.340285 9.823169 4.264342 19 6 0 1.629398 10.191009 4.202195 20 6 0 2.656470 9.360464 4.347694 21 6 0 3.044776 7.597282 6.287412 22 6 0 2.261848 6.935263 7.351265 23 6 0 0.958175 5.544107 8.847038 24 6 0 1.299531 6.773125 9.341385 25 6 0 0.947520 7.316332 10.666804 26 6 0 0.338412 6.517503 11.643106 27 6 0 0.004385 7.043558 12.880759 28 6 0 0.282815 8.386622 13.160060 29 6 0 0.896327 9.193158 12.195955 30 6 0 1.224948 8.657234 10.959775 31 6 0 -0.060422 8.936580 14.444085 32 1 0 4.301014 5.570801 0.434173 33 1 0 5.970557 8.826975 2.424552 34 1 0 0.817718 6.479356 4.673705 35 1 0 -0.478027 10.458584 4.597196 36 1 0 3.667905 8.390603 6.688352 37 1 0 0.377300 4.763378 9.315541 38 1 0 0.129713 5.472123 11.442450 39 1 0 -0.466055 6.422482 13.634617 40 1 0 1.110247 10.232247 12.419971 41 1 0 1.700141 9.271583 10.204310 42 1 0 5.298543 8.173773 4.816164 43 1 0 5.571033 6.420323 4.982501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112764 0.000000 3 F 5.953472 5.270521 0.000000 4 O 2.826563 4.942018 4.194710 0.000000 5 H 3.703207 5.099362 4.277194 0.977934 0.000000 6 N 7.603249 7.051536 3.896609 4.841601 4.147134 7 N 5.592799 6.024937 3.898257 2.770099 1.967944 8 N 5.644039 6.199918 2.868039 2.964836 2.542760 9 N 2.567434 5.642533 5.405687 4.190625 5.146634 10 N 9.355573 11.768531 12.385579 11.734431 12.703460 11 C 6.842607 6.551418 4.340658 4.042954 3.195921 12 C 6.909479 6.812970 2.884602 4.268632 3.796005 13 C 4.692510 6.144396 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964251 1.379832 1.912845 15 C 3.667891 3.697818 2.425959 2.479664 2.925496 16 C 3.524073 2.337960 3.592671 2.811662 3.146604 17 C 4.618407 1.340128 3.980826 4.138834 4.369250 18 C 5.544358 2.408805 3.569267 5.052491 5.324834 19 C 5.745522 3.563024 2.348516 4.834205 5.081096 20 C 5.089533 4.065813 1.350353 3.788113 4.036910 21 C 2.868366 4.858687 3.287810 2.400765 3.209201 22 C 1.744156 4.999241 4.711382 2.897270 3.853170 23 C 1.714746 5.954369 7.090688 4.492334 5.400895 24 C 2.544337 6.145730 6.715008 4.925367 5.887567 25 C 3.990143 7.181792 7.783821 6.380397 7.346503 26 C 4.704103 8.088023 9.118340 7.340034 8.292391 27 C 6.080046 9.175964 10.173192 8.675133 9.634576 28 C 6.766487 9.453884 10.071071 9.150083 10.118593 29 C 6.301430 8.702601 8.888060 8.409935 9.369520 30 C 4.984773 7.547463 7.664581 7.025165 7.983360 31 C 8.200488 10.720355 11.338246 10.581243 11.550127 32 H 7.355249 6.829646 5.304817 4.624437 3.686683 33 H 7.409142 7.283459 2.645085 4.952332 4.634900 34 H 2.936751 2.589537 4.465344 2.442849 2.777723 35 H 6.137805 2.691805 4.500753 6.010278 6.337974 36 H 3.746803 5.601663 3.115533 3.330551 4.068681 37 H 2.445986 6.533577 8.117851 5.261509 6.111751 38 H 4.425633 8.115807 9.442078 7.187686 8.107200 39 H 6.779940 9.955541 11.187288 9.467586 10.414209 40 H 7.129244 9.169685 9.041846 9.034079 9.976861 41 H 4.917897 7.101987 6.741476 6.579985 7.511049 42 H 5.279826 6.503944 2.253533 3.356069 3.545598 43 H 4.721272 6.969428 3.798881 2.592535 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624842 6.143114 0.000000 10 N 15.695936 14.237753 13.665492 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825354 15.431143 12 C 1.320421 2.198957 1.342420 7.192996 14.599600 13 C 3.609695 2.430552 1.454119 4.890619 12.329524 14 C 4.486903 2.878173 2.439436 3.775237 11.375944 15 C 4.932079 3.737507 3.277562 3.613907 11.001281 16 C 5.572765 4.240835 4.210740 4.032204 11.152838 17 C 6.167286 5.196787 5.145756 4.821191 11.389186 18 C 6.428428 5.860428 5.508006 5.077961 11.242612 19 C 5.632040 5.313735 4.699833 5.040470 11.474485 20 C 4.718758 4.221952 3.484200 4.549808 11.525533 21 C 5.785697 4.342542 3.762044 2.408835 9.953410 22 C 7.089235 5.399678 5.043877 1.299943 8.874827 23 C 9.190051 7.252022 7.174732 2.307193 7.768309 24 C 9.305659 7.567482 7.248440 1.377413 6.864475 25 C 10.635561 8.980049 8.574769 2.458902 5.389583 26 C 11.809491 10.034785 9.735401 3.740013 4.831800 27 C 13.046294 11.337760 10.970960 4.878485 3.509017 28 C 13.225431 11.689850 11.177904 5.072498 2.596077 29 C 12.197634 10.807787 10.191625 4.225049 3.510715 30 C 10.868233 9.433801 8.851376 2.839467 4.834405 31 C 14.588761 13.099156 12.550673 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584421 16.196225 33 H 2.150753 3.226493 2.129907 7.328675 14.507683 34 H 5.889642 4.234801 4.478542 4.133281 11.245699 35 H 7.476207 6.945002 6.585428 5.462172 10.934918 36 H 6.035502 4.889719 4.040665 2.560896 9.709131 37 H 10.047587 8.027831 8.066938 3.350035 7.731949 38 H 11.843731 9.940938 9.778404 4.093738 5.635768 39 H 13.956265 12.175584 11.874111 5.844508 3.486047 40 H 12.523178 11.289854 10.572946 4.860292 3.488925 41 H 10.092456 8.809185 8.125919 2.464088 5.654173 42 H 3.931476 3.305228 2.068794 4.940717 12.119324 43 H 4.148919 2.782561 2.084950 5.094643 12.401779 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617668 1.516418 0.000000 15 C 4.669380 4.121853 2.677887 1.554084 0.000000 16 C 5.076651 5.054663 3.893786 2.587352 1.485037 17 C 5.804668 5.750657 4.986981 3.821155 2.457553 18 C 6.367281 5.878474 5.296792 4.361678 2.818460 19 C 5.790369 4.924664 4.472741 3.852774 2.412782 20 C 4.842344 3.857268 3.148130 2.661753 1.475209 21 C 5.490169 4.794195 2.596799 1.472554 1.574314 22 C 6.620572 6.175857 3.877935 2.617416 2.674255 23 C 8.505921 8.401523 6.079233 4.784841 4.870481 24 C 8.805466 8.377701 6.027457 4.829451 4.733786 25 C 10.207314 9.648565 7.302171 6.183552 5.979420 26 C 11.287301 10.867332 8.478199 7.327592 7.201188 27 C 12.581955 12.060356 9.681334 8.578758 8.381056 28 C 12.897485 12.167671 9.859690 8.845016 8.525959 29 C 11.973639 11.100833 8.876576 7.932150 7.531736 30 C 10.607206 9.795985 7.550124 6.561640 6.195911 31 C 14.298457 13.507457 11.221012 10.243215 9.889698 32 H 1.080210 3.134448 4.462126 4.884479 5.443158 33 H 3.150011 1.080287 2.876186 4.058927 4.419186 34 H 5.158957 5.481570 4.171697 2.768380 2.226661 35 H 7.438309 6.928344 6.317247 5.342630 3.791067 36 H 5.962893 4.893758 2.760787 2.185908 2.209894 37 H 9.275912 9.324069 7.023687 5.725013 5.841736 38 H 11.208074 10.977460 8.574732 7.378824 7.371385 39 H 13.433035 12.999599 10.596329 9.473769 9.322409 40 H 12.409219 11.385431 9.264919 8.416925 7.934596 41 H 9.933492 8.985733 6.839100 5.935699 5.484823 42 H 4.143982 2.665994 1.087397 2.175499 2.896546 43 H 3.893549 3.176323 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726960 4.044954 3.616469 2.649924 22 C 3.095913 4.133870 4.643436 4.573458 3.880563 23 C 4.720566 5.567116 6.300259 6.604453 6.139453 24 C 4.841455 5.576964 5.999940 6.180778 5.785547 25 C 6.105059 6.668325 6.902499 7.107734 6.857852 26 C 7.184212 7.737123 8.085394 8.398122 8.165712 27 C 8.393858 8.844636 9.059896 9.373611 9.231186 28 C 8.669914 9.021847 9.011147 9.236473 9.178257 29 C 7.809795 8.134453 7.976001 8.089085 8.044954 30 C 6.494065 6.916412 6.853529 6.941248 6.801720 31 C 10.038466 10.319823 10.226132 10.455878 10.464143 32 H 5.612706 6.269260 6.959899 6.533135 5.690494 33 H 5.522176 6.127735 6.006429 4.885311 3.868625 34 H 1.082889 2.109502 3.402440 3.828513 3.433376 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381288 4.359028 3.684827 2.728060 37 H 5.538025 6.326395 7.149648 7.561298 7.141941 38 H 7.236494 7.864384 8.396498 8.771443 8.475804 39 H 9.260490 9.713362 10.000845 10.371272 10.228823 40 H 8.305064 8.541639 8.202102 8.234261 8.265135 41 H 5.936117 6.332340 6.118552 6.072539 5.934847 42 H 4.305814 5.242898 5.254459 4.231883 2.933983 43 H 4.676036 5.872256 6.281387 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586846 2.540166 1.475032 0.000000 26 C 6.097031 4.721655 3.024831 2.507392 1.400824 27 C 7.281676 5.973539 4.407831 3.778585 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486412 5.516680 4.953246 3.764001 2.421446 30 C 5.125060 4.130579 3.771788 2.484877 1.400292 31 C 8.829909 7.726985 6.623696 5.706799 4.231903 32 H 6.320219 7.339354 9.052711 9.475912 10.908691 33 H 4.999403 6.450240 8.783480 8.595310 9.769732 34 H 2.968770 3.076149 4.279150 4.701668 6.052653 35 H 4.842935 5.244579 6.654015 6.264954 6.981839 36 H 1.085542 2.129428 4.483871 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944255 38 H 6.291923 4.839893 2.725379 2.734146 2.161374 39 H 8.227241 6.869127 5.071576 4.655328 3.406622 40 H 6.949369 6.155328 5.896409 4.634549 3.406265 41 H 4.466925 3.730117 4.035688 2.673466 2.145541 42 H 2.752523 4.145137 6.480886 6.199318 7.341430 43 H 3.077336 4.102062 6.081189 6.113106 7.381802 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724329 32 H 11.926384 13.249436 13.639024 12.769216 11.391951 33 H 11.047011 12.169965 12.157115 11.016452 9.767274 34 H 6.985968 8.266534 8.714471 7.997196 6.665108 35 H 8.114404 8.972878 8.842768 7.825043 6.828425 36 H 6.256486 7.319960 7.303551 6.217671 4.927898 37 H 2.914794 4.248420 5.283668 5.309343 4.310931 38 H 1.084729 2.133975 3.386433 3.873186 3.402564 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392550 3.873379 3.395354 2.149167 1.083494 42 H 8.599609 9.713042 9.737733 8.653321 7.387277 43 H 8.470740 9.682896 9.934991 9.031911 7.721400 31 32 33 34 35 31 C 0.000000 32 H 15.054176 0.000000 33 H 13.448193 4.165531 0.000000 34 H 10.112834 5.561695 6.092762 0.000000 35 H 9.972568 8.003775 6.997625 4.185578 0.000000 36 H 8.622639 6.889620 4.865451 3.979351 5.083132 37 H 6.626400 9.743006 9.761305 4.968420 7.445115 38 H 4.587856 11.772495 11.255797 6.877774 8.490679 39 H 2.672164 14.060655 13.148274 9.052582 9.897739 40 H 2.673249 13.250261 11.202937 8.612456 7.985590 41 H 4.602988 10.766425 8.885874 6.258018 6.131322 42 H 11.045236 5.193493 2.568673 4.792613 6.215872 43 H 11.294530 4.798116 3.534783 4.763701 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605889 2.255517 0.000000 39 H 8.319478 4.703008 2.462462 0.000000 40 H 6.541003 6.331132 4.957396 4.298186 0.000000 41 H 4.124340 4.781604 4.293615 4.957498 2.485962 42 H 2.492205 7.489581 8.827422 10.680015 8.921716 43 H 3.227046 6.963876 8.499293 10.550144 9.473402 41 42 43 41 H 0.000000 42 H 6.571590 0.000000 43 H 7.097942 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256894 0.0636733 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7051794496 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000002 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3040. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2515 810. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3040. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3152 488. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001564 -0.000000382 -0.000000076 2 9 -0.000000622 -0.000002008 0.000000404 3 9 -0.000001709 0.000001352 -0.000000039 4 8 0.000001045 0.000000745 -0.000000229 5 1 0.000001140 0.000000949 -0.000000293 6 7 -0.000000613 0.000002497 -0.000000426 7 7 0.000000561 0.000001788 -0.000000399 8 7 -0.000000159 0.000002111 -0.000000371 9 7 0.000000264 -0.000000182 -0.000000078 10 7 -0.000000210 -0.000002272 0.000000388 11 6 0.000000247 0.000002044 -0.000000332 12 6 -0.000000684 0.000002549 -0.000000328 13 6 -0.000000010 0.000002012 -0.000000328 14 6 0.000000244 0.000001097 -0.000000188 15 6 -0.000000533 0.000000246 -0.000000000 16 6 -0.000000252 -0.000000608 0.000000125 17 6 -0.000000848 -0.000001115 0.000000269 18 6 -0.000001812 -0.000001122 0.000000371 19 6 -0.000002080 -0.000000120 0.000000215 20 6 -0.000001456 0.000000522 0.000000064 21 6 -0.000000077 0.000000612 -0.000000016 22 6 0.000000493 0.000000062 -0.000000056 23 6 0.000001584 -0.000001000 -0.000000023 24 6 0.000000832 -0.000000755 0.000000007 25 6 0.000000614 -0.000001056 0.000000144 26 6 0.000001261 -0.000001578 0.000000211 27 6 0.000001101 -0.000001713 0.000000272 28 6 0.000000172 -0.000001681 0.000000302 29 6 -0.000000554 -0.000001267 0.000000365 30 6 -0.000000270 -0.000000834 0.000000206 31 6 0.000000022 -0.000002065 0.000000208 32 1 0.000000603 0.000001885 -0.000000392 33 1 -0.000001339 0.000002899 -0.000000359 34 1 0.000000487 -0.000000760 0.000000081 35 1 -0.000002179 -0.000001603 0.000000504 36 1 -0.000000570 0.000001026 -0.000000135 37 1 0.000002159 -0.000001377 0.000000023 38 1 0.000001964 -0.000001700 0.000000086 39 1 0.000001588 -0.000002227 0.000000203 40 1 -0.000001151 -0.000001108 0.000000274 41 1 -0.000000754 -0.000000526 0.000000144 42 1 -0.000000622 0.000002254 -0.000000322 43 1 0.000000561 0.000002409 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002899 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 0.000000187 RMS 0.000000035 Search for a local minimum. Step number 132 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 1.64D-11 DEPred=-4.79D-12 R=-3.42D+00 Trust test=-3.42D+00 RLast= 1.31D-05 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 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.62651881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58032 0.41968 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 0.00000 -0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 0.00000 2.74789 R13 2.45654 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0.00000 0.00000 0.00747 D92 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12401 D93 3.13493 -0.00000 -0.00000 0.00000 -0.00000 3.13493 D94 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14053 0.00000 0.00000 -0.00000 -0.00000 -3.14053 D99 3.12777 -0.00000 -0.00000 -0.00000 -0.00000 3.12777 D100 -0.00893 -0.00000 -0.00000 -0.00000 -0.00000 -0.00893 D101 -0.00136 -0.00000 -0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13537 -0.00000 -0.00000 0.00000 -0.00000 3.13537 D104 -0.00335 -0.00000 -0.00000 0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.705233D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584634 5.330253 7.265213 2 9 0 -1.125413 7.963678 3.821218 3 9 0 3.877722 9.621049 3.833793 4 8 0 3.100383 5.639142 4.899510 5 1 0 3.273668 5.388920 3.970147 6 7 0 5.295554 7.402833 0.961019 7 7 0 4.412863 6.002100 2.487228 8 7 0 4.967166 7.072492 3.096490 9 7 0 2.037917 7.548858 8.475191 10 7 0 -0.336816 9.378617 15.477736 11 6 0 4.632017 6.248138 1.207803 12 6 0 5.484379 7.896139 2.171186 13 6 0 4.926707 7.188447 4.545413 14 6 0 3.519862 6.944316 5.056012 15 6 0 2.407643 8.020047 4.911261 16 6 0 1.048162 7.531985 4.566385 17 6 0 0.103987 8.391354 4.139986 18 6 0 0.340287 9.823169 4.264340 19 6 0 1.629400 10.191010 4.202195 20 6 0 2.656471 9.360464 4.347695 21 6 0 3.044777 7.597281 6.287413 22 6 0 2.261849 6.935262 7.351266 23 6 0 0.958176 5.544107 8.847039 24 6 0 1.299531 6.773125 9.341385 25 6 0 0.947520 7.316332 10.666804 26 6 0 0.338415 6.517502 11.643108 27 6 0 0.004387 7.043558 12.880760 28 6 0 0.282814 8.386622 13.160060 29 6 0 0.896324 9.193159 12.195954 30 6 0 1.224946 8.657235 10.959774 31 6 0 -0.060423 8.936580 14.444085 32 1 0 4.301010 5.570804 0.434172 33 1 0 5.970557 8.826974 2.424553 34 1 0 0.817718 6.479357 4.673706 35 1 0 -0.478025 10.458585 4.597194 36 1 0 3.667906 8.390602 6.688353 37 1 0 0.377301 4.763377 9.315542 38 1 0 0.129718 5.472122 11.442452 39 1 0 -0.466051 6.422482 13.634618 40 1 0 1.110241 10.232249 12.419969 41 1 0 1.700137 9.271584 10.204308 42 1 0 5.298545 8.173770 4.816165 43 1 0 5.571033 6.420321 4.982500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112767 0.000000 3 F 5.953472 5.270521 0.000000 4 O 2.826563 4.942017 4.194710 0.000000 5 H 3.703207 5.099360 4.277195 0.977934 0.000000 6 N 7.603248 7.051532 3.896609 4.841601 4.147135 7 N 5.592799 6.024933 3.898257 2.770099 1.967944 8 N 5.644039 6.199916 2.868039 2.964836 2.542760 9 N 2.567434 5.642534 5.405685 4.190625 5.146634 10 N 9.355573 11.768532 12.385576 11.734431 12.703459 11 C 6.842607 6.551413 4.340658 4.042954 3.195921 12 C 6.909479 6.812967 2.884602 4.268633 3.796005 13 C 4.692510 6.144395 2.743050 2.420989 2.510332 14 C 3.351250 4.913491 2.964251 1.379832 1.912845 15 C 3.667892 3.697818 2.425959 2.479664 2.925495 16 C 3.524075 2.337960 3.592671 2.811662 3.146602 17 C 4.618409 1.340128 3.980826 4.138833 4.369248 18 C 5.544361 2.408805 3.569267 5.052490 5.324832 19 C 5.745523 3.563024 2.348516 4.834205 5.081095 20 C 5.089533 4.065813 1.350353 3.788113 4.036910 21 C 2.868366 4.858687 3.287809 2.400765 3.209201 22 C 1.744156 4.999242 4.711381 2.897270 3.853170 23 C 1.714746 5.954371 7.090687 4.492334 5.400895 24 C 2.544337 6.145731 6.715007 4.925367 5.887567 25 C 3.990143 7.181793 7.783819 6.380397 7.346503 26 C 4.704103 8.088026 9.118338 7.340034 8.292390 27 C 6.080046 9.175967 10.173190 8.675133 9.634576 28 C 6.766487 9.453885 10.071069 9.150083 10.118593 29 C 6.301430 8.702600 8.888057 8.409935 9.369520 30 C 4.984773 7.547462 7.664578 7.025165 7.983360 31 C 8.200488 10.720356 11.338244 10.581243 11.550127 32 H 7.355249 6.829640 5.304817 4.624438 3.686683 33 H 7.409142 7.283457 2.645085 4.952332 4.634900 34 H 2.936752 2.589537 4.465345 2.442849 2.777721 35 H 6.137808 2.691804 4.500753 6.010277 6.337972 36 H 3.746802 5.601663 3.115531 3.330551 4.068681 37 H 2.445986 6.533580 8.117850 5.261509 6.111750 38 H 4.425633 8.115812 9.442077 7.187686 8.107200 39 H 6.779940 9.955544 11.187286 9.467586 10.414209 40 H 7.129244 9.169683 9.041843 9.034080 9.976861 41 H 4.917897 7.101985 6.741474 6.579985 7.511049 42 H 5.279826 6.503944 2.253532 3.356069 3.545598 43 H 4.721271 6.969427 3.798880 2.592534 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624842 6.143114 0.000000 10 N 15.695935 14.237753 13.665492 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825353 15.431143 12 C 1.320421 2.198957 1.342420 7.192996 14.599600 13 C 3.609695 2.430552 1.454119 4.890619 12.329525 14 C 4.486903 2.878173 2.439436 3.775237 11.375944 15 C 4.932078 3.737506 3.277561 3.613906 11.001280 16 C 5.572763 4.240832 4.210738 4.032203 11.152837 17 C 6.167282 5.196783 5.145754 4.821192 11.389186 18 C 6.428423 5.860424 5.508003 5.077962 11.242612 19 C 5.632037 5.313732 4.699831 5.040471 11.474485 20 C 4.718756 4.221950 3.484199 4.549807 11.525532 21 C 5.785696 4.342542 3.762044 2.408835 9.953410 22 C 7.089235 5.399678 5.043877 1.299943 8.874827 23 C 9.190051 7.252022 7.174732 2.307193 7.768308 24 C 9.305658 7.567482 7.248440 1.377413 6.864475 25 C 10.635561 8.980049 8.574769 2.458902 5.389583 26 C 11.809491 10.034785 9.735401 3.740013 4.831800 27 C 13.046293 11.337760 10.970960 4.878485 3.509017 28 C 13.225431 11.689850 11.177904 5.072498 2.596077 29 C 12.197634 10.807787 10.191626 4.225049 3.510715 30 C 10.868233 9.433801 8.851376 2.839467 4.834405 31 C 14.588761 13.099156 12.550673 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584420 16.196224 33 H 2.150753 3.226493 2.129907 7.328674 14.507682 34 H 5.889641 4.234800 4.478541 4.133280 11.245698 35 H 7.476202 6.944998 6.585426 5.462173 10.934919 36 H 6.035502 4.889719 4.040664 2.560897 9.709131 37 H 10.047587 8.027831 8.066937 3.350035 7.731949 38 H 11.843730 9.940938 9.778403 4.093738 5.635768 39 H 13.956264 12.175584 11.874111 5.844507 3.486047 40 H 12.523178 11.289855 10.572946 4.860292 3.488925 41 H 10.092456 8.809185 8.125920 2.464088 5.654173 42 H 3.931476 3.305228 2.068794 4.940717 12.119325 43 H 4.148919 2.782561 2.084950 5.094644 12.401781 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617667 1.516418 0.000000 15 C 4.669378 4.121852 2.677888 1.554085 0.000000 16 C 5.076648 5.054662 3.893786 2.587352 1.485036 17 C 5.804664 5.750655 4.986981 3.821154 2.457553 18 C 6.367277 5.878471 5.296792 4.361678 2.818460 19 C 5.790365 4.924662 4.472741 3.852774 2.412782 20 C 4.842342 3.857267 3.148130 2.661753 1.475209 21 C 5.490169 4.794194 2.596800 1.472554 1.574314 22 C 6.620572 6.175857 3.877935 2.617416 2.674255 23 C 8.505921 8.401523 6.079233 4.784841 4.870481 24 C 8.805466 8.377701 6.027457 4.829451 4.733786 25 C 10.207314 9.648564 7.302171 6.183552 5.979419 26 C 11.287301 10.867331 8.478199 7.327592 7.201188 27 C 12.581954 12.060356 9.681334 8.578758 8.381056 28 C 12.897485 12.167670 9.859691 8.845016 8.525958 29 C 11.973638 11.100833 8.876578 7.932150 7.531735 30 C 10.607206 9.795985 7.550125 6.561641 6.195910 31 C 14.298457 13.507457 11.221013 10.243215 9.889698 32 H 1.080210 3.134448 4.462126 4.884479 5.443156 33 H 3.150011 1.080287 2.876186 4.058927 4.419186 34 H 5.158955 5.481569 4.171697 2.768380 2.226661 35 H 7.438304 6.928341 6.317247 5.342630 3.791067 36 H 5.962892 4.893757 2.760787 2.185908 2.209894 37 H 9.275912 9.324069 7.023687 5.725013 5.841736 38 H 11.208074 10.977460 8.574731 7.378824 7.371386 39 H 13.433035 12.999599 10.596329 9.473769 9.322409 40 H 12.409218 11.385431 9.264921 8.416925 7.934595 41 H 9.933491 8.985733 6.839101 5.935699 5.484821 42 H 4.143982 2.665994 1.087397 2.175499 2.896547 43 H 3.893549 3.176323 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726961 4.044955 3.616470 2.649924 22 C 3.095913 4.133871 4.643438 4.573459 3.880563 23 C 4.720567 5.567118 6.300261 6.604455 6.139453 24 C 4.841455 5.576966 5.999942 6.180779 5.785547 25 C 6.105059 6.668326 6.902500 7.107735 6.857851 26 C 7.184213 7.737126 8.085397 8.398124 8.165712 27 C 8.393859 8.844638 9.059899 9.373613 9.231186 28 C 8.669914 9.021848 9.011148 9.236474 9.178256 29 C 7.809794 8.134452 7.976001 8.089085 8.044953 30 C 6.494063 6.916412 6.853529 6.941248 6.801719 31 C 10.038466 10.319823 10.226133 10.455879 10.464142 32 H 5.612703 6.269254 6.959893 6.533130 5.690492 33 H 5.522175 6.127734 6.006427 4.885310 3.868625 34 H 1.082889 2.109502 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381289 4.359029 3.684828 2.728060 37 H 5.538026 6.326397 7.149650 7.561300 7.141941 38 H 7.236496 7.864387 8.396501 8.771446 8.475804 39 H 9.260491 9.713364 10.000848 10.371274 10.228823 40 H 8.305062 8.541637 8.202101 8.234260 8.265134 41 H 5.936114 6.332338 6.118550 6.072538 5.934845 42 H 4.305814 5.242899 5.254460 4.231884 2.933984 43 H 4.676036 5.872256 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586846 2.540166 1.475032 0.000000 26 C 6.097031 4.721655 3.024831 2.507392 1.400824 27 C 7.281676 5.973539 4.407831 3.778585 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486412 5.516680 4.953246 3.764001 2.421446 30 C 5.125061 4.130579 3.771788 2.484877 1.400292 31 C 8.829909 7.726985 6.623696 5.706799 4.231903 32 H 6.320218 7.339354 9.052711 9.475912 10.908690 33 H 4.999403 6.450240 8.783480 8.595310 9.769731 34 H 2.968770 3.076149 4.279151 4.701667 6.052653 35 H 4.842936 5.244581 6.654018 6.264956 6.981841 36 H 1.085542 2.129428 4.483871 3.906919 4.937878 37 H 4.931126 3.482382 1.080023 2.211394 2.944255 38 H 6.291923 4.839893 2.725379 2.734146 2.161374 39 H 8.227241 6.869126 5.071576 4.655328 3.406622 40 H 6.949369 6.155329 5.896408 4.634549 3.406265 41 H 4.466925 3.730117 4.035688 2.673466 2.145541 42 H 2.752523 4.145137 6.480886 6.199318 7.341430 43 H 3.077337 4.102062 6.081189 6.113107 7.381804 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926384 13.249435 13.639023 12.769215 11.391950 33 H 11.047011 12.169965 12.157115 11.016452 9.767274 34 H 6.985968 8.266533 8.714470 7.997195 6.665106 35 H 8.114408 8.972882 8.842770 7.825043 6.828426 36 H 6.256486 7.319960 7.303551 6.217671 4.927899 37 H 2.914795 4.248420 5.283668 5.309343 4.310931 38 H 1.084729 2.133975 3.386433 3.873186 3.402564 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599609 9.713042 9.737733 8.653323 7.387279 43 H 8.470740 9.682897 9.934993 9.031913 7.721403 31 32 33 34 35 31 C 0.000000 32 H 15.054176 0.000000 33 H 13.448193 4.165531 0.000000 34 H 10.112833 5.561693 6.092762 0.000000 35 H 9.972570 8.003769 6.997624 4.185578 0.000000 36 H 8.622639 6.889620 4.865451 3.979351 5.083133 37 H 6.626400 9.743006 9.761305 4.968420 7.445118 38 H 4.587856 11.772495 11.255796 6.877775 8.490685 39 H 2.672164 14.060655 13.148273 9.052583 9.897743 40 H 2.673249 13.250260 11.202938 8.612454 7.985589 41 H 4.602988 10.766424 8.885875 6.258016 6.131321 42 H 11.045237 5.193493 2.568673 4.792613 6.215874 43 H 11.294532 4.798116 3.534783 4.763700 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605889 2.255518 0.000000 39 H 8.319478 4.703009 2.462462 0.000000 40 H 6.541004 6.331132 4.957396 4.298186 0.000000 41 H 4.124341 4.781603 4.293615 4.957497 2.485962 42 H 2.492205 7.489581 8.827421 10.680014 8.921718 43 H 3.227047 6.963876 8.499292 10.550144 9.473405 41 42 43 41 H 0.000000 42 H 6.571593 0.000000 43 H 7.097945 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256895 0.0636733 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7052320339 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2139. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2852 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2139. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3229 3106. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 1 cycles NFock= 1 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 0.000001523 -0.000000363 -0.000000095 2 9 -0.000000537 -0.000001981 0.000000452 3 9 -0.000001767 0.000001346 -0.000000146 4 8 0.000001068 0.000000737 -0.000000244 5 1 0.000001163 0.000000954 -0.000000255 6 7 -0.000000518 0.000002406 -0.000000501 7 7 0.000000613 0.000001770 -0.000000502 8 7 -0.000000293 0.000001990 -0.000000325 9 7 0.000000334 -0.000000225 -0.000000114 10 7 -0.000000138 -0.000002311 0.000000385 11 6 0.000000333 0.000001964 -0.000000134 12 6 -0.000000787 0.000002749 -0.000000447 13 6 -0.000000032 0.000002074 -0.000000288 14 6 0.000000222 0.000001019 -0.000000200 15 6 -0.000000448 0.000000252 0.000000030 16 6 -0.000000249 -0.000000636 0.000000047 17 6 -0.000001025 -0.000001134 0.000000270 18 6 -0.000001810 -0.000001054 0.000000428 19 6 -0.000002126 -0.000000139 0.000000264 20 6 -0.000001375 0.000000555 0.000000061 21 6 -0.000000098 0.000000628 -0.000000011 22 6 0.000000478 0.000000112 -0.000000007 23 6 0.000001536 -0.000001032 -0.000000044 24 6 0.000000866 -0.000000731 -0.000000014 25 6 0.000000599 -0.000001049 0.000000158 26 6 0.000001135 -0.000001579 0.000000163 27 6 0.000000996 -0.000001837 0.000000189 28 6 0.000000217 -0.000001678 0.000000238 29 6 -0.000000382 -0.000001244 0.000000295 30 6 -0.000000162 -0.000000830 0.000000236 31 6 -0.000000092 -0.000001955 0.000000414 32 1 0.000000650 0.000001870 -0.000000382 33 1 -0.000001342 0.000002951 -0.000000346 34 1 0.000000498 -0.000000774 0.000000069 35 1 -0.000002168 -0.000001628 0.000000519 36 1 -0.000000587 0.000001018 -0.000000148 37 1 0.000002156 -0.000001370 0.000000023 38 1 0.000001899 -0.000001667 0.000000062 39 1 0.000001522 -0.000002219 0.000000211 40 1 -0.000001092 -0.000001110 0.000000315 41 1 -0.000000711 -0.000000555 0.000000173 42 1 -0.000000639 0.000002280 -0.000000330 43 1 0.000000567 0.000002430 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002951 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 0.000000428 RMS 0.000000113 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= 1.18D-11 DEPred=-1.71D-12 R=-6.93D+00 Trust test=-6.93D+00 RLast= 8.42D-06 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= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.51071867D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25664 0.74336 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 -0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 -0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 -0.00000 0.00000 0.00000 2.74789 R13 2.45654 -0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 -0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 -0.00000 -0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 0.00000 -0.00000 0.00000 0.00000 2.04145 R18 2.86561 0.00000 0.00000 -0.00000 -0.00000 2.86561 R19 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 R20 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 -0.00000 -0.00000 -0.00000 2.93679 R22 2.78272 -0.00000 0.00000 0.00000 0.00000 2.78272 R23 2.80631 0.00000 0.00000 0.00000 0.00000 2.80631 R24 2.78774 0.00000 -0.00000 0.00000 0.00000 2.78774 R25 2.97502 0.00000 -0.00000 0.00000 0.00000 2.97502 R26 2.54363 0.00000 -0.00000 -0.00000 -0.00000 2.54363 R27 2.04636 0.00000 -0.00000 0.00000 0.00000 2.04636 R28 2.75239 -0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 0.00000 -0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 -0.00000 -0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 0.00000 -0.00000 0.00000 0.00000 3.14121 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 0.00000 0.00000 0.00089 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 0.000013 0.000004 NO Predicted change in Energy=-2.276501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584616 5.330264 7.265204 2 9 0 -1.125420 7.963683 3.821214 3 9 0 3.877713 9.621051 3.833778 4 8 0 3.100381 5.639146 4.899511 5 1 0 3.273673 5.388919 3.970150 6 7 0 5.295569 7.402818 0.961023 7 7 0 4.412883 6.002087 2.487238 8 7 0 4.967171 7.072489 3.096495 9 7 0 2.037911 7.548862 8.475189 10 7 0 -0.336793 9.378604 15.477748 11 6 0 4.632042 6.248118 1.207813 12 6 0 5.484383 7.896134 2.171188 13 6 0 4.926703 7.188454 4.545417 14 6 0 3.519857 6.944321 5.056011 15 6 0 2.407638 8.020050 4.911253 16 6 0 1.048156 7.531988 4.566376 17 6 0 0.103981 8.391358 4.139981 18 6 0 0.340281 9.823173 4.264340 19 6 0 1.629393 10.191013 4.202192 20 6 0 2.656465 9.360467 4.347688 21 6 0 3.044767 7.597288 6.287409 22 6 0 2.261838 6.935269 7.351261 23 6 0 0.958160 5.544115 8.847031 24 6 0 1.299523 6.773130 9.341381 25 6 0 0.947518 7.316333 10.666803 26 6 0 0.338418 6.517500 11.643108 27 6 0 0.004396 7.043552 12.880764 28 6 0 0.282824 8.386616 13.160065 29 6 0 0.896329 9.193156 12.195959 30 6 0 1.224944 8.657235 10.959775 31 6 0 -0.060407 8.936570 14.444094 32 1 0 4.301046 5.570776 0.434184 33 1 0 5.970551 8.826976 2.424551 34 1 0 0.817714 6.479359 4.673693 35 1 0 -0.478030 10.458588 4.597197 36 1 0 3.667895 8.390610 6.688349 37 1 0 0.377282 4.763387 9.315532 38 1 0 0.129722 5.472120 11.442450 39 1 0 -0.466037 6.422473 13.634622 40 1 0 1.110247 10.232245 12.419976 41 1 0 1.700132 9.271587 10.204309 42 1 0 5.298536 8.173780 4.816164 43 1 0 5.571030 6.420333 4.982512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112754 0.000000 3 F 5.953473 5.270518 0.000000 4 O 2.826563 4.942022 4.194710 0.000000 5 H 3.703207 5.099373 4.277195 0.977934 0.000000 6 N 7.603246 7.051550 3.896613 4.841598 4.147131 7 N 5.592800 6.024960 3.898265 2.770099 1.967944 8 N 5.644039 6.199928 2.868043 2.964835 2.542758 9 N 2.567434 5.642536 5.405694 4.190624 5.146633 10 N 9.355573 11.768547 12.385591 11.734428 12.703459 11 C 6.842606 6.551442 4.340666 4.042953 3.195918 12 C 6.909477 6.812975 2.884602 4.268630 3.796001 13 C 4.692511 6.144399 2.743053 2.420990 2.510331 14 C 3.351250 4.913493 2.964252 1.379832 1.912845 15 C 3.667888 3.697818 2.425959 2.479664 2.925499 16 C 3.524068 2.337960 3.592669 2.811664 3.146611 17 C 4.618398 1.340128 3.980824 4.138836 4.369260 18 C 5.544348 2.408805 3.569267 5.052492 5.324842 19 C 5.745514 3.563023 2.348516 4.834206 5.081102 20 C 5.089529 4.065813 1.350353 3.788113 4.036914 21 C 2.868366 4.858685 3.287814 2.400765 3.209202 22 C 1.744156 4.999238 4.711386 2.897269 3.853170 23 C 1.714746 5.954364 7.090691 4.492333 5.400894 24 C 2.544337 6.145731 6.715014 4.925365 5.887566 25 C 3.990143 7.181798 7.783830 6.380395 7.346502 26 C 4.704102 8.088034 9.118348 7.340030 8.292388 27 C 6.080046 9.175977 10.173201 8.675130 9.634574 28 C 6.766486 9.453897 10.071082 9.150081 10.118593 29 C 6.301430 8.702610 8.888072 8.409934 9.369521 30 C 4.984773 7.547469 7.664592 7.025164 7.983361 31 C 8.200488 10.720370 11.338258 10.581240 11.550126 32 H 7.355248 6.829678 5.304826 4.624436 3.686681 33 H 7.409140 7.283456 2.645079 4.952329 4.634896 34 H 2.936748 2.589537 4.465342 2.442851 2.777728 35 H 6.137792 2.691805 4.500753 6.010278 6.337982 36 H 3.746803 5.601660 3.115539 3.330551 4.068681 37 H 2.445986 6.533570 8.117853 5.261508 6.111750 38 H 4.425633 8.115818 9.442084 7.187682 8.107196 39 H 6.779940 9.955556 11.187297 9.467582 10.414207 40 H 7.129244 9.169693 9.041859 9.034079 9.976862 41 H 4.917897 7.101990 6.741488 6.579986 7.511051 42 H 5.279828 6.503943 2.253533 3.356070 3.545597 43 H 4.721275 6.969432 3.798882 2.592537 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191236 6.624844 6.143113 0.000000 10 N 15.695940 14.237754 13.665490 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825356 15.431147 12 C 1.320421 2.198957 1.342420 7.192995 14.599600 13 C 3.609695 2.430551 1.454119 4.890615 12.329517 14 C 4.486903 2.878176 2.439436 3.775236 11.375943 15 C 4.932083 3.737517 3.277565 3.613911 11.001290 16 C 5.572771 4.240849 4.210745 4.032209 11.152851 17 C 6.167299 5.196808 5.145765 4.821193 11.389200 18 C 6.428444 5.860450 5.508016 5.077961 11.242624 19 C 5.632055 5.313754 4.699842 5.040471 11.474496 20 C 4.718766 4.221966 3.484206 4.549812 11.525544 21 C 5.785699 4.342546 3.762045 2.408835 9.953410 22 C 7.089236 5.399680 5.043877 1.299943 8.874827 23 C 9.190050 7.252022 7.174731 2.307193 7.768308 24 C 9.305659 7.567483 7.248439 1.377413 6.864475 25 C 10.635563 8.980050 8.574768 2.458903 5.389583 26 C 11.809491 10.034783 9.735397 3.740013 4.831799 27 C 13.046294 11.337759 10.970956 4.878484 3.509017 28 C 13.225434 11.689851 11.177902 5.072498 2.596077 29 C 12.197639 10.807791 10.191626 4.225050 3.510715 30 C 10.868238 9.433804 8.851377 2.839468 4.834405 31 C 14.588765 13.099157 12.550671 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584425 16.196231 33 H 2.150754 3.226493 2.129907 7.328673 14.507681 34 H 5.889642 4.234811 4.478544 4.133290 11.245714 35 H 7.476225 6.945024 6.585438 5.462169 10.934930 36 H 6.035505 4.889723 4.040666 2.560894 9.709129 37 H 10.047585 8.027831 8.066937 3.350035 7.731948 38 H 11.843728 9.940934 9.778398 4.093737 5.635767 39 H 13.956264 12.175581 11.874106 5.844507 3.486047 40 H 12.523185 11.289860 10.572948 4.860293 3.488925 41 H 10.092463 8.809191 8.125922 2.464089 5.654172 42 H 3.931476 3.305228 2.068794 4.940714 12.119319 43 H 4.148919 2.782558 2.084950 5.094634 12.401762 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065745 3.617666 1.516418 0.000000 15 C 4.669389 4.121853 2.677887 1.554084 0.000000 16 C 5.076664 5.054664 3.893788 2.587353 1.485037 17 C 5.804690 5.750662 4.986984 3.821156 2.457553 18 C 6.367306 5.878481 5.296793 4.361678 2.818460 19 C 5.790391 4.924671 4.472742 3.852773 2.412781 20 C 4.842359 3.857271 3.148130 2.661753 1.475209 21 C 5.490173 4.794195 2.596799 1.472554 1.574314 22 C 6.620574 6.175857 3.877933 2.617416 2.674256 23 C 8.505921 8.401521 6.079232 4.784841 4.870481 24 C 8.805468 8.377700 6.027454 4.829450 4.733790 25 C 10.207316 9.648564 7.302167 6.183552 5.979425 26 C 11.287301 10.867329 8.478193 7.327590 7.201194 27 C 12.581955 12.060354 9.681327 8.578757 8.381063 28 C 12.897489 12.167671 9.859684 8.845015 8.525967 29 C 11.973644 11.100835 8.876572 7.932151 7.531744 30 C 10.607212 9.795987 7.550121 6.561641 6.195917 31 C 14.298461 13.507457 11.221006 10.243214 9.889707 32 H 1.080210 3.134448 4.462126 4.884482 5.443169 33 H 3.150011 1.080287 2.876186 4.058925 4.419182 34 H 5.158964 5.481568 4.171698 2.768381 2.226661 35 H 7.438335 6.928352 6.317247 5.342629 3.791066 36 H 5.962897 4.893759 2.760786 2.185909 2.209894 37 H 9.275911 9.324068 7.023687 5.725013 5.841735 38 H 11.208072 10.977456 8.574724 7.378821 7.371389 39 H 13.433034 12.999596 10.596321 9.473766 9.322415 40 H 12.409227 11.385435 9.264916 8.416926 7.934604 41 H 9.933500 8.985737 6.839099 5.935701 5.484829 42 H 4.143982 2.665994 1.087397 2.175499 2.896544 43 H 3.893547 3.176325 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726958 4.044950 3.616465 2.649924 22 C 3.095913 4.133867 4.643431 4.573454 3.880563 23 C 4.720566 5.567111 6.300252 6.604448 6.139452 24 C 4.841459 5.576966 5.999939 6.180777 5.785550 25 C 6.105067 6.668331 6.902501 7.107738 6.857858 26 C 7.184222 7.737132 8.085400 8.398127 8.165719 27 C 8.393869 8.844646 9.059905 9.373618 9.231194 28 C 8.669926 9.021858 9.011156 9.236482 9.178266 29 C 7.809805 8.134462 7.976008 8.089092 8.044963 30 C 6.494073 6.916418 6.853532 6.941252 6.801727 31 C 10.038479 10.319836 10.226143 10.455888 10.464153 32 H 5.612723 6.269288 6.959931 6.533162 5.690511 33 H 5.522171 6.127732 6.006427 4.885310 3.868621 34 H 1.082889 2.109503 3.402441 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381285 4.359022 3.684822 2.728060 37 H 5.538024 6.326389 7.149640 7.561293 7.141940 38 H 7.236503 7.864392 8.396503 8.771448 8.475809 39 H 9.260501 9.713374 10.000855 10.371280 10.228831 40 H 8.305074 8.541647 8.202109 8.234268 8.265145 41 H 5.936124 6.332343 6.118552 6.072541 5.934854 42 H 4.305812 5.242897 5.254455 4.231879 2.933979 43 H 4.676038 5.872259 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097030 4.721655 3.024831 2.507392 1.400824 27 C 7.281676 5.973539 4.407831 3.778585 2.421881 28 C 7.448811 6.305959 5.209429 4.268415 2.793507 29 C 6.486413 5.516681 4.953245 3.764001 2.421446 30 C 5.125061 4.130580 3.771787 2.484877 1.400292 31 C 8.829909 7.726985 6.623695 5.706799 4.231903 32 H 6.320224 7.339357 9.052712 9.475915 10.908695 33 H 4.999401 6.450238 8.783478 8.595308 9.769730 34 H 2.968772 3.076153 4.279153 4.701676 6.052664 35 H 4.842929 5.244571 6.654005 6.264950 6.981839 36 H 1.085542 2.129428 4.483871 3.906918 4.937876 37 H 4.931126 3.482383 1.080023 2.211394 2.944254 38 H 6.291922 4.839892 2.725380 2.734145 2.161374 39 H 8.227240 6.869126 5.071576 4.655328 3.406622 40 H 6.949370 6.155329 5.896408 4.634549 3.406265 41 H 4.466927 3.730118 4.035688 2.673466 2.145541 42 H 2.752522 4.145137 6.480886 6.199316 7.341427 43 H 3.077334 4.102058 6.081187 6.113099 7.381792 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249438 13.639029 12.769224 11.391958 33 H 11.047008 12.169962 12.157114 11.016453 9.767274 34 H 6.985980 8.266547 8.714485 7.997209 6.665119 35 H 8.114409 8.972886 8.842776 7.825047 6.828426 36 H 6.256484 7.319957 7.303549 6.217670 4.927898 37 H 2.914795 4.248420 5.283667 5.309342 4.310930 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599604 9.713037 9.737728 8.653319 7.387275 43 H 8.470726 9.682881 9.934977 9.031899 7.721390 31 32 33 34 35 31 C 0.000000 32 H 15.054182 0.000000 33 H 13.448192 4.165531 0.000000 34 H 10.112848 5.561705 6.092756 0.000000 35 H 9.972579 8.003809 6.997624 4.185578 0.000000 36 H 8.622637 6.889625 4.865451 3.979353 5.083123 37 H 6.626399 9.743005 9.761303 4.968421 7.445103 38 H 4.587856 11.772493 11.255792 6.877785 8.490684 39 H 2.672164 14.060656 13.148270 9.052596 9.897749 40 H 2.673248 13.250272 11.202939 8.612468 7.985595 41 H 4.602988 10.766434 8.885876 6.258028 6.131319 42 H 11.045231 5.193493 2.568673 4.792612 6.215868 43 H 11.294514 4.798114 3.534786 4.763703 7.283344 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605886 2.255519 0.000000 39 H 8.319475 4.703009 2.462462 0.000000 40 H 6.541003 6.331131 4.957396 4.298185 0.000000 41 H 4.124341 4.781603 4.293615 4.957498 2.485962 42 H 2.492205 7.489582 8.827416 10.680008 8.921715 43 H 3.227042 6.963875 8.499279 10.550128 9.473390 41 42 43 41 H 0.000000 42 H 6.571590 0.000000 43 H 7.097934 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256887 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7047017227 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000022 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2838 1353. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2003 764. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001555 -0.000000419 -0.000000072 2 9 -0.000000617 -0.000002013 0.000000392 3 9 -0.000001733 0.000001347 0.000000003 4 8 0.000001078 0.000000768 -0.000000275 5 1 0.000001119 0.000000930 -0.000000296 6 7 -0.000000574 0.000002461 -0.000000421 7 7 0.000000540 0.000001890 -0.000000388 8 7 -0.000000117 0.000002068 -0.000000320 9 7 0.000000166 -0.000000181 -0.000000036 10 7 -0.000000254 -0.000002241 0.000000378 11 6 0.000000149 0.000002091 -0.000000397 12 6 -0.000000674 0.000002524 -0.000000305 13 6 0.000000028 0.000002024 -0.000000326 14 6 0.000000266 0.000001049 -0.000000201 15 6 -0.000000537 0.000000309 -0.000000007 16 6 -0.000000211 -0.000000619 0.000000161 17 6 -0.000000883 -0.000001111 0.000000292 18 6 -0.000001804 -0.000001133 0.000000334 19 6 -0.000002028 -0.000000162 0.000000218 20 6 -0.000001468 0.000000537 0.000000029 21 6 -0.000000062 0.000000643 -0.000000071 22 6 0.000000500 0.000000038 -0.000000027 23 6 0.000001651 -0.000000960 0.000000035 24 6 0.000000791 -0.000000747 0.000000028 25 6 0.000000627 -0.000001059 0.000000133 26 6 0.000001272 -0.000001570 0.000000167 27 6 0.000001068 -0.000001790 0.000000215 28 6 0.000000162 -0.000001666 0.000000283 29 6 -0.000000507 -0.000001248 0.000000314 30 6 -0.000000239 -0.000000888 0.000000181 31 6 0.000000036 -0.000002047 0.000000320 32 1 0.000000578 0.000001900 -0.000000402 33 1 -0.000001341 0.000002862 -0.000000359 34 1 0.000000478 -0.000000753 0.000000093 35 1 -0.000002193 -0.000001597 0.000000502 36 1 -0.000000557 0.000001022 -0.000000130 37 1 0.000002177 -0.000001369 0.000000018 38 1 0.000001942 -0.000001677 0.000000081 39 1 0.000001550 -0.000002227 0.000000209 40 1 -0.000001133 -0.000001089 0.000000287 41 1 -0.000000735 -0.000000541 0.000000162 42 1 -0.000000629 0.000002242 -0.000000331 43 1 0.000000562 0.000002404 -0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002862 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 0.000000309 RMS 0.000000051 Search for a local minimum. Step number 134 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -2.86D-11 DEPred=-2.28D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 4.71D-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 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-6.02952052D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.86333 0.13667 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 0.00000 -0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 -0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 -0.00000 0.00000 0.00000 2.74789 R13 2.45654 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0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 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 0.000029 0.000004 NO Predicted change in Energy=-1.944485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584661 5.330242 7.265224 2 9 0 -1.125412 7.963663 3.821234 3 9 0 3.877720 9.621048 3.833796 4 8 0 3.100393 5.639139 4.899511 5 1 0 3.273669 5.388921 3.970144 6 7 0 5.295542 7.402845 0.961012 7 7 0 4.412847 6.002113 2.487219 8 7 0 4.967161 7.072498 3.096483 9 7 0 2.037924 7.548855 8.475193 10 7 0 -0.336840 9.378631 15.477722 11 6 0 4.631997 6.248155 1.207795 12 6 0 5.484377 7.896145 2.171180 13 6 0 4.926710 7.188448 4.545407 14 6 0 3.519869 6.944314 5.056013 15 6 0 2.407647 8.020043 4.911267 16 6 0 1.048166 7.531978 4.566397 17 6 0 0.103988 8.391343 4.139997 18 6 0 0.340285 9.823159 4.264348 19 6 0 1.629396 10.191003 4.202200 20 6 0 2.656471 9.360461 4.347700 21 6 0 3.044787 7.597277 6.287416 22 6 0 2.261863 6.935257 7.351271 23 6 0 0.958199 5.544096 8.847047 24 6 0 1.299542 6.773120 9.341389 25 6 0 0.947523 7.316331 10.666804 26 6 0 0.338389 6.517511 11.643098 27 6 0 0.004355 7.043571 12.880747 28 6 0 0.282803 8.386629 13.160053 29 6 0 0.896341 9.193156 12.195957 30 6 0 1.224969 8.657228 10.959780 31 6 0 -0.060441 8.936591 14.444074 32 1 0 4.300979 5.570827 0.434162 33 1 0 5.970564 8.826975 2.424548 34 1 0 0.817725 6.479349 4.673721 35 1 0 -0.478028 10.458574 4.597202 36 1 0 3.667917 8.390599 6.688354 37 1 0 0.377331 4.763363 9.315553 38 1 0 0.129672 5.472136 11.442437 39 1 0 -0.466106 6.422502 13.634597 40 1 0 1.110275 10.232242 12.419977 41 1 0 1.700181 9.271571 10.204322 42 1 0 5.298549 8.173771 4.816160 43 1 0 5.571040 6.420321 4.982488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112775 0.000000 3 F 5.953473 5.270522 0.000000 4 O 2.826563 4.942015 4.194710 0.000000 5 H 3.703206 5.099351 4.277192 0.977934 0.000000 6 N 7.603250 7.051527 3.896605 4.841603 4.147137 7 N 5.592796 6.024913 3.898246 2.770097 1.967943 8 N 5.644038 6.199910 2.868034 2.964836 2.542761 9 N 2.567434 5.642525 5.405682 4.190627 5.146634 10 N 9.355573 11.768504 12.385568 11.734433 12.703460 11 C 6.842606 6.551395 4.340648 4.042954 3.195921 12 C 6.909481 6.812969 2.884602 4.268635 3.796008 13 C 4.692508 6.144393 2.743049 2.420989 2.510333 14 C 3.351249 4.913490 2.964250 1.379832 1.912844 15 C 3.667895 3.697818 2.425959 2.479665 2.925493 16 C 3.524080 2.337960 3.592672 2.811661 3.146597 17 C 4.618417 1.340128 3.980827 4.138832 4.369240 18 C 5.544369 2.408805 3.569267 5.052490 5.324825 19 C 5.745530 3.563024 2.348516 4.834205 5.081089 20 C 5.089537 4.065814 1.350353 3.788113 4.036906 21 C 2.868366 4.858688 3.287808 2.400766 3.209201 22 C 1.744156 4.999241 4.711380 2.897271 3.853170 23 C 1.714746 5.954371 7.090686 4.492335 5.400895 24 C 2.544337 6.145722 6.715004 4.925368 5.887567 25 C 3.990143 7.181777 7.783815 6.380399 7.346503 26 C 4.704103 8.087992 9.118334 7.340039 8.292394 27 C 6.080047 9.175932 10.173184 8.675137 9.634579 28 C 6.766487 9.453862 10.071062 9.150086 10.118594 29 C 6.301431 8.702593 8.888051 8.409935 9.369519 30 C 4.984774 7.547461 7.664574 7.025165 7.983358 31 C 8.200488 10.720330 11.338236 10.581245 11.550128 32 H 7.355248 6.829615 5.304804 4.624437 3.686682 33 H 7.409145 7.283468 2.645095 4.952335 4.634904 34 H 2.936754 2.589537 4.465346 2.442848 2.777717 35 H 6.137819 2.691804 4.500753 6.010278 6.337966 36 H 3.746801 5.601665 3.115530 3.330552 4.068681 37 H 2.445986 6.533583 8.117850 5.261509 6.111750 38 H 4.425634 8.115767 9.442073 7.187694 8.107206 39 H 6.779941 9.955499 11.187280 9.467592 10.414214 40 H 7.129244 9.169685 9.041837 9.034078 9.976858 41 H 4.917898 7.102001 6.741470 6.579983 7.511045 42 H 5.279824 6.503944 2.253532 3.356069 3.545599 43 H 4.721268 6.969424 3.798879 2.592533 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624839 6.143115 0.000000 10 N 15.695934 14.237751 13.665495 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825350 15.431139 12 C 1.320421 2.198957 1.342420 7.192998 14.599602 13 C 3.609695 2.430552 1.454119 4.890623 12.329532 14 C 4.486904 2.878168 2.439435 3.775238 11.375945 15 C 4.932077 3.737495 3.277559 3.613901 11.001270 16 C 5.572762 4.240818 4.210735 4.032194 11.152820 17 C 6.167278 5.196764 5.145748 4.821183 11.389164 18 C 6.428416 5.860404 5.507996 5.077957 11.242591 19 C 5.632029 5.313713 4.699825 5.040467 11.474469 20 C 4.718751 4.221936 3.484194 4.549803 11.525521 21 C 5.785696 4.342537 3.762043 2.408835 9.953409 22 C 7.089236 5.399674 5.043877 1.299943 8.874827 23 C 9.190052 7.252019 7.174732 2.307193 7.768309 24 C 9.305659 7.567480 7.248442 1.377413 6.864475 25 C 10.635561 8.980047 8.574771 2.458903 5.389583 26 C 11.809494 10.034787 9.735408 3.740015 4.831799 27 C 13.046296 11.337762 10.970966 4.878486 3.509017 28 C 13.225430 11.689848 11.177906 5.072498 2.596077 29 C 12.197630 10.807782 10.191624 4.225048 3.510715 30 C 10.868230 9.433795 8.851373 2.839465 4.834405 31 C 14.588760 13.099154 12.550675 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584415 16.196216 33 H 2.150754 3.226493 2.129907 7.328680 14.507688 34 H 5.889644 4.234790 4.478541 4.133269 11.245679 35 H 7.476194 6.944978 6.585419 5.462169 10.934895 36 H 6.035501 4.889715 4.040664 2.560899 9.709134 37 H 10.047588 8.027828 8.066937 3.350035 7.731951 38 H 11.843738 9.940944 9.778415 4.093742 5.635767 39 H 13.956269 12.175587 11.874120 5.844509 3.486047 40 H 12.523172 11.289846 10.572941 4.860290 3.488925 41 H 10.092450 8.809176 8.125912 2.464084 5.654172 42 H 3.931476 3.305227 2.068794 4.940721 12.119332 43 H 4.148918 2.782566 2.084951 5.094652 12.401797 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065741 3.617670 1.516418 0.000000 15 C 4.669371 4.121855 2.677888 1.554085 0.000000 16 C 5.076637 5.054666 3.893785 2.587351 1.485036 17 C 5.804647 5.750656 4.986979 3.821154 2.457553 18 C 6.367257 5.878471 5.296791 4.361678 2.818460 19 C 5.790347 4.924661 4.472740 3.852774 2.412782 20 C 4.842329 3.857268 3.148129 2.661753 1.475209 21 C 5.490165 4.794196 2.596800 1.472554 1.574314 22 C 6.620569 6.175859 3.877936 2.617416 2.674254 23 C 8.505919 8.401525 6.079234 4.784841 4.870480 24 C 8.805464 8.377704 6.027461 4.829451 4.733782 25 C 10.207311 9.648567 7.302177 6.183553 5.979413 26 C 11.287301 10.867339 8.478211 7.327596 7.201179 27 C 12.581954 12.060362 9.681346 8.578761 8.381046 28 C 12.897482 12.167673 9.859697 8.845017 8.525950 29 C 11.973632 11.100832 8.876578 7.932149 7.531730 30 C 10.607200 9.795983 7.550125 6.561639 6.195905 31 C 14.298453 13.507459 11.221020 10.243216 9.889688 32 H 1.080210 3.134448 4.462126 4.884476 5.443145 33 H 3.150011 1.080287 2.876186 4.058932 4.419195 34 H 5.158950 5.481575 4.171696 2.768379 2.226661 35 H 7.438283 6.928340 6.317246 5.342631 3.791067 36 H 5.962889 4.893758 2.760788 2.185908 2.209894 37 H 9.275911 9.324071 7.023687 5.725013 5.841736 38 H 11.208078 10.977471 8.574749 7.378831 7.371375 39 H 13.433036 12.999607 10.596344 9.473773 9.322397 40 H 12.409210 11.385427 9.264918 8.416922 7.934590 41 H 9.933483 8.985728 6.839094 5.935695 5.484821 42 H 4.143982 2.665994 1.087397 2.175500 2.896548 43 H 3.893552 3.176321 1.093718 2.118319 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726962 4.044958 3.616472 2.649925 22 C 3.095910 4.133871 4.643440 4.573461 3.880563 23 C 4.720565 5.567118 6.300264 6.604457 6.139454 24 C 4.841447 5.576958 5.999938 6.180776 5.785544 25 C 6.105047 6.668314 6.902490 7.107728 6.857846 26 C 7.184193 7.737099 8.085373 8.398107 8.165703 27 C 8.393838 8.844610 9.059873 9.373594 9.231175 28 C 8.669899 9.021829 9.011132 9.236461 9.178247 29 C 7.809786 8.134446 7.975997 8.089081 8.044948 30 C 6.494059 6.916410 6.853530 6.941248 6.801716 31 C 10.038449 10.319803 10.226114 10.455864 10.464131 32 H 5.612688 6.269231 6.959867 6.533106 5.690475 33 H 5.522186 6.127744 6.006437 4.885320 3.868634 34 H 1.082889 2.109502 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381291 4.359033 3.684832 2.728061 37 H 5.538026 6.326400 7.149656 7.561304 7.141943 38 H 7.236471 7.864353 8.396470 8.771425 8.475793 39 H 9.260465 9.713329 10.000815 10.371251 10.228810 40 H 8.305059 8.541638 8.202104 8.234260 8.265130 41 H 5.936119 6.332351 6.118567 6.072548 5.934848 42 H 4.305814 5.242899 5.254461 4.231885 2.933984 43 H 4.676035 5.872254 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097033 4.721657 3.024830 2.507392 1.400824 27 C 7.281678 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209431 4.268415 2.793507 29 C 6.486410 5.516679 4.953248 3.764001 2.421446 30 C 5.125058 4.130578 3.771790 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320213 7.339350 9.052708 9.475907 10.908685 33 H 4.999407 6.450245 8.783484 8.595315 9.769737 34 H 2.968767 3.076144 4.279145 4.701656 6.052638 35 H 4.842940 5.244584 6.654023 6.264953 6.981830 36 H 1.085542 2.129429 4.483872 3.906921 4.937880 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291928 4.839896 2.725377 2.734146 2.161375 39 H 8.227244 6.869128 5.071575 4.655328 3.406622 40 H 6.949366 6.155327 5.896411 4.634549 3.406265 41 H 4.466921 3.730114 4.035690 2.673466 2.145541 42 H 2.752523 4.145138 6.480886 6.199321 7.341435 43 H 3.077339 4.102065 6.081192 6.113115 7.381815 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926381 13.249431 13.639017 12.769207 11.391942 33 H 11.047021 12.169974 12.157121 11.016454 9.767275 34 H 6.985946 8.266510 8.714453 7.997185 6.665099 35 H 8.114380 8.972851 8.842751 7.825040 6.828429 36 H 6.256493 7.319966 7.303554 6.217670 4.927897 37 H 2.914793 4.248419 5.283670 5.309347 4.310935 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599620 9.713054 9.737740 8.653323 7.387277 43 H 8.470762 9.682919 9.935008 9.031919 7.721406 31 32 33 34 35 31 C 0.000000 32 H 15.054168 0.000000 33 H 13.448198 4.165531 0.000000 34 H 10.112814 5.561684 6.092773 0.000000 35 H 9.972548 8.003741 6.997633 4.185577 0.000000 36 H 8.622642 6.889615 4.865454 3.979349 5.083139 37 H 6.626402 9.743003 9.761309 4.968417 7.445126 38 H 4.587856 11.772495 11.255810 6.877747 8.490648 39 H 2.672164 14.060652 13.148285 9.052555 9.897703 40 H 2.673248 13.250250 11.202936 8.612448 7.985596 41 H 4.602988 10.766414 8.885871 6.258017 6.131343 42 H 11.045244 5.193492 2.568674 4.792613 6.215875 43 H 11.294547 4.798120 3.534778 4.763699 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605899 2.255510 0.000000 39 H 8.319486 4.703006 2.462461 0.000000 40 H 6.541000 6.331136 4.957396 4.298185 0.000000 41 H 4.124333 4.781608 4.293615 4.957497 2.485961 42 H 2.492205 7.489580 8.827438 10.680029 8.921714 43 H 3.227049 6.963876 8.499322 10.550172 9.473405 41 42 43 41 H 0.000000 42 H 6.571583 0.000000 43 H 7.097938 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256902 0.0636733 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7057641308 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000060 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2480 2422. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2009 783. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001615 -0.000000451 -0.000000089 2 9 -0.000000618 -0.000002001 0.000000415 3 9 -0.000001718 0.000001365 -0.000000055 4 8 0.000001027 0.000000761 -0.000000176 5 1 0.000001141 0.000000943 -0.000000283 6 7 -0.000000741 0.000002663 -0.000000419 7 7 0.000000592 0.000001765 -0.000000440 8 7 -0.000000153 0.000002233 -0.000000382 9 7 0.000000259 -0.000000237 0.000000042 10 7 -0.000000170 -0.000002292 0.000000408 11 6 0.000000331 0.000001902 -0.000000267 12 6 -0.000000591 0.000002456 -0.000000333 13 6 -0.000000104 0.000001994 -0.000000333 14 6 0.000000246 0.000001220 -0.000000216 15 6 -0.000000503 0.000000117 -0.000000065 16 6 -0.000000356 -0.000000513 0.000000094 17 6 -0.000000779 -0.000001187 0.000000286 18 6 -0.000001788 -0.000001104 0.000000397 19 6 -0.000002148 -0.000000039 0.000000201 20 6 -0.000001440 0.000000451 0.000000120 21 6 -0.000000111 0.000000543 0.000000001 22 6 0.000000453 0.000000096 -0.000000093 23 6 0.000001511 -0.000000866 -0.000000099 24 6 0.000000901 -0.000000746 0.000000083 25 6 0.000000613 -0.000001061 0.000000140 26 6 0.000001289 -0.000001541 0.000000100 27 6 0.000001079 -0.000001807 0.000000257 28 6 0.000000217 -0.000001764 0.000000215 29 6 -0.000000486 -0.000001188 0.000000261 30 6 -0.000000289 -0.000000943 0.000000155 31 6 -0.000000099 -0.000001936 0.000000409 32 1 0.000000629 0.000001871 -0.000000404 33 1 -0.000001353 0.000002867 -0.000000352 34 1 0.000000511 -0.000000750 0.000000059 35 1 -0.000002170 -0.000001612 0.000000510 36 1 -0.000000564 0.000001055 -0.000000135 37 1 0.000002149 -0.000001364 0.000000026 38 1 0.000001972 -0.000001698 0.000000098 39 1 0.000001579 -0.000002235 0.000000233 40 1 -0.000001139 -0.000001078 0.000000300 41 1 -0.000000752 -0.000000525 0.000000150 42 1 -0.000000621 0.000002240 -0.000000315 43 1 0.000000581 0.000002398 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002867 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 0.000000212 RMS 0.000000040 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= -3.46D-11 DEPred=-1.94D-11 R= 1.78D+00 Trust test= 1.78D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.54795754D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 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2.04095 0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 -0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61855 R40 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 -0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 -0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 -0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A7 2.27655 -0.00000 0.00000 0.00000 0.00000 2.27656 A8 1.95004 0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 -0.00000 0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A12 1.92560 -0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 0.00000 0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90266 A18 1.95982 -0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97809 0.00000 0.00000 0.00000 0.00000 1.97809 A22 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A23 2.00006 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A24 2.11901 -0.00000 0.00000 0.00000 0.00000 2.11901 A25 2.10540 -0.00000 0.00000 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D96 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13687 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14053 D99 3.12777 -0.00000 0.00000 -0.00001 -0.00001 3.12776 D100 -0.00892 -0.00000 0.00000 -0.00000 -0.00000 -0.00893 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13537 D104 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14120 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000255 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.715661D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584609 5.330261 7.265204 2 9 0 -1.125410 7.963700 3.821208 3 9 0 3.877733 9.621049 3.833802 4 8 0 3.100374 5.639141 4.899509 5 1 0 3.273660 5.388917 3.970146 6 7 0 5.295558 7.402827 0.961023 7 7 0 4.412870 6.002090 2.487230 8 7 0 4.967167 7.072484 3.096493 9 7 0 2.037915 7.548856 8.475191 10 7 0 -0.336805 9.378610 15.477741 11 6 0 4.632026 6.248129 1.207806 12 6 0 5.484382 7.896131 2.171191 13 6 0 4.926705 7.188438 4.545417 14 6 0 3.519858 6.944314 5.056012 15 6 0 2.407645 8.020048 4.911257 16 6 0 1.048162 7.531994 4.566376 17 6 0 0.103992 8.391369 4.139980 18 6 0 0.340298 9.823182 4.264342 19 6 0 1.629413 10.191019 4.202200 20 6 0 2.656480 9.360467 4.347698 21 6 0 3.044772 7.597279 6.287412 22 6 0 2.261839 6.935264 7.351263 23 6 0 0.958153 5.544115 8.847030 24 6 0 1.299523 6.773127 9.341382 25 6 0 0.947517 7.316332 10.666804 26 6 0 0.338457 6.517488 11.643124 27 6 0 0.004432 7.043543 12.880778 28 6 0 0.282818 8.386618 13.160062 29 6 0 0.896285 9.193169 12.195940 30 6 0 1.224904 8.657246 10.959758 31 6 0 -0.060415 8.936575 14.444089 32 1 0 4.301022 5.570795 0.434173 33 1 0 5.970556 8.826969 2.424559 34 1 0 0.817714 6.479366 4.673690 35 1 0 -0.478011 10.458600 4.597199 36 1 0 3.667903 8.390599 6.688353 37 1 0 0.377266 4.763392 9.315530 38 1 0 0.129797 5.472098 11.442480 39 1 0 -0.465970 6.422456 13.634649 40 1 0 1.110172 10.232267 12.419944 41 1 0 1.700062 9.271606 10.204280 42 1 0 5.298548 8.173759 4.816170 43 1 0 5.571026 6.420308 4.982503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112760 0.000000 3 F 5.953470 5.270522 0.000000 4 O 2.826564 4.942019 4.194712 0.000000 5 H 3.703207 5.099364 4.277199 0.977934 0.000000 6 N 7.603248 7.051530 3.896613 4.841601 4.147135 7 N 5.592804 6.024944 3.898268 2.770102 1.967948 8 N 5.644040 6.199917 2.868044 2.964836 2.542760 9 N 2.567434 5.642541 5.405683 4.190624 5.146633 10 N 9.355572 11.768544 12.385574 11.734429 12.703459 11 C 6.842609 6.551421 4.340668 4.042956 3.195923 12 C 6.909478 6.812963 2.884603 4.268632 3.796005 13 C 4.692512 6.144396 2.743052 2.420989 2.510332 14 C 3.351251 4.913492 2.964251 1.379832 1.912845 15 C 3.667889 3.697818 2.425958 2.479663 2.925496 16 C 3.524071 2.337960 3.592672 2.811662 3.146604 17 C 4.618402 1.340128 3.980827 4.138834 4.369252 18 C 5.544350 2.408805 3.569267 5.052489 5.324835 19 C 5.745517 3.563025 2.348516 4.834206 5.081100 20 C 5.089529 4.065813 1.350353 3.788113 4.036913 21 C 2.868366 4.858687 3.287806 2.400765 3.209201 22 C 1.744156 4.999242 4.711378 2.897270 3.853170 23 C 1.714746 5.954369 7.090684 4.492334 5.400895 24 C 2.544337 6.145737 6.715004 4.925366 5.887566 25 C 3.990143 7.181803 7.783817 6.380396 7.346502 26 C 4.704103 8.088065 9.118337 7.340029 8.292387 27 C 6.080046 9.176004 10.173189 8.675129 9.634573 28 C 6.766486 9.453897 10.071066 9.150082 10.118592 29 C 6.301429 8.702585 8.888052 8.409936 9.369522 30 C 4.984772 7.547442 7.664573 7.025167 7.983361 31 C 8.200487 10.720368 11.338241 10.581241 11.550126 32 H 7.355253 6.829654 5.304829 4.624441 3.686686 33 H 7.409139 7.283446 2.645078 4.952330 4.634899 34 H 2.936752 2.589537 4.465345 2.442848 2.777720 35 H 6.137794 2.691805 4.500753 6.010275 6.337975 36 H 3.746804 5.601661 3.115526 3.330551 4.068682 37 H 2.445987 6.533573 8.117847 5.261511 6.111752 38 H 4.425633 8.115874 9.442076 7.187677 8.107193 39 H 6.779941 9.955598 11.187286 9.467580 10.414205 40 H 7.129242 9.169650 9.041837 9.034083 9.976864 41 H 4.917895 7.101938 6.741466 6.579990 7.511053 42 H 5.279829 6.503945 2.253533 3.356069 3.545598 43 H 4.721276 6.969428 3.798882 2.592534 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624845 6.143113 0.000000 10 N 15.695935 14.237756 13.665491 7.617284 0.000000 11 C 1.354439 1.321170 2.087827 7.825355 15.431146 12 C 1.320421 2.198957 1.342420 7.192993 14.599597 13 C 3.609695 2.430552 1.454119 4.890617 12.329522 14 C 4.486901 2.878176 2.439435 3.775236 11.375943 15 C 4.932075 3.737512 3.277560 3.613910 11.001286 16 C 5.572759 4.240839 4.210737 4.032211 11.152848 17 C 6.167280 5.196794 5.145755 4.821197 11.389196 18 C 6.428425 5.860436 5.508006 5.077962 11.242617 19 C 5.632039 5.313745 4.699835 5.040471 11.474487 20 C 4.718757 4.221960 3.484201 4.549807 11.525534 21 C 5.785696 4.342546 3.762044 2.408834 9.953409 22 C 7.089234 5.399682 5.043877 1.299943 8.874827 23 C 9.190050 7.252025 7.174732 2.307193 7.768307 24 C 9.305657 7.567485 7.248439 1.377413 6.864475 25 C 10.635560 8.980052 8.574768 2.458903 5.389582 26 C 11.809486 10.034783 9.735393 3.740010 4.831800 27 C 13.046290 11.337759 10.970953 4.878483 3.509017 28 C 13.225429 11.689853 11.177902 5.072498 2.596077 29 C 12.197635 10.807794 10.191630 4.225051 3.510715 30 C 10.868234 9.433807 8.851381 2.839470 4.834405 31 C 14.588760 13.099159 12.550671 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584425 16.196230 33 H 2.150754 3.226493 2.129907 7.328668 14.507677 34 H 5.889633 4.234802 4.478538 4.133292 11.245712 35 H 7.476204 6.945011 6.585428 5.462171 10.934922 36 H 6.035501 4.889723 4.040665 2.560894 9.709130 37 H 10.047587 8.027836 8.066940 3.350035 7.731946 38 H 11.843722 9.940931 9.778389 4.093733 5.635768 39 H 13.956259 12.175580 11.874100 5.844505 3.486046 40 H 12.523181 11.289864 10.572955 4.860296 3.488925 41 H 10.092459 8.809196 8.125931 2.464094 5.654173 42 H 3.931476 3.305228 2.068794 4.940715 12.119323 43 H 4.148919 2.782557 2.084949 5.094641 12.401776 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065745 3.617665 1.516418 0.000000 15 C 4.669381 4.121848 2.677887 1.554084 0.000000 16 C 5.076651 5.054657 3.893786 2.587353 1.485037 17 C 5.804672 5.750651 4.986982 3.821155 2.457552 18 C 6.367287 5.878469 5.296792 4.361676 2.818459 19 C 5.790377 4.924662 4.472743 3.852774 2.412783 20 C 4.842351 3.857265 3.148131 2.661752 1.475209 21 C 5.490171 4.794193 2.596800 1.472554 1.574315 22 C 6.620574 6.175855 3.877935 2.617416 2.674256 23 C 8.505923 8.401521 6.079234 4.784842 4.870481 24 C 8.805468 8.377698 6.027456 4.829450 4.733789 25 C 10.207316 9.648562 7.302169 6.183552 5.979423 26 C 11.287300 10.867323 8.478186 7.327587 7.201198 27 C 12.581955 12.060349 9.681323 8.578754 8.381065 28 C 12.897487 12.167668 9.859688 8.845015 8.525963 29 C 11.973643 11.100835 8.876584 7.932153 7.531735 30 C 10.607210 9.795987 7.550133 6.561644 6.195907 31 C 14.298459 13.507454 11.221010 10.243215 9.889703 32 H 1.080210 3.134448 4.462126 4.884482 5.443161 33 H 3.150011 1.080287 2.876186 4.058923 4.419177 34 H 5.158954 5.481562 4.171696 2.768380 2.226661 35 H 7.438315 6.928340 6.317246 5.342628 3.791065 36 H 5.962894 4.893756 2.760788 2.185908 2.209893 37 H 9.275916 9.324069 7.023690 5.725015 5.841735 38 H 11.208071 10.977446 8.574709 7.378815 7.371398 39 H 13.433034 12.999588 10.596312 9.473763 9.322421 40 H 12.409224 11.385437 9.264934 8.416930 7.934590 41 H 9.933498 8.985740 6.839119 5.935706 5.484812 42 H 4.143983 2.665994 1.087397 2.175499 2.896548 43 H 3.893547 3.176325 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726960 4.044951 3.616467 2.649923 22 C 3.095916 4.133871 4.643433 4.573456 3.880561 23 C 4.720568 5.567115 6.300253 6.604449 6.139450 24 C 4.841461 5.576970 5.999940 6.180777 5.785546 25 C 6.105068 6.668333 6.902501 7.107736 6.857852 26 C 7.184237 7.737155 8.085421 8.398139 8.165720 27 C 8.393881 8.844665 9.059921 9.373627 9.231194 28 C 8.669923 9.021856 9.011151 9.236475 9.178257 29 C 7.809790 8.134440 7.975982 8.089071 8.044947 30 C 6.494056 6.916395 6.853505 6.941231 6.801711 31 C 10.038476 10.319833 10.226137 10.455881 10.464144 32 H 5.612710 6.269267 6.959909 6.533146 5.690503 33 H 5.522165 6.127723 6.006417 4.885301 3.868616 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478941 4.381286 4.359022 3.684822 2.728055 37 H 5.538025 6.326390 7.149639 7.561292 7.141937 38 H 7.236530 7.864434 8.396541 8.771472 8.475817 39 H 9.260521 9.713405 10.000883 10.371297 10.228835 40 H 8.305049 8.541610 8.202066 8.234235 8.265122 41 H 5.936092 6.332298 6.118501 6.072502 5.934828 42 H 4.305815 5.242900 5.254460 4.231885 2.933985 43 H 4.676036 5.872256 6.281387 5.510304 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612735 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097027 4.721653 3.024833 2.507392 1.400824 27 C 7.281673 5.973538 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209428 4.268414 2.793506 29 C 6.486414 5.516681 4.953243 3.764001 2.421446 30 C 5.125063 4.130581 3.771785 2.484877 1.400292 31 C 8.829908 7.726985 6.623694 5.706799 4.231903 32 H 6.320222 7.339358 9.052715 9.475916 10.908695 33 H 4.999398 6.450235 8.783476 8.595305 9.769726 34 H 2.968773 3.076156 4.279157 4.701679 6.052666 35 H 4.842930 5.244573 6.654006 6.264951 6.981839 36 H 1.085542 2.129428 4.483871 3.906917 4.937876 37 H 4.931126 3.482383 1.080023 2.211393 2.944253 38 H 6.291916 4.839888 2.725384 2.734145 2.161374 39 H 8.227236 6.869124 5.071578 4.655328 3.406622 40 H 6.949373 6.155331 5.896405 4.634549 3.406264 41 H 4.466931 3.730120 4.035684 2.673466 2.145541 42 H 2.752524 4.145137 6.480887 6.199316 7.341428 43 H 3.077338 4.102063 6.081191 6.113105 7.381800 26 27 28 29 30 26 C 0.000000 27 C 1.385675 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926388 13.249440 13.639028 12.769221 11.391955 33 H 11.046999 12.169953 12.157109 11.016452 9.767274 34 H 6.985996 8.266560 8.714484 7.997196 6.665104 35 H 8.114434 8.972906 8.842771 7.825016 6.828393 36 H 6.256477 7.319952 7.303549 6.217676 4.927905 37 H 2.914799 4.248422 5.283665 5.309338 4.310925 38 H 1.084729 2.133976 3.386433 3.873186 3.402564 39 H 2.149955 1.084136 2.154960 3.406240 3.874066 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083495 42 H 8.599595 9.713030 9.737731 8.653330 7.387288 43 H 8.470720 9.682879 9.934989 9.031923 7.721415 31 32 33 34 35 31 C 0.000000 32 H 15.054181 0.000000 33 H 13.448187 4.165531 0.000000 34 H 10.112847 5.561695 6.092751 0.000000 35 H 9.972572 8.003786 6.997614 4.185577 0.000000 36 H 8.622638 6.889623 4.865447 3.979354 5.083125 37 H 6.626397 9.743011 9.761303 4.968424 7.445102 38 H 4.587857 11.772497 11.255777 6.877815 8.490731 39 H 2.672164 14.060659 13.148258 9.052617 9.897783 40 H 2.673248 13.250266 11.202942 8.612447 7.985542 41 H 4.602989 10.766429 8.885881 6.258000 6.131257 42 H 11.045234 5.193494 2.568673 4.792613 6.215873 43 H 11.294527 4.798113 3.534787 4.763700 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605873 2.255532 0.000000 39 H 8.319467 4.703013 2.462463 0.000000 40 H 6.541014 6.331124 4.957396 4.298185 0.000000 41 H 4.124356 4.781595 4.293615 4.957498 2.485962 42 H 2.492206 7.489583 8.827397 10.679996 8.921734 43 H 3.227050 6.963881 8.499258 10.550117 9.473425 41 42 43 41 H 0.000000 42 H 6.571613 0.000000 43 H 7.097973 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636733 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050383074 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000081 0.000055 -0.000036 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1010. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2637 2496. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1010. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3229 3106. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001480 -0.000000276 -0.000000129 2 9 -0.000000591 -0.000001939 0.000000381 3 9 -0.000001702 0.000001360 -0.000000097 4 8 0.000001096 0.000000808 -0.000000254 5 1 0.000001171 0.000000966 -0.000000293 6 7 -0.000000151 0.000002228 -0.000000174 7 7 0.000000413 0.000001765 -0.000000235 8 7 0.000000144 0.000001930 -0.000000391 9 7 0.000000125 -0.000000100 0.000000011 10 7 -0.000000225 -0.000002195 0.000000499 11 6 0.000000122 0.000002348 -0.000000505 12 6 -0.000001228 0.000002920 -0.000000604 13 6 0.000000170 0.000002022 -0.000000348 14 6 0.000000129 0.000000675 -0.000000128 15 6 -0.000000618 0.000000690 0.000000066 16 6 0.000000044 -0.000000696 0.000000183 17 6 -0.000000976 -0.000001323 0.000000334 18 6 -0.000001911 -0.000000832 0.000000298 19 6 -0.000001873 -0.000000373 0.000000347 20 6 -0.000001554 0.000000436 0.000000019 21 6 0.000000000 0.000000760 -0.000000355 22 6 0.000000582 -0.000000097 -0.000000068 23 6 0.000001648 -0.000001097 0.000000199 24 6 0.000000748 -0.000000731 0.000000016 25 6 0.000000612 -0.000001145 0.000000053 26 6 0.000001220 -0.000001585 0.000000257 27 6 0.000001046 -0.000002072 0.000000096 28 6 0.000000179 -0.000001464 0.000000476 29 6 -0.000000409 -0.000001245 0.000000131 30 6 -0.000000196 -0.000000733 0.000000247 31 6 0.000000007 -0.000002177 0.000000109 32 1 0.000000586 0.000001861 -0.000000309 33 1 -0.000001329 0.000002799 -0.000000363 34 1 0.000000447 -0.000000705 0.000000107 35 1 -0.000002245 -0.000001623 0.000000467 36 1 -0.000000587 0.000000937 -0.000000103 37 1 0.000002223 -0.000001341 -0.000000009 38 1 0.000001913 -0.000001608 0.000000090 39 1 0.000001551 -0.000002211 0.000000222 40 1 -0.000001131 -0.000001076 0.000000303 41 1 -0.000000775 -0.000000567 0.000000226 42 1 -0.000000643 0.000002225 -0.000000339 43 1 0.000000488 0.000002481 -0.000000431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002920 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 0.000000247 RMS 0.000000061 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= 2.91D-11 DEPred=-2.72D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-4.40285127D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57252 0.42748 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 -0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 0.00000 2.74789 R13 2.45654 0.00000 -0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 -0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 0.00000 0.00000 0.00000 0.00000 2.86561 R19 2.05488 -0.00000 -0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 0.00000 0.00000 2.93679 R22 2.78272 -0.00000 -0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 -0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 -0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 -0.00000 -0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 -0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 0.00000 -0.00000 0.00000 -0.00000 2.53602 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51117 -0.00000 -0.00000 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D109 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 0.00000 -0.00000 0.00089 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=-1.387424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584626 5.330257 7.265210 2 9 0 -1.125412 7.963685 3.821211 3 9 0 3.877725 9.621049 3.833796 4 8 0 3.100380 5.639143 4.899510 5 1 0 3.273666 5.388919 3.970147 6 7 0 5.295556 7.402829 0.961021 7 7 0 4.412866 6.002095 2.487230 8 7 0 4.967166 7.072489 3.096492 9 7 0 2.037915 7.548859 8.475191 10 7 0 -0.336810 9.378612 15.477740 11 6 0 4.632021 6.248133 1.207806 12 6 0 5.484379 7.896136 2.171188 13 6 0 4.926706 7.188445 4.545415 14 6 0 3.519860 6.944317 5.056013 15 6 0 2.407643 8.020048 4.911259 16 6 0 1.048161 7.531989 4.566381 17 6 0 0.103989 8.391359 4.139981 18 6 0 0.340290 9.823173 4.264337 19 6 0 1.629403 10.191013 4.202193 20 6 0 2.656474 9.360466 4.347695 21 6 0 3.044774 7.597282 6.287412 22 6 0 2.261845 6.935264 7.351265 23 6 0 0.958168 5.544110 8.847036 24 6 0 1.299528 6.773126 9.341384 25 6 0 0.947519 7.316332 10.666804 26 6 0 0.338427 6.517498 11.643113 27 6 0 0.004401 7.043552 12.880766 28 6 0 0.282816 8.386620 13.160062 29 6 0 0.896313 9.193161 12.195952 30 6 0 1.224933 8.657238 10.959770 31 6 0 -0.060419 8.936577 14.444088 32 1 0 4.301016 5.570798 0.434174 33 1 0 5.970556 8.826973 2.424554 34 1 0 0.817716 6.479361 4.673701 35 1 0 -0.478021 10.458590 4.597189 36 1 0 3.667904 8.390603 6.688353 37 1 0 0.377291 4.763382 9.315538 38 1 0 0.129741 5.472115 11.442460 39 1 0 -0.466026 6.422472 13.634628 40 1 0 1.110222 10.232253 12.419964 41 1 0 1.700115 9.271591 10.204301 42 1 0 5.298545 8.173768 4.816167 43 1 0 5.571030 6.420318 4.982502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112766 0.000000 3 F 5.953471 5.270522 0.000000 4 O 2.826563 4.942017 4.194710 0.000000 5 H 3.703206 5.099361 4.277196 0.977934 0.000000 6 N 7.603247 7.051530 3.896611 4.841600 4.147134 7 N 5.592799 6.024937 3.898261 2.770100 1.967945 8 N 5.644038 6.199915 2.868041 2.964836 2.542759 9 N 2.567434 5.642538 5.405685 4.190625 5.146633 10 N 9.355572 11.768541 12.385577 11.734430 12.703459 11 C 6.842607 6.551415 4.340662 4.042954 3.195921 12 C 6.909477 6.812964 2.884602 4.268632 3.796004 13 C 4.692510 6.144395 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964250 1.379832 1.912845 15 C 3.667891 3.697818 2.425958 2.479664 2.925496 16 C 3.524074 2.337960 3.592672 2.811662 3.146604 17 C 4.618408 1.340128 3.980826 4.138833 4.369250 18 C 5.544359 2.408805 3.569267 5.052490 5.324833 19 C 5.745522 3.563025 2.348516 4.834206 5.081097 20 C 5.089532 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858688 3.287807 2.400765 3.209201 22 C 1.744156 4.999243 4.711380 2.897270 3.853170 23 C 1.714746 5.954373 7.090686 4.492333 5.400894 24 C 2.544337 6.145736 6.715006 4.925366 5.887566 25 C 3.990143 7.181800 7.783819 6.380396 7.346502 26 C 4.704103 8.088042 9.118339 7.340031 8.292389 27 C 6.080046 9.175982 10.173191 8.675131 9.634575 28 C 6.766486 9.453894 10.071069 9.150082 10.118593 29 C 6.301430 8.702601 8.888057 8.409935 9.369521 30 C 4.984773 7.547461 7.664578 7.025165 7.983360 31 C 8.200487 10.720365 11.338244 10.581241 11.550126 32 H 7.355249 6.829644 5.304822 4.624438 3.686683 33 H 7.409140 7.283452 2.645081 4.952331 4.634899 34 H 2.936752 2.589537 4.465345 2.442848 2.777722 35 H 6.137806 2.691804 4.500753 6.010277 6.337973 36 H 3.746803 5.601663 3.115529 3.330551 4.068681 37 H 2.445987 6.533581 8.117850 5.261509 6.111750 38 H 4.425633 8.115834 9.442077 7.187682 8.107197 39 H 6.779940 9.955565 11.187287 9.467583 10.414207 40 H 7.129243 9.169678 9.041843 9.034080 9.976862 41 H 4.917897 7.101976 6.741473 6.579987 7.511050 42 H 5.279827 6.503944 2.253532 3.356069 3.545598 43 H 4.721272 6.969427 3.798880 2.592534 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624843 6.143113 0.000000 10 N 15.695936 14.237753 13.665492 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431144 12 C 1.320421 2.198957 1.342420 7.192994 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329523 14 C 4.486902 2.878174 2.439436 3.775236 11.375943 15 C 4.932077 3.737509 3.277561 3.613908 11.001283 16 C 5.572761 4.240835 4.210738 4.032206 11.152843 17 C 6.167280 5.196787 5.145754 4.821195 11.389194 18 C 6.428423 5.860428 5.508004 5.077965 11.242620 19 C 5.632037 5.313736 4.699833 5.040473 11.474490 20 C 4.718756 4.221954 3.484200 4.549808 11.525535 21 C 5.785696 4.342543 3.762044 2.408835 9.953410 22 C 7.089234 5.399679 5.043876 1.299943 8.874827 23 C 9.190049 7.252022 7.174731 2.307193 7.768308 24 C 9.305658 7.567483 7.248439 1.377413 6.864475 25 C 10.635560 8.980049 8.574769 2.458903 5.389582 26 C 11.809489 10.034783 9.735398 3.740012 4.831800 27 C 13.046292 11.337759 10.970957 4.878484 3.509017 28 C 13.225430 11.689850 11.177903 5.072498 2.596077 29 C 12.197635 10.807790 10.191627 4.225050 3.510715 30 C 10.868234 9.433803 8.851378 2.839468 4.834405 31 C 14.588761 13.099156 12.550672 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584421 16.196226 33 H 2.150754 3.226493 2.129907 7.328672 14.507681 34 H 5.889638 4.234801 4.478540 4.133284 11.245703 35 H 7.476202 6.945002 6.585426 5.462177 10.934929 36 H 6.035502 4.889720 4.040665 2.560896 9.709131 37 H 10.047586 8.027831 8.066937 3.350035 7.731948 38 H 11.843727 9.940934 9.778398 4.093736 5.635768 39 H 13.956262 12.175581 11.874107 5.844507 3.486047 40 H 12.523180 11.289858 10.572949 4.860294 3.488925 41 H 10.092458 8.809189 8.125923 2.464090 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119324 43 H 4.148919 2.782559 2.084950 5.094642 12.401778 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065743 3.617667 1.516418 0.000000 15 C 4.669380 4.121850 2.677888 1.554084 0.000000 16 C 5.076649 5.054660 3.893786 2.587352 1.485036 17 C 5.804666 5.750652 4.986981 3.821154 2.457553 18 C 6.367280 5.878469 5.296792 4.361677 2.818460 19 C 5.790369 4.924661 4.472742 3.852774 2.412782 20 C 4.842345 3.857265 3.148130 2.661753 1.475208 21 C 5.490169 4.794194 2.596800 1.472554 1.574314 22 C 6.620572 6.175856 3.877934 2.617416 2.674255 23 C 8.505920 8.401521 6.079233 4.784841 4.870481 24 C 8.805466 8.377700 6.027456 4.829450 4.733788 25 C 10.207314 9.648563 7.302170 6.183552 5.979421 26 C 11.287300 10.867328 8.478194 7.327590 7.201192 27 C 12.581954 12.060353 9.681330 8.578757 8.381060 28 C 12.897486 12.167670 9.859689 8.845016 8.525961 29 C 11.973640 11.100834 8.876579 7.932151 7.531737 30 C 10.607207 9.795986 7.550127 6.561642 6.195910 31 C 14.298457 13.507456 11.221011 10.243215 9.889700 32 H 1.080210 3.134448 4.462126 4.884480 5.443158 33 H 3.150011 1.080287 2.876186 4.058926 4.419182 34 H 5.158955 5.481566 4.171696 2.768380 2.226661 35 H 7.438307 6.928339 6.317247 5.342630 3.791067 36 H 5.962893 4.893757 2.760787 2.185908 2.209894 37 H 9.275912 9.324068 7.023687 5.725013 5.841736 38 H 11.208072 10.977455 8.574724 7.378820 7.371390 39 H 13.433033 12.999595 10.596323 9.473766 9.322413 40 H 12.409221 11.385434 9.264925 8.416927 7.934595 41 H 9.933494 8.985736 6.839107 5.935702 5.484820 42 H 4.143982 2.665994 1.087397 2.175499 2.896548 43 H 3.893548 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636792 3.726961 4.044955 3.616470 2.649924 22 C 3.095914 4.133872 4.643438 4.573460 3.880562 23 C 4.720569 5.567119 6.300261 6.604455 6.139453 24 C 4.841458 5.576969 5.999945 6.180781 5.785547 25 C 6.105063 6.668332 6.902505 7.107739 6.857853 26 C 7.184222 7.737138 8.085409 8.398131 8.165716 27 C 8.393867 8.844650 9.059910 9.373621 9.231190 28 C 8.669919 9.021855 9.011155 9.236479 9.178259 29 C 7.809795 8.134453 7.976001 8.089085 8.044954 30 C 6.494063 6.916411 6.853527 6.941247 6.801719 31 C 10.038471 10.319831 10.226141 10.455884 10.464145 32 H 5.612705 6.269258 6.959898 6.533136 5.690496 33 H 5.522171 6.127728 6.006422 4.885305 3.868621 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381289 4.359028 3.684827 2.728058 37 H 5.538027 6.326397 7.149650 7.561300 7.141941 38 H 7.236507 7.864404 8.396517 8.771456 8.475809 39 H 9.260501 9.713380 10.000864 10.371284 10.228828 40 H 8.305061 8.541634 8.202097 8.234258 8.265133 41 H 5.936110 6.332330 6.118541 6.072531 5.934843 42 H 4.305814 5.242899 5.254460 4.231884 2.933984 43 H 4.676036 5.872256 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475032 0.000000 26 C 6.097030 4.721655 3.024832 2.507392 1.400824 27 C 7.281675 5.973539 4.407831 3.778585 2.421881 28 C 7.448810 6.305958 5.209429 4.268414 2.793507 29 C 6.486413 5.516681 4.953245 3.764001 2.421446 30 C 5.125062 4.130580 3.771787 2.484877 1.400292 31 C 8.829909 7.726985 6.623695 5.706799 4.231903 32 H 6.320219 7.339354 9.052711 9.475912 10.908691 33 H 4.999401 6.450238 8.783478 8.595308 9.769730 34 H 2.968770 3.076151 4.279153 4.701671 6.052657 35 H 4.842936 5.244581 6.654018 6.264959 6.981847 36 H 1.085542 2.129428 4.483871 3.906919 4.937877 37 H 4.931126 3.482383 1.080023 2.211394 2.944254 38 H 6.291921 4.839892 2.725381 2.734145 2.161374 39 H 8.227240 6.869126 5.071576 4.655328 3.406622 40 H 6.949371 6.155329 5.896407 4.634549 3.406264 41 H 4.466927 3.730118 4.035687 2.673466 2.145541 42 H 2.752523 4.145137 6.480886 6.199317 7.341430 43 H 3.077337 4.102062 6.081189 6.113105 7.381801 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926384 13.249436 13.639024 12.769217 11.391952 33 H 11.047007 12.169961 12.157114 11.016453 9.767275 34 H 6.985977 8.266542 8.714475 7.997196 6.665107 35 H 8.114422 8.972896 8.842778 7.825043 6.828423 36 H 6.256483 7.319958 7.303551 6.217673 4.927901 37 H 2.914796 4.248420 5.283667 5.309342 4.310929 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874066 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599604 9.713038 9.737733 8.653325 7.387281 43 H 8.470732 9.682890 9.934990 9.031915 7.721405 31 32 33 34 35 31 C 0.000000 32 H 15.054177 0.000000 33 H 13.448191 4.165531 0.000000 34 H 10.112838 5.561694 6.092758 0.000000 35 H 9.972579 8.003774 6.997618 4.185578 0.000000 36 H 8.622639 6.889621 4.865450 3.979351 5.083132 37 H 6.626399 9.743006 9.761304 4.968422 7.445118 38 H 4.587856 11.772494 11.255790 6.877787 8.490703 39 H 2.672164 14.060655 13.148268 9.052593 9.897762 40 H 2.673248 13.250263 11.202940 8.612453 7.985584 41 H 4.602988 10.766426 8.885877 6.258012 6.131309 42 H 11.045236 5.193493 2.568674 4.792613 6.215874 43 H 11.294528 4.798115 3.534786 4.763700 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605884 2.255522 0.000000 39 H 8.319474 4.703010 2.462462 0.000000 40 H 6.541007 6.331129 4.957396 4.298186 0.000000 41 H 4.124346 4.781601 4.293615 4.957498 2.485962 42 H 2.492206 7.489581 8.827413 10.680008 8.921723 43 H 3.227048 6.963876 8.499280 10.550134 9.473410 41 42 43 41 H 0.000000 42 H 6.571599 0.000000 43 H 7.097952 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256893 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7051099684 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1957 69. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3418 2672. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001491 -0.000000447 -0.000000087 2 9 -0.000000506 -0.000001971 0.000000434 3 9 -0.000001569 0.000001368 -0.000000111 4 8 0.000001069 0.000000757 -0.000000224 5 1 0.000001143 0.000000955 -0.000000301 6 7 -0.000000549 0.000002482 -0.000000349 7 7 0.000000569 0.000001796 -0.000000348 8 7 -0.000000092 0.000002160 -0.000000336 9 7 0.000000201 -0.000000173 0.000000150 10 7 -0.000000206 -0.000002267 0.000000407 11 6 0.000000230 0.000002070 -0.000000448 12 6 -0.000000790 0.000002561 -0.000000379 13 6 0.000000018 0.000001995 -0.000000380 14 6 0.000000252 0.000000971 -0.000000262 15 6 -0.000000437 0.000000225 0.000000100 16 6 -0.000000286 -0.000000614 0.000000097 17 6 -0.000000988 -0.000001095 0.000000216 18 6 -0.000001649 -0.000000960 0.000000396 19 6 -0.000002186 -0.000000408 0.000000303 20 6 -0.000001670 0.000000756 0.000000009 21 6 -0.000000081 0.000000658 -0.000000155 22 6 0.000000456 -0.000000021 -0.000000056 23 6 0.000001604 -0.000000888 0.000000018 24 6 0.000000827 -0.000000778 0.000000025 25 6 0.000000620 -0.000001089 0.000000108 26 6 0.000001326 -0.000001534 0.000000100 27 6 0.000001073 -0.000002046 0.000000177 28 6 0.000000207 -0.000001732 0.000000181 29 6 -0.000000425 -0.000001109 0.000000095 30 6 -0.000000284 -0.000000940 0.000000150 31 6 -0.000000097 -0.000001898 0.000000600 32 1 0.000000610 0.000001868 -0.000000374 33 1 -0.000001358 0.000002857 -0.000000354 34 1 0.000000480 -0.000000821 0.000000090 35 1 -0.000002175 -0.000001647 0.000000505 36 1 -0.000000525 0.000001064 -0.000000092 37 1 0.000002180 -0.000001340 -0.000000012 38 1 0.000001985 -0.000001668 0.000000123 39 1 0.000001600 -0.000002234 0.000000279 40 1 -0.000001185 -0.000001036 0.000000311 41 1 -0.000000803 -0.000000515 0.000000163 42 1 -0.000000634 0.000002272 -0.000000314 43 1 0.000000554 0.000002418 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002857 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000065 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= 9.09D-13 DEPred=-1.39D-11 R=-6.56D-02 Trust test=-6.56D-02 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-9.88301805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30182 0.69818 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 0.00000 2.53248 R4 2.55180 0.00000 -0.00000 0.00000 -0.00000 2.55180 R5 1.84803 0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 -0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 2.45654 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D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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 0.000014 0.000004 NO Predicted change in Energy=-2.650565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584616 5.330259 7.265207 2 9 0 -1.125409 7.963698 3.821207 3 9 0 3.877733 9.621048 3.833801 4 8 0 3.100374 5.639142 4.899509 5 1 0 3.273661 5.388919 3.970146 6 7 0 5.295557 7.402826 0.961022 7 7 0 4.412865 6.002092 2.487230 8 7 0 4.967166 7.072485 3.096493 9 7 0 2.037914 7.548858 8.475191 10 7 0 -0.336809 9.378610 15.477741 11 6 0 4.632021 6.248130 1.207806 12 6 0 5.484381 7.896132 2.171190 13 6 0 4.926705 7.188439 4.545416 14 6 0 3.519858 6.944315 5.056013 15 6 0 2.407645 8.020049 4.911258 16 6 0 1.048162 7.531994 4.566378 17 6 0 0.103992 8.391368 4.139979 18 6 0 0.340298 9.823181 4.264337 19 6 0 1.629412 10.191018 4.202196 20 6 0 2.656480 9.360467 4.347697 21 6 0 3.044773 7.597280 6.287412 22 6 0 2.261842 6.935264 7.351264 23 6 0 0.958160 5.544113 8.847034 24 6 0 1.299525 6.773127 9.341383 25 6 0 0.947518 7.316332 10.666804 26 6 0 0.338451 6.517490 11.643122 27 6 0 0.004425 7.043544 12.880776 28 6 0 0.282816 8.386618 13.160062 29 6 0 0.896290 9.193167 12.195943 30 6 0 1.224909 8.657244 10.959762 31 6 0 -0.060418 8.936575 14.444089 32 1 0 4.301015 5.570797 0.434173 33 1 0 5.970557 8.826968 2.424557 34 1 0 0.817714 6.479366 4.673696 35 1 0 -0.478012 10.458600 4.597191 36 1 0 3.667905 8.390600 6.688353 37 1 0 0.377277 4.763387 9.315534 38 1 0 0.129785 5.472101 11.442476 39 1 0 -0.465983 6.422458 13.634645 40 1 0 1.110180 10.232265 12.419948 41 1 0 1.700072 9.271603 10.204285 42 1 0 5.298548 8.173760 4.816169 43 1 0 5.571027 6.420309 4.982503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112765 0.000000 3 F 5.953470 5.270522 0.000000 4 O 2.826563 4.942018 4.194711 0.000000 5 H 3.703207 5.099361 4.277197 0.977934 0.000000 6 N 7.603247 7.051527 3.896613 4.841600 4.147134 7 N 5.592801 6.024938 3.898264 2.770100 1.967945 8 N 5.644039 6.199914 2.868042 2.964836 2.542759 9 N 2.567434 5.642541 5.405683 4.190624 5.146633 10 N 9.355572 11.768545 12.385576 11.734429 12.703459 11 C 6.842607 6.551415 4.340665 4.042955 3.195921 12 C 6.909477 6.812961 2.884602 4.268631 3.796004 13 C 4.692510 6.144395 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964250 1.379832 1.912845 15 C 3.667890 3.697818 2.425958 2.479664 2.925496 16 C 3.524074 2.337960 3.592672 2.811662 3.146603 17 C 4.618407 1.340128 3.980827 4.138833 4.369250 18 C 5.544357 2.408805 3.569267 5.052489 5.324833 19 C 5.745521 3.563025 2.348516 4.834206 5.081098 20 C 5.089531 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858688 3.287806 2.400765 3.209201 22 C 1.744156 4.999244 4.711379 2.897269 3.853170 23 C 1.714746 5.954375 7.090685 4.492334 5.400894 24 C 2.544337 6.145739 6.715004 4.925366 5.887566 25 C 3.990143 7.181804 7.783818 6.380396 7.346502 26 C 4.704102 8.088062 9.118338 7.340029 8.292387 27 C 6.080046 9.176001 10.173190 8.675129 9.634573 28 C 6.766486 9.453897 10.071068 9.150082 10.118592 29 C 6.301429 8.702589 8.888054 8.409936 9.369522 30 C 4.984772 7.547447 7.664575 7.025167 7.983361 31 C 8.200487 10.720369 11.338243 10.581241 11.550126 32 H 7.355250 6.829645 5.304825 4.624439 3.686684 33 H 7.409139 7.283447 2.645079 4.952330 4.634898 34 H 2.936753 2.589537 4.465345 2.442848 2.777721 35 H 6.137803 2.691805 4.500753 6.010276 6.337973 36 H 3.746803 5.601663 3.115526 3.330551 4.068681 37 H 2.445987 6.533581 8.117849 5.261509 6.111751 38 H 4.425633 8.115867 9.442077 7.187678 8.107193 39 H 6.779940 9.955592 11.187287 9.467581 10.414205 40 H 7.129243 9.169657 9.041840 9.034083 9.976863 41 H 4.917896 7.101947 6.741468 6.579990 7.511052 42 H 5.279827 6.503945 2.253532 3.356069 3.545598 43 H 4.721273 6.969427 3.798880 2.592534 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624843 6.143113 0.000000 10 N 15.695936 14.237755 13.665492 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431144 12 C 1.320421 2.198957 1.342420 7.192994 14.599599 13 C 3.609695 2.430551 1.454119 4.890618 12.329524 14 C 4.486902 2.878175 2.439435 3.775236 11.375944 15 C 4.932076 3.737509 3.277560 3.613909 11.001285 16 C 5.572759 4.240836 4.210737 4.032209 11.152846 17 C 6.167279 5.196788 5.145753 4.821197 11.389197 18 C 6.428421 5.860430 5.508003 5.077966 11.242621 19 C 5.632036 5.313738 4.699833 5.040473 11.474491 20 C 4.718756 4.221956 3.484200 4.549808 11.525536 21 C 5.785696 4.342544 3.762044 2.408834 9.953410 22 C 7.089234 5.399680 5.043876 1.299943 8.874827 23 C 9.190049 7.252023 7.174731 2.307193 7.768307 24 C 9.305657 7.567483 7.248439 1.377413 6.864475 25 C 10.635560 8.980050 8.574768 2.458903 5.389582 26 C 11.809487 10.034782 9.735394 3.740011 4.831800 27 C 13.046290 11.337758 10.970954 4.878483 3.509017 28 C 13.225430 11.689851 11.177903 5.072498 2.596077 29 C 12.197636 10.807792 10.191630 4.225051 3.510715 30 C 10.868235 9.433806 8.851381 2.839470 4.834405 31 C 14.588761 13.099157 12.550672 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196227 33 H 2.150754 3.226493 2.129907 7.328671 14.507680 34 H 5.889635 4.234801 4.478539 4.133287 11.245707 35 H 7.476201 6.945004 6.585426 5.462176 10.934929 36 H 6.035501 4.889721 4.040665 2.560895 9.709131 37 H 10.047586 8.027833 8.066938 3.350035 7.731946 38 H 11.843723 9.940930 9.778390 4.093733 5.635768 39 H 13.956259 12.175579 11.874102 5.844505 3.486047 40 H 12.523182 11.289862 10.572955 4.860296 3.488925 41 H 10.092460 8.809194 8.125930 2.464093 5.654173 42 H 3.931476 3.305228 2.068794 4.940716 12.119325 43 H 4.148919 2.782558 2.084950 5.094642 12.401778 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617666 1.516418 0.000000 15 C 4.669380 4.121849 2.677888 1.554084 0.000000 16 C 5.076649 5.054657 3.893786 2.587352 1.485036 17 C 5.804666 5.750649 4.986981 3.821155 2.457553 18 C 6.367280 5.878467 5.296792 4.361677 2.818459 19 C 5.790370 4.924659 4.472742 3.852774 2.412782 20 C 4.842347 3.857264 3.148130 2.661752 1.475209 21 C 5.490170 4.794193 2.596800 1.472554 1.574314 22 C 6.620572 6.175856 3.877935 2.617416 2.674256 23 C 8.505921 8.401521 6.079233 4.784841 4.870482 24 C 8.805466 8.377699 6.027456 4.829450 4.733788 25 C 10.207314 9.648562 7.302170 6.183552 5.979423 26 C 11.287299 10.867324 8.478188 7.327588 7.201196 27 C 12.581953 12.060350 9.681325 8.578755 8.381064 28 C 12.897486 12.167669 9.859689 8.845016 8.525962 29 C 11.973641 11.100836 8.876584 7.932153 7.531735 30 C 10.607209 9.795988 7.550133 6.561644 6.195907 31 C 14.298458 13.507456 11.221012 10.243215 9.889702 32 H 1.080210 3.134448 4.462126 4.884481 5.443159 33 H 3.150011 1.080287 2.876186 4.058924 4.419180 34 H 5.158954 5.481563 4.171696 2.768380 2.226661 35 H 7.438308 6.928337 6.317246 5.342629 3.791066 36 H 5.962893 4.893756 2.760788 2.185908 2.209893 37 H 9.275913 9.324068 7.023688 5.725014 5.841736 38 H 11.208069 10.977448 8.574712 7.378816 7.371396 39 H 13.433032 12.999590 10.596315 9.473763 9.322419 40 H 12.409223 11.385438 9.264934 8.416930 7.934591 41 H 9.933497 8.985741 6.839118 5.935706 5.484814 42 H 4.143983 2.665994 1.087397 2.175500 2.896548 43 H 3.893547 3.176325 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726961 4.044954 3.616469 2.649924 22 C 3.095915 4.133873 4.643437 4.573459 3.880562 23 C 4.720570 5.567120 6.300261 6.604455 6.139453 24 C 4.841460 5.576972 5.999945 6.180781 5.785547 25 C 6.105066 6.668335 6.902506 7.107740 6.857853 26 C 7.184233 7.737153 8.085422 8.398141 8.165721 27 C 8.393877 8.844663 9.059923 9.373629 9.231194 28 C 8.669922 9.021857 9.011156 9.236480 9.178259 29 C 7.809790 8.134444 7.975990 8.089077 8.044950 30 C 6.494057 6.916399 6.853514 6.941238 6.801714 31 C 10.038474 10.319833 10.226142 10.455885 10.464145 32 H 5.612706 6.269259 6.959900 6.533138 5.690498 33 H 5.522167 6.127724 6.006418 4.885302 3.868617 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381288 4.359026 3.684825 2.728057 37 H 5.538028 6.326397 7.149648 7.561299 7.141940 38 H 7.236525 7.864429 8.396540 8.771471 8.475816 39 H 9.260516 9.713401 10.000883 10.371298 10.228835 40 H 8.305051 8.541616 8.202076 8.234243 8.265126 41 H 5.936095 6.332306 6.118514 6.072512 5.934832 42 H 4.305815 5.242900 5.254460 4.231885 2.933985 43 H 4.676036 5.872256 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097028 4.721653 3.024833 2.507392 1.400824 27 C 7.281674 5.973538 4.407832 3.778585 2.421881 28 C 7.448811 6.305958 5.209428 4.268414 2.793506 29 C 6.486414 5.516681 4.953244 3.764001 2.421446 30 C 5.125063 4.130581 3.771785 2.484877 1.400292 31 C 8.829909 7.726985 6.623694 5.706799 4.231903 32 H 6.320220 7.339355 9.052713 9.475913 10.908692 33 H 4.999400 6.450237 8.783477 8.595307 9.769728 34 H 2.968772 3.076153 4.279156 4.701675 6.052661 35 H 4.842934 5.244579 6.654017 6.264959 6.981847 36 H 1.085542 2.129428 4.483872 3.906918 4.937877 37 H 4.931126 3.482383 1.080023 2.211393 2.944254 38 H 6.291917 4.839889 2.725383 2.734145 2.161374 39 H 8.227237 6.869124 5.071577 4.655328 3.406622 40 H 6.949373 6.155331 5.896406 4.634549 3.406264 41 H 4.466931 3.730120 4.035685 2.673466 2.145541 42 H 2.752524 4.145138 6.480886 6.199317 7.341429 43 H 3.077338 4.102062 6.081189 6.113105 7.381800 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249437 13.639026 12.769219 11.391953 33 H 11.047002 12.169956 12.157112 11.016455 9.767277 34 H 6.985989 8.266553 8.714479 7.997193 6.665102 35 H 8.114438 8.972911 8.842779 7.825028 6.828406 36 H 6.256479 7.319954 7.303551 6.217677 4.927905 37 H 2.914798 4.248421 5.283665 5.309338 4.310926 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872800 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599598 9.713033 9.737733 8.653331 7.387288 43 H 8.470723 9.682882 9.934990 9.031923 7.721415 31 32 33 34 35 31 C 0.000000 32 H 15.054178 0.000000 33 H 13.448190 4.165531 0.000000 34 H 10.112842 5.561693 6.092754 0.000000 35 H 9.972579 8.003776 6.997614 4.185578 0.000000 36 H 8.622639 6.889621 4.865448 3.979352 5.083130 37 H 6.626397 9.743008 9.761303 4.968424 7.445115 38 H 4.587857 11.772494 11.255781 6.877806 8.490731 39 H 2.672164 14.060656 13.148261 9.052608 9.897785 40 H 2.673248 13.250264 11.202945 8.612445 7.985557 41 H 4.602988 10.766427 8.885883 6.258000 6.131274 42 H 11.045237 5.193493 2.568673 4.792613 6.215874 43 H 11.294529 4.798114 3.534787 4.763699 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605876 2.255528 0.000000 39 H 8.319469 4.703012 2.462463 0.000000 40 H 6.541014 6.331125 4.957396 4.298186 0.000000 41 H 4.124355 4.781597 4.293615 4.957498 2.485962 42 H 2.492207 7.489582 8.827401 10.680000 8.921734 43 H 3.227049 6.963877 8.499262 10.550121 9.473424 41 42 43 41 H 0.000000 42 H 6.571612 0.000000 43 H 7.097970 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256893 0.0636733 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050673143 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000020 0.000015 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2723. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3142 2951. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2289 1603. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001566 -0.000000405 -0.000000084 2 9 -0.000000593 -0.000001963 0.000000415 3 9 -0.000001744 0.000001369 -0.000000070 4 8 0.000001105 0.000000788 -0.000000257 5 1 0.000001144 0.000000968 -0.000000251 6 7 -0.000000508 0.000002448 -0.000000319 7 7 0.000000507 0.000001790 -0.000000366 8 7 -0.000000031 0.000002063 -0.000000363 9 7 0.000000184 -0.000000167 -0.000000021 10 7 -0.000000199 -0.000002246 0.000000449 11 6 0.000000216 0.000002126 -0.000000408 12 6 -0.000000820 0.000002659 -0.000000451 13 6 0.000000043 0.000002041 -0.000000344 14 6 0.000000144 0.000000841 -0.000000198 15 6 -0.000000549 0.000000505 0.000000065 16 6 -0.000000142 -0.000000613 0.000000150 17 6 -0.000000873 -0.000001314 0.000000281 18 6 -0.000001878 -0.000000914 0.000000358 19 6 -0.000001990 -0.000000257 0.000000286 20 6 -0.000001471 0.000000440 0.000000035 21 6 -0.000000065 0.000000677 -0.000000209 22 6 0.000000477 0.000000032 -0.000000035 23 6 0.000001568 -0.000000988 0.000000023 24 6 0.000000865 -0.000000729 0.000000040 25 6 0.000000618 -0.000001096 0.000000116 26 6 0.000001230 -0.000001553 0.000000184 27 6 0.000001051 -0.000001935 0.000000167 28 6 0.000000195 -0.000001605 0.000000343 29 6 -0.000000443 -0.000001221 0.000000213 30 6 -0.000000223 -0.000000845 0.000000220 31 6 -0.000000041 -0.000002059 0.000000249 32 1 0.000000610 0.000001858 -0.000000348 33 1 -0.000001333 0.000002853 -0.000000346 34 1 0.000000473 -0.000000711 0.000000088 35 1 -0.000002212 -0.000001623 0.000000477 36 1 -0.000000569 0.000000975 -0.000000105 37 1 0.000002184 -0.000001359 0.000000003 38 1 0.000001933 -0.000001649 0.000000095 39 1 0.000001562 -0.000002216 0.000000227 40 1 -0.000001135 -0.000001088 0.000000303 41 1 -0.000000757 -0.000000546 0.000000184 42 1 -0.000000647 0.000002236 -0.000000328 43 1 0.000000549 0.000002436 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002853 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 0.000000075 RMS 0.000000022 Search for a local minimum. Step number 138 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 1.05D-11 DEPred=-2.65D-11 R=-3.95D-01 Trust test=-3.95D-01 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-6.19458314D-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: 0.83639 0.16361 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 -0.00000 -0.00000 0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 -0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.86561 0.00000 0.00000 0.00000 0.00000 2.86561 R19 2.05488 -0.00000 -0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 0.00000 0.00000 2.93679 R22 2.78272 -0.00000 -0.00000 0.00000 0.00000 2.78272 R23 2.80631 -0.00000 -0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 -0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 -0.00000 -0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 0.00000 -0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 -0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 0.00000 -0.00000 0.00000 -0.00000 2.53602 R30 2.05640 0.00000 -0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 -0.00000 -0.00000 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0.01829 D91 0.00747 -0.00000 -0.00000 -0.00000 -0.00000 0.00747 D92 -3.12401 -0.00000 -0.00000 -0.00000 -0.00000 -3.12401 D93 3.13492 0.00000 0.00000 0.00000 0.00000 3.13492 D94 -0.00541 0.00000 0.00000 0.00000 0.00000 -0.00541 D95 -0.00597 0.00000 0.00000 0.00000 0.00000 -0.00597 D96 3.13687 0.00000 0.00000 0.00000 0.00000 3.13687 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 -0.00000 0.00000 0.00000 -3.14053 D99 3.12777 0.00000 0.00000 0.00000 0.00000 3.12777 D100 -0.00893 0.00000 0.00000 0.00000 0.00000 -0.00893 D101 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 0.00000 -0.00000 0.00000 0.00000 -3.14008 D103 3.13537 0.00000 0.00000 -0.00000 0.00000 3.13537 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00283 0.00000 -0.00000 -0.00000 -0.00000 0.00283 D106 -3.14003 0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 -0.00000 -0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.054729D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584617 5.330259 7.265208 2 9 0 -1.125409 7.963696 3.821207 3 9 0 3.877732 9.621048 3.833800 4 8 0 3.100375 5.639142 4.899509 5 1 0 3.273662 5.388919 3.970146 6 7 0 5.295557 7.402827 0.961022 7 7 0 4.412865 6.002093 2.487230 8 7 0 4.967166 7.072485 3.096493 9 7 0 2.037914 7.548858 8.475191 10 7 0 -0.336808 9.378610 15.477741 11 6 0 4.632021 6.248131 1.207806 12 6 0 5.484381 7.896132 2.171190 13 6 0 4.926705 7.188440 4.545416 14 6 0 3.519858 6.944315 5.056013 15 6 0 2.407644 8.020050 4.911259 16 6 0 1.048162 7.531994 4.566379 17 6 0 0.103992 8.391367 4.139978 18 6 0 0.340297 9.823180 4.264336 19 6 0 1.629411 10.191017 4.202194 20 6 0 2.656479 9.360467 4.347697 21 6 0 3.044773 7.597281 6.287412 22 6 0 2.261842 6.935264 7.351264 23 6 0 0.958161 5.544112 8.847034 24 6 0 1.299525 6.773127 9.341384 25 6 0 0.947518 7.316332 10.666804 26 6 0 0.338447 6.517491 11.643120 27 6 0 0.004422 7.043545 12.880775 28 6 0 0.282816 8.386618 13.160063 29 6 0 0.896293 9.193166 12.195945 30 6 0 1.224913 8.657244 10.959763 31 6 0 -0.060418 8.936575 14.444089 32 1 0 4.301015 5.570797 0.434174 33 1 0 5.970558 8.826969 2.424557 34 1 0 0.817714 6.479366 4.673697 35 1 0 -0.478013 10.458599 4.597188 36 1 0 3.667905 8.390600 6.688354 37 1 0 0.377279 4.763387 9.315535 38 1 0 0.129779 5.472103 11.442474 39 1 0 -0.465989 6.422460 13.634643 40 1 0 1.110186 10.232263 12.419951 41 1 0 1.700078 9.271601 10.204288 42 1 0 5.298548 8.173761 4.816169 43 1 0 5.571027 6.420310 4.982503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112766 0.000000 3 F 5.953470 5.270522 0.000000 4 O 2.826563 4.942017 4.194711 0.000000 5 H 3.703207 5.099361 4.277197 0.977934 0.000000 6 N 7.603247 7.051527 3.896612 4.841600 4.147133 7 N 5.592801 6.024937 3.898264 2.770100 1.967945 8 N 5.644039 6.199914 2.868041 2.964836 2.542759 9 N 2.567434 5.642541 5.405683 4.190625 5.146633 10 N 9.355572 11.768546 12.385576 11.734430 12.703459 11 C 6.842607 6.551414 4.340665 4.042954 3.195921 12 C 6.909478 6.812961 2.884602 4.268631 3.796003 13 C 4.692510 6.144395 2.743050 2.420989 2.510331 14 C 3.351250 4.913491 2.964250 1.379832 1.912845 15 C 3.667891 3.697818 2.425958 2.479664 2.925496 16 C 3.524074 2.337960 3.592672 2.811662 3.146603 17 C 4.618408 1.340128 3.980827 4.138833 4.369250 18 C 5.544358 2.408805 3.569267 5.052489 5.324833 19 C 5.745522 3.563025 2.348516 4.834206 5.081097 20 C 5.089532 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858688 3.287806 2.400765 3.209201 22 C 1.744156 4.999244 4.711379 2.897270 3.853170 23 C 1.714746 5.954376 7.090686 4.492334 5.400895 24 C 2.544337 6.145739 6.715005 4.925366 5.887566 25 C 3.990143 7.181804 7.783818 6.380396 7.346502 26 C 4.704102 8.088060 9.118338 7.340030 8.292388 27 C 6.080046 9.175999 10.173190 8.675129 9.634574 28 C 6.766486 9.453898 10.071068 9.150082 10.118593 29 C 6.301429 8.702592 8.888055 8.409936 9.369522 30 C 4.984772 7.547450 7.664576 7.025167 7.983362 31 C 8.200487 10.720369 11.338243 10.581242 11.550127 32 H 7.355250 6.829644 5.304824 4.624438 3.686684 33 H 7.409140 7.283448 2.645080 4.952330 4.634898 34 H 2.936752 2.589537 4.465345 2.442848 2.777722 35 H 6.137805 2.691804 4.500753 6.010277 6.337973 36 H 3.746803 5.601663 3.115527 3.330551 4.068681 37 H 2.445987 6.533582 8.117849 5.261510 6.111751 38 H 4.425633 8.115863 9.442077 7.187679 8.107194 39 H 6.779940 9.955589 11.187287 9.467581 10.414206 40 H 7.129243 9.169661 9.041841 9.034083 9.976864 41 H 4.917896 7.101952 6.741469 6.579990 7.511052 42 H 5.279827 6.503945 2.253531 3.356069 3.545598 43 H 4.721273 6.969426 3.798880 2.592534 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624843 6.143113 0.000000 10 N 15.695936 14.237754 13.665492 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431144 12 C 1.320421 2.198957 1.342420 7.192994 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329524 14 C 4.486902 2.878175 2.439436 3.775236 11.375944 15 C 4.932076 3.737509 3.277561 3.613908 11.001284 16 C 5.572760 4.240836 4.210737 4.032208 11.152845 17 C 6.167278 5.196787 5.145753 4.821197 11.389198 18 C 6.428421 5.860429 5.508003 5.077967 11.242623 19 C 5.632036 5.313738 4.699832 5.040474 11.474493 20 C 4.718756 4.221956 3.484200 4.549808 11.525536 21 C 5.785696 4.342544 3.762044 2.408835 9.953410 22 C 7.089234 5.399679 5.043876 1.299943 8.874827 23 C 9.190050 7.252023 7.174731 2.307193 7.768307 24 C 9.305657 7.567483 7.248439 1.377413 6.864475 25 C 10.635560 8.980050 8.574768 2.458903 5.389582 26 C 11.809487 10.034782 9.735394 3.740011 4.831800 27 C 13.046291 11.337758 10.970954 4.878483 3.509017 28 C 13.225430 11.689851 11.177903 5.072498 2.596077 29 C 12.197636 10.807792 10.191630 4.225051 3.510715 30 C 10.868235 9.433805 8.851381 2.839470 4.834405 31 C 14.588761 13.099157 12.550672 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196227 33 H 2.150754 3.226493 2.129907 7.328671 14.507681 34 H 5.889636 4.234801 4.478540 4.133286 11.245706 35 H 7.476200 6.945003 6.585426 5.462178 10.934933 36 H 6.035501 4.889721 4.040665 2.560896 9.709131 37 H 10.047586 8.027833 8.066938 3.350035 7.731946 38 H 11.843724 9.940931 9.778391 4.093734 5.635768 39 H 13.956260 12.175579 11.874102 5.844506 3.486047 40 H 12.523182 11.289862 10.572954 4.860296 3.488925 41 H 10.092460 8.809193 8.125929 2.464093 5.654173 42 H 3.931476 3.305228 2.068794 4.940716 12.119325 43 H 4.148919 2.782558 2.084950 5.094642 12.401778 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617666 1.516418 0.000000 15 C 4.669380 4.121849 2.677888 1.554084 0.000000 16 C 5.076649 5.054658 3.893786 2.587352 1.485036 17 C 5.804666 5.750649 4.986981 3.821154 2.457553 18 C 6.367280 5.878467 5.296792 4.361677 2.818460 19 C 5.790369 4.924659 4.472742 3.852774 2.412782 20 C 4.842346 3.857264 3.148130 2.661753 1.475208 21 C 5.490170 4.794193 2.596800 1.472554 1.574314 22 C 6.620572 6.175856 3.877935 2.617416 2.674256 23 C 8.505921 8.401521 6.079233 4.784841 4.870482 24 C 8.805466 8.377699 6.027456 4.829450 4.733788 25 C 10.207314 9.648563 7.302170 6.183552 5.979422 26 C 11.287299 10.867325 8.478189 7.327588 7.201196 27 C 12.581953 12.060351 9.681326 8.578755 8.381063 28 C 12.897486 12.167669 9.859689 8.845016 8.525962 29 C 11.973641 11.100836 8.876584 7.932153 7.531735 30 C 10.607209 9.795988 7.550132 6.561644 6.195908 31 C 14.298458 13.507456 11.221011 10.243215 9.889702 32 H 1.080210 3.134448 4.462126 4.884481 5.443159 33 H 3.150011 1.080287 2.876186 4.058925 4.419180 34 H 5.158955 5.481564 4.171696 2.768380 2.226661 35 H 7.438307 6.928337 6.317247 5.342630 3.791067 36 H 5.962893 4.893757 2.760788 2.185908 2.209893 37 H 9.275913 9.324068 7.023688 5.725014 5.841737 38 H 11.208070 10.977449 8.574714 7.378816 7.371395 39 H 13.433033 12.999591 10.596316 9.473764 9.322418 40 H 12.409223 11.385438 9.264933 8.416930 7.934591 41 H 9.933496 8.985740 6.839117 5.935705 5.484814 42 H 4.143982 2.665994 1.087397 2.175500 2.896548 43 H 3.893548 3.176325 1.093718 2.118319 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636792 3.726961 4.044955 3.616469 2.649924 22 C 3.095915 4.133873 4.643438 4.573460 3.880562 23 C 4.720570 5.567121 6.300262 6.604456 6.139453 24 C 4.841460 5.576972 5.999947 6.180782 5.785548 25 C 6.105066 6.668335 6.902508 7.107740 6.857854 26 C 7.184231 7.737152 8.085422 8.398140 8.165720 27 C 8.393876 8.844662 9.059923 9.373629 9.231194 28 C 8.669921 9.021858 9.011158 9.236481 9.178259 29 C 7.809790 8.134446 7.975993 8.089080 8.044951 30 C 6.494058 6.916402 6.853517 6.941240 6.801715 31 C 10.038474 10.319834 10.226144 10.455886 10.464146 32 H 5.612706 6.269259 6.959899 6.533137 5.690497 33 H 5.522168 6.127725 6.006418 4.885302 3.868618 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381289 4.359027 3.684826 2.728058 37 H 5.538028 6.326398 7.149650 7.561300 7.141941 38 H 7.236522 7.864426 8.396538 8.771470 8.475815 39 H 9.260514 9.713399 10.000882 10.371297 10.228834 40 H 8.305052 8.541620 8.202081 8.234246 8.265128 41 H 5.936097 6.332310 6.118519 6.072516 5.934834 42 H 4.305815 5.242899 5.254460 4.231885 2.933984 43 H 4.676036 5.872255 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097028 4.721654 3.024832 2.507392 1.400824 27 C 7.281674 5.973538 4.407832 3.778585 2.421881 28 C 7.448811 6.305958 5.209429 4.268414 2.793506 29 C 6.486414 5.516681 4.953244 3.764001 2.421446 30 C 5.125063 4.130581 3.771786 2.484877 1.400292 31 C 8.829909 7.726985 6.623694 5.706799 4.231903 32 H 6.320220 7.339355 9.052713 9.475913 10.908692 33 H 4.999400 6.450237 8.783478 8.595307 9.769728 34 H 2.968771 3.076152 4.279155 4.701673 6.052660 35 H 4.842936 5.244581 6.654019 6.264961 6.981850 36 H 1.085542 2.129428 4.483871 3.906918 4.937877 37 H 4.931126 3.482383 1.080023 2.211393 2.944254 38 H 6.291917 4.839889 2.725382 2.734145 2.161374 39 H 8.227238 6.869125 5.071577 4.655328 3.406622 40 H 6.949373 6.155331 5.896406 4.634549 3.406264 41 H 4.466930 3.730120 4.035685 2.673466 2.145541 42 H 2.752524 4.145138 6.480886 6.199317 7.341429 43 H 3.077338 4.102062 6.081189 6.113105 7.381800 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249437 13.639026 12.769219 11.391953 33 H 11.047003 12.169957 12.157113 11.016455 9.767277 34 H 6.985986 8.266550 8.714478 7.997192 6.665102 35 H 8.114438 8.972912 8.842782 7.825033 6.828411 36 H 6.256480 7.319955 7.303551 6.217677 4.927905 37 H 2.914797 4.248421 5.283666 5.309339 4.310927 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872800 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599599 9.713034 9.737733 8.653330 7.387287 43 H 8.470724 9.682882 9.934990 9.031922 7.721413 31 32 33 34 35 31 C 0.000000 32 H 15.054178 0.000000 33 H 13.448191 4.165531 0.000000 34 H 10.112840 5.561694 6.092755 0.000000 35 H 9.972583 8.003775 6.997615 4.185578 0.000000 36 H 8.622639 6.889621 4.865449 3.979352 5.083132 37 H 6.626397 9.743007 9.761303 4.968423 7.445117 38 H 4.587857 11.772494 11.255782 6.877802 8.490729 39 H 2.672164 14.060656 13.148263 9.052606 9.897785 40 H 2.673248 13.250264 11.202944 8.612445 7.985563 41 H 4.602988 10.766427 8.885882 6.258001 6.131282 42 H 11.045236 5.193493 2.568673 4.792613 6.215874 43 H 11.294528 4.798114 3.534787 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605877 2.255527 0.000000 39 H 8.319470 4.703011 2.462463 0.000000 40 H 6.541013 6.331126 4.957396 4.298186 0.000000 41 H 4.124354 4.781598 4.293615 4.957498 2.485962 42 H 2.492206 7.489582 8.827403 10.680001 8.921732 43 H 3.227049 6.963877 8.499265 10.550123 9.473422 41 42 43 41 H 0.000000 42 H 6.571611 0.000000 43 H 7.097968 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256893 0.0636733 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050355376 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1937 29. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2108 376. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 1 cycles NFock= 1 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 0.000001523 -0.000000408 -0.000000096 2 9 -0.000000551 -0.000001957 0.000000413 3 9 -0.000001616 0.000001380 -0.000000102 4 8 0.000001090 0.000000787 -0.000000253 5 1 0.000001125 0.000000941 -0.000000264 6 7 -0.000000541 0.000002527 -0.000000365 7 7 0.000000570 0.000001798 -0.000000325 8 7 -0.000000077 0.000002179 -0.000000365 9 7 0.000000251 -0.000000163 0.000000127 10 7 -0.000000287 -0.000002243 0.000000424 11 6 0.000000244 0.000002054 -0.000000413 12 6 -0.000000812 0.000002537 -0.000000357 13 6 0.000000009 0.000001999 -0.000000375 14 6 0.000000181 0.000000957 -0.000000236 15 6 -0.000000417 0.000000274 0.000000037 16 6 -0.000000259 -0.000000607 0.000000069 17 6 -0.000000934 -0.000001187 0.000000297 18 6 -0.000001674 -0.000000927 0.000000415 19 6 -0.000002139 -0.000000328 0.000000308 20 6 -0.000001662 0.000000634 0.000000004 21 6 -0.000000064 0.000000640 -0.000000173 22 6 0.000000457 -0.000000040 -0.000000107 23 6 0.000001598 -0.000000897 -0.000000020 24 6 0.000000802 -0.000000791 0.000000077 25 6 0.000000639 -0.000001077 0.000000081 26 6 0.000001389 -0.000001575 0.000000210 27 6 0.000001171 -0.000001820 0.000000290 28 6 0.000000176 -0.000001679 0.000000312 29 6 -0.000000605 -0.000001212 0.000000255 30 6 -0.000000372 -0.000000861 0.000000169 31 6 0.000000064 -0.000002070 0.000000223 32 1 0.000000595 0.000001871 -0.000000373 33 1 -0.000001358 0.000002844 -0.000000355 34 1 0.000000481 -0.000000783 0.000000067 35 1 -0.000002186 -0.000001650 0.000000518 36 1 -0.000000540 0.000001050 -0.000000082 37 1 0.000002170 -0.000001348 0.000000003 38 1 0.000002014 -0.000001699 0.000000115 39 1 0.000001640 -0.000002231 0.000000229 40 1 -0.000001203 -0.000001079 0.000000267 41 1 -0.000000808 -0.000000513 0.000000134 42 1 -0.000000638 0.000002251 -0.000000314 43 1 0.000000556 0.000002421 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002844 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 0.000000575 RMS 0.000000106 Search for a local minimum. Step number 139 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -2.05D-11 DEPred=-1.05D-12 R= 1.94D+01 Trust test= 1.94D+01 RLast= 9.26D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-3.55682584D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.09560 0.90440 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 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D109 0.00089 0.00000 -0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000001 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=-9.435578D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584618 5.330259 7.265208 2 9 0 -1.125409 7.963698 3.821208 3 9 0 3.877734 9.621048 3.833801 4 8 0 3.100374 5.639142 4.899509 5 1 0 3.273660 5.388919 3.970146 6 7 0 5.295556 7.402827 0.961021 7 7 0 4.412864 6.002093 2.487229 8 7 0 4.967165 7.072485 3.096492 9 7 0 2.037915 7.548857 8.475191 10 7 0 -0.336811 9.378611 15.477740 11 6 0 4.632019 6.248131 1.207805 12 6 0 5.484381 7.896132 2.171189 13 6 0 4.926705 7.188438 4.545416 14 6 0 3.519859 6.944314 5.056013 15 6 0 2.407645 8.020050 4.911259 16 6 0 1.048162 7.531995 4.566380 17 6 0 0.103993 8.391368 4.139980 18 6 0 0.340299 9.823182 4.264337 19 6 0 1.629413 10.191018 4.202196 20 6 0 2.656480 9.360467 4.347698 21 6 0 3.044774 7.597280 6.287413 22 6 0 2.261842 6.935264 7.351264 23 6 0 0.958162 5.544112 8.847034 24 6 0 1.299526 6.773126 9.341384 25 6 0 0.947518 7.316332 10.666804 26 6 0 0.338451 6.517490 11.643122 27 6 0 0.004425 7.043544 12.880776 28 6 0 0.282815 8.386618 13.160062 29 6 0 0.896288 9.193167 12.195942 30 6 0 1.224908 8.657245 10.959761 31 6 0 -0.060420 8.936575 14.444088 32 1 0 4.301013 5.570798 0.434173 33 1 0 5.970558 8.826967 2.424557 34 1 0 0.817714 6.479367 4.673698 35 1 0 -0.478011 10.458601 4.597190 36 1 0 3.667906 8.390599 6.688354 37 1 0 0.377279 4.763387 9.315535 38 1 0 0.129787 5.472101 11.442477 39 1 0 -0.465982 6.422458 13.634645 40 1 0 1.110178 10.232265 12.419947 41 1 0 1.700071 9.271603 10.204285 42 1 0 5.298549 8.173759 4.816169 43 1 0 5.571027 6.420308 4.982502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112766 0.000000 3 F 5.953470 5.270522 0.000000 4 O 2.826563 4.942017 4.194711 0.000000 5 H 3.703207 5.099360 4.277197 0.977934 0.000000 6 N 7.603247 7.051527 3.896612 4.841600 4.147134 7 N 5.592801 6.024936 3.898263 2.770100 1.967945 8 N 5.644039 6.199914 2.868041 2.964836 2.542759 9 N 2.567434 5.642540 5.405683 4.190625 5.146633 10 N 9.355572 11.768542 12.385575 11.734430 12.703459 11 C 6.842607 6.551414 4.340665 4.042954 3.195921 12 C 6.909477 6.812961 2.884602 4.268632 3.796004 13 C 4.692510 6.144395 2.743050 2.420989 2.510332 14 C 3.351250 4.913491 2.964250 1.379832 1.912845 15 C 3.667891 3.697818 2.425958 2.479664 2.925496 16 C 3.524074 2.337960 3.592672 2.811662 3.146603 17 C 4.618408 1.340128 3.980827 4.138833 4.369249 18 C 5.544359 2.408805 3.569267 5.052489 5.324833 19 C 5.745523 3.563025 2.348516 4.834206 5.081097 20 C 5.089532 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858688 3.287806 2.400765 3.209201 22 C 1.744156 4.999244 4.711379 2.897270 3.853170 23 C 1.714746 5.954376 7.090685 4.492334 5.400895 24 C 2.544337 6.145739 6.715004 4.925366 5.887566 25 C 3.990143 7.181803 7.783817 6.380396 7.346502 26 C 4.704102 8.088062 9.118338 7.340029 8.292387 27 C 6.080046 9.176000 10.173190 8.675129 9.634574 28 C 6.766486 9.453896 10.071067 9.150082 10.118593 29 C 6.301429 8.702587 8.888054 8.409937 9.369522 30 C 4.984772 7.547446 7.664575 7.025167 7.983362 31 C 8.200487 10.720367 11.338243 10.581242 11.550127 32 H 7.355250 6.829643 5.304824 4.624438 3.686684 33 H 7.409140 7.283448 2.645080 4.952330 4.634898 34 H 2.936753 2.589537 4.465345 2.442848 2.777721 35 H 6.137805 2.691804 4.500753 6.010277 6.337973 36 H 3.746803 5.601663 3.115526 3.330551 4.068681 37 H 2.445987 6.533582 8.117849 5.261510 6.111751 38 H 4.425633 8.115867 9.442077 7.187678 8.107194 39 H 6.779940 9.955592 11.187287 9.467581 10.414206 40 H 7.129243 9.169654 9.041839 9.034083 9.976864 41 H 4.917896 7.101945 6.741468 6.579990 7.511053 42 H 5.279827 6.503945 2.253531 3.356069 3.545598 43 H 4.721272 6.969426 3.798880 2.592534 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624843 6.143113 0.000000 10 N 15.695936 14.237755 13.665493 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431144 12 C 1.320421 2.198957 1.342420 7.192994 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329525 14 C 4.486902 2.878175 2.439436 3.775236 11.375944 15 C 4.932076 3.737509 3.277561 3.613908 11.001284 16 C 5.572759 4.240835 4.210737 4.032208 11.152844 17 C 6.167278 5.196787 5.145753 4.821197 11.389195 18 C 6.428420 5.860428 5.508003 5.077966 11.242621 19 C 5.632036 5.313737 4.699832 5.040473 11.474491 20 C 4.718755 4.221955 3.484199 4.549808 11.525535 21 C 5.785696 4.342544 3.762044 2.408835 9.953410 22 C 7.089234 5.399679 5.043876 1.299943 8.874827 23 C 9.190050 7.252023 7.174731 2.307193 7.768307 24 C 9.305657 7.567483 7.248439 1.377413 6.864475 25 C 10.635560 8.980050 8.574768 2.458903 5.389582 26 C 11.809487 10.034782 9.735394 3.740011 4.831800 27 C 13.046290 11.337758 10.970954 4.878483 3.509017 28 C 13.225430 11.689851 11.177903 5.072498 2.596077 29 C 12.197636 10.807792 10.191631 4.225051 3.510715 30 C 10.868235 9.433806 8.851381 2.839470 4.834405 31 C 14.588761 13.099157 12.550673 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196227 33 H 2.150754 3.226493 2.129907 7.328671 14.507681 34 H 5.889636 4.234801 4.478539 4.133285 11.245704 35 H 7.476199 6.945003 6.585425 5.462177 10.934929 36 H 6.035501 4.889721 4.040665 2.560896 9.709132 37 H 10.047587 8.027833 8.066938 3.350035 7.731946 38 H 11.843723 9.940930 9.778390 4.093734 5.635768 39 H 13.956260 12.175579 11.874102 5.844505 3.486047 40 H 12.523182 11.289862 10.572955 4.860296 3.488925 41 H 10.092461 8.809194 8.125931 2.464094 5.654173 42 H 3.931476 3.305228 2.068794 4.940717 12.119326 43 H 4.148919 2.782558 2.084950 5.094643 12.401779 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617666 1.516418 0.000000 15 C 4.669380 4.121849 2.677888 1.554084 0.000000 16 C 5.076648 5.054658 3.893786 2.587352 1.485036 17 C 5.804665 5.750649 4.986981 3.821154 2.457553 18 C 6.367279 5.878466 5.296792 4.361677 2.818460 19 C 5.790369 4.924659 4.472742 3.852774 2.412782 20 C 4.842346 3.857264 3.148130 2.661752 1.475208 21 C 5.490170 4.794193 2.596800 1.472554 1.574314 22 C 6.620572 6.175856 3.877935 2.617416 2.674256 23 C 8.505921 8.401521 6.079233 4.784841 4.870482 24 C 8.805466 8.377699 6.027456 4.829450 4.733788 25 C 10.207314 9.648563 7.302170 6.183552 5.979422 26 C 11.287299 10.867325 8.478189 7.327588 7.201196 27 C 12.581953 12.060350 9.681325 8.578755 8.381063 28 C 12.897486 12.167669 9.859690 8.845016 8.525962 29 C 11.973641 11.100836 8.876585 7.932154 7.531734 30 C 10.607209 9.795988 7.550134 6.561644 6.195907 31 C 14.298458 13.507456 11.221012 10.243215 9.889701 32 H 1.080210 3.134448 4.462126 4.884481 5.443159 33 H 3.150011 1.080287 2.876186 4.058925 4.419180 34 H 5.158954 5.481564 4.171696 2.768380 2.226661 35 H 7.438306 6.928336 6.317247 5.342630 3.791066 36 H 5.962893 4.893756 2.760788 2.185908 2.209893 37 H 9.275913 9.324068 7.023688 5.725014 5.841737 38 H 11.208069 10.977448 8.574712 7.378816 7.371396 39 H 13.433032 12.999590 10.596315 9.473763 9.322419 40 H 12.409223 11.385439 9.264935 8.416930 7.934590 41 H 9.933496 8.985741 6.839119 5.935706 5.484813 42 H 4.143982 2.665994 1.087397 2.175500 2.896548 43 H 3.893548 3.176325 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636792 3.726961 4.044955 3.616469 2.649924 22 C 3.095915 4.133873 4.643438 4.573460 3.880562 23 C 4.720570 5.567121 6.300262 6.604456 6.139453 24 C 4.841460 5.576972 5.999946 6.180782 5.785547 25 C 6.105065 6.668334 6.902507 7.107740 6.857853 26 C 7.184232 7.737153 8.085423 8.398141 8.165721 27 C 8.393876 8.844663 9.059923 9.373629 9.231194 28 C 8.669920 9.021856 9.011156 9.236479 9.178259 29 C 7.809788 8.134442 7.975989 8.089077 8.044949 30 C 6.494055 6.916398 6.853513 6.941237 6.801713 31 C 10.038472 10.319832 10.226142 10.455884 10.464145 32 H 5.612705 6.269258 6.959898 6.533136 5.690497 33 H 5.522168 6.127725 6.006418 4.885302 3.868618 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381288 4.359027 3.684826 2.728057 37 H 5.538028 6.326398 7.149650 7.561300 7.141941 38 H 7.236524 7.864429 8.396541 8.771472 8.475816 39 H 9.260515 9.713401 10.000884 10.371298 10.228835 40 H 8.305049 8.541614 8.202075 8.234242 8.265125 41 H 5.936093 6.332305 6.118513 6.072511 5.934832 42 H 4.305815 5.242900 5.254460 4.231885 2.933985 43 H 4.676036 5.872255 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097028 4.721653 3.024832 2.507392 1.400824 27 C 7.281674 5.973538 4.407832 3.778585 2.421881 28 C 7.448811 6.305958 5.209428 4.268414 2.793506 29 C 6.486415 5.516682 4.953243 3.764001 2.421446 30 C 5.125064 4.130581 3.771785 2.484877 1.400292 31 C 8.829909 7.726985 6.623694 5.706799 4.231903 32 H 6.320220 7.339355 9.052713 9.475913 10.908692 33 H 4.999400 6.450237 8.783477 8.595307 9.769728 34 H 2.968771 3.076152 4.279155 4.701673 6.052659 35 H 4.842936 5.244581 6.654019 6.264961 6.981849 36 H 1.085542 2.129428 4.483871 3.906918 4.937877 37 H 4.931126 3.482383 1.080023 2.211393 2.944254 38 H 6.291917 4.839889 2.725383 2.734145 2.161374 39 H 8.227238 6.869124 5.071577 4.655328 3.406622 40 H 6.949374 6.155331 5.896406 4.634549 3.406264 41 H 4.466931 3.730120 4.035685 2.673466 2.145541 42 H 2.752524 4.145138 6.480886 6.199317 7.341430 43 H 3.077338 4.102062 6.081189 6.113105 7.381801 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249437 13.639025 12.769218 11.391953 33 H 11.047002 12.169957 12.157113 11.016456 9.767277 34 H 6.985987 8.266551 8.714476 7.997190 6.665099 35 H 8.114439 8.972912 8.842779 7.825028 6.828406 36 H 6.256479 7.319955 7.303551 6.217678 4.927906 37 H 2.914798 4.248421 5.283665 5.309338 4.310926 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872800 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599598 9.713033 9.737733 8.653332 7.387289 43 H 8.470723 9.682882 9.934991 9.031924 7.721416 31 32 33 34 35 31 C 0.000000 32 H 15.054178 0.000000 33 H 13.448191 4.165531 0.000000 34 H 10.112839 5.561694 6.092755 0.000000 35 H 9.972580 8.003774 6.997615 4.185578 0.000000 36 H 8.622640 6.889621 4.865448 3.979352 5.083132 37 H 6.626397 9.743008 9.761303 4.968423 7.445117 38 H 4.587857 11.772494 11.255781 6.877804 8.490733 39 H 2.672164 14.060656 13.148262 9.052607 9.897787 40 H 2.673248 13.250264 11.202946 8.612442 7.985556 41 H 4.602988 10.766427 8.885884 6.257997 6.131274 42 H 11.045237 5.193493 2.568673 4.792613 6.215875 43 H 11.294530 4.798114 3.534787 4.763699 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605876 2.255528 0.000000 39 H 8.319469 4.703012 2.462463 0.000000 40 H 6.541015 6.331125 4.957396 4.298186 0.000000 41 H 4.124356 4.781597 4.293615 4.957498 2.485962 42 H 2.492206 7.489582 8.827401 10.680000 8.921735 43 H 3.227049 6.963877 8.499263 10.550122 9.473425 41 42 43 41 H 0.000000 42 H 6.571613 0.000000 43 H 7.097972 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256893 0.0636733 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050777670 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000002 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1746. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3087 1128. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 930. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3293 2688. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 1 cycles NFock= 1 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 0.000001570 -0.000000406 -0.000000105 2 9 -0.000000620 -0.000002007 0.000000380 3 9 -0.000001805 0.000001384 -0.000000048 4 8 0.000001122 0.000000774 -0.000000284 5 1 0.000001149 0.000000947 -0.000000225 6 7 -0.000000521 0.000002477 -0.000000363 7 7 0.000000577 0.000001764 -0.000000372 8 7 -0.000000104 0.000002119 -0.000000343 9 7 0.000000223 -0.000000225 -0.000000033 10 7 -0.000000103 -0.000002283 0.000000471 11 6 0.000000304 0.000002054 -0.000000348 12 6 -0.000000849 0.000002630 -0.000000458 13 6 -0.000000004 0.000002057 -0.000000317 14 6 0.000000119 0.000000930 -0.000000193 15 6 -0.000000544 0.000000446 0.000000027 16 6 -0.000000155 -0.000000584 0.000000158 17 6 -0.000000832 -0.000001317 0.000000321 18 6 -0.000001917 -0.000000974 0.000000340 19 6 -0.000001990 -0.000000144 0.000000233 20 6 -0.000001384 0.000000386 0.000000070 21 6 -0.000000077 0.000000665 -0.000000168 22 6 0.000000485 0.000000073 -0.000000011 23 6 0.000001570 -0.000000972 -0.000000001 24 6 0.000000837 -0.000000689 0.000000042 25 6 0.000000592 -0.000001074 0.000000113 26 6 0.000001122 -0.000001515 0.000000082 27 6 0.000000937 -0.000001906 0.000000144 28 6 0.000000204 -0.000001654 0.000000294 29 6 -0.000000302 -0.000001227 0.000000250 30 6 -0.000000129 -0.000000925 0.000000225 31 6 -0.000000120 -0.000001984 0.000000342 32 1 0.000000616 0.000001862 -0.000000362 33 1 -0.000001361 0.000002865 -0.000000347 34 1 0.000000483 -0.000000707 0.000000075 35 1 -0.000002207 -0.000001620 0.000000488 36 1 -0.000000583 0.000000986 -0.000000113 37 1 0.000002177 -0.000001367 0.000000016 38 1 0.000001875 -0.000001641 0.000000069 39 1 0.000001506 -0.000002204 0.000000216 40 1 -0.000001071 -0.000001099 0.000000336 41 1 -0.000000700 -0.000000561 0.000000199 42 1 -0.000000655 0.000002238 -0.000000331 43 1 0.000000564 0.000002431 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002865 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 0.000000633 RMS 0.000000124 Search for a local minimum. Step number 140 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= 1.18D-11 DEPred=-9.44D-12 R=-1.25D+00 Trust test=-1.25D+00 RLast= 8.30D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-4.93813097D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51055 0.48945 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 -0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 -0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 -0.00000 2.74789 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-0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 -0.00000 -0.00000 0.00000 0.00000 0.00089 D110 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-3.192121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584594 5.330272 7.265197 2 9 0 -1.125416 7.963696 3.821195 3 9 0 3.877721 9.621051 3.833784 4 8 0 3.100372 5.639147 4.899510 5 1 0 3.273672 5.388918 3.970151 6 7 0 5.295573 7.402812 0.961029 7 7 0 4.412891 6.002078 2.487243 8 7 0 4.967174 7.072484 3.096500 9 7 0 2.037906 7.548863 8.475188 10 7 0 -0.336775 9.378594 15.477758 11 6 0 4.632052 6.248109 1.207818 12 6 0 5.484382 7.896130 2.171193 13 6 0 4.926701 7.188449 4.545422 14 6 0 3.519852 6.944321 5.056011 15 6 0 2.407637 8.020053 4.911250 16 6 0 1.048156 7.531995 4.566367 17 6 0 0.103984 8.391368 4.139969 18 6 0 0.340287 9.823182 4.264330 19 6 0 1.629401 10.191019 4.202189 20 6 0 2.656470 9.360470 4.347687 21 6 0 3.044760 7.597289 6.287408 22 6 0 2.261828 6.935272 7.351258 23 6 0 0.958141 5.544122 8.847025 24 6 0 1.299514 6.773133 9.341379 25 6 0 0.947514 7.316333 10.666804 26 6 0 0.338445 6.517491 11.643119 27 6 0 0.004429 7.043541 12.880777 28 6 0 0.282831 8.386611 13.160070 29 6 0 0.896306 9.193161 12.195953 30 6 0 1.224917 8.657243 10.959767 31 6 0 -0.060393 8.936562 14.444101 32 1 0 4.301060 5.570764 0.434190 33 1 0 5.970546 8.826975 2.424556 34 1 0 0.817710 6.479367 4.673682 35 1 0 -0.478024 10.458599 4.597184 36 1 0 3.667889 8.390609 6.688350 37 1 0 0.377255 4.763398 9.315524 38 1 0 0.129771 5.472105 11.442468 39 1 0 -0.465981 6.422454 13.634645 40 1 0 1.110205 10.232256 12.419963 41 1 0 1.700081 9.271602 10.204293 42 1 0 5.298536 8.173775 4.816170 43 1 0 5.571024 6.420327 4.982520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112751 0.000000 3 F 5.953471 5.270518 0.000000 4 O 2.826564 4.942022 4.194711 0.000000 5 H 3.703208 5.099377 4.277198 0.977934 0.000000 6 N 7.603245 7.051542 3.896616 4.841596 4.147128 7 N 5.592802 6.024967 3.898275 2.770100 1.967944 8 N 5.644040 6.199927 2.868047 2.964835 2.542756 9 N 2.567434 5.642547 5.405693 4.190623 5.146634 10 N 9.355572 11.768574 12.385592 11.734427 12.703458 11 C 6.842607 6.551444 4.340674 4.042952 3.195917 12 C 6.909476 6.812966 2.884601 4.268628 3.795998 13 C 4.692513 6.144399 2.743053 2.420990 2.510330 14 C 3.351251 4.913493 2.964253 1.379832 1.912845 15 C 3.667886 3.697818 2.425959 2.479664 2.925501 16 C 3.524065 2.337961 3.592670 2.811664 3.146614 17 C 4.618394 1.340128 3.980824 4.138836 4.369263 18 C 5.544344 2.408805 3.569267 5.052492 5.324846 19 C 5.745511 3.563024 2.348516 4.834206 5.081106 20 C 5.089527 4.065813 1.350353 3.788113 4.036917 21 C 2.868366 4.858686 3.287812 2.400765 3.209203 22 C 1.744156 4.999242 4.711384 2.897269 3.853171 23 C 1.714746 5.954369 7.090690 4.492334 5.400896 24 C 2.544337 6.145743 6.715013 4.925365 5.887567 25 C 3.990143 7.181815 7.783829 6.380394 7.346502 26 C 4.704102 8.088071 9.118348 7.340027 8.292386 27 C 6.080046 9.176015 10.173202 8.675126 9.634573 28 C 6.766486 9.453920 10.071082 9.150080 10.118593 29 C 6.301429 8.702615 8.888070 8.409935 9.369523 30 C 4.984772 7.547468 7.664589 7.025166 7.983363 31 C 8.200487 10.720395 11.338258 10.581239 11.550126 32 H 7.355249 6.829683 5.304836 4.624436 3.686681 33 H 7.409137 7.283441 2.645070 4.952326 4.634893 34 H 2.936747 2.589538 4.465342 2.442850 2.777730 35 H 6.137787 2.691805 4.500753 6.010278 6.337985 36 H 3.746804 5.601661 3.115536 3.330551 4.068681 37 H 2.445987 6.533573 8.117852 5.261510 6.111752 38 H 4.425632 8.115869 9.442084 7.187676 8.107192 39 H 6.779940 9.955605 11.187298 9.467578 10.414204 40 H 7.129243 9.169687 9.041857 9.034081 9.976865 41 H 4.917896 7.101970 6.741484 6.579990 7.511055 42 H 5.279831 6.503942 2.253532 3.356070 3.545596 43 H 4.721278 6.969431 3.798882 2.592538 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624846 6.143112 0.000000 10 N 15.695939 14.237755 13.665488 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825357 15.431149 12 C 1.320421 2.198957 1.342420 7.192992 14.599597 13 C 3.609695 2.430551 1.454119 4.890613 12.329512 14 C 4.486901 2.878178 2.439436 3.775236 11.375942 15 C 4.932080 3.737523 3.277565 3.613914 11.001296 16 C 5.572765 4.240855 4.210744 4.032216 11.152865 17 C 6.167293 5.196815 5.145765 4.821202 11.389220 18 C 6.428441 5.860459 5.508016 5.077968 11.242644 19 C 5.632054 5.313763 4.699844 5.040475 11.474508 20 C 4.718766 4.221974 3.484208 4.549814 11.525550 21 C 5.785697 4.342549 3.762045 2.408835 9.953410 22 C 7.089234 5.399682 5.043877 1.299943 8.874827 23 C 9.190048 7.252024 7.174731 2.307193 7.768307 24 C 9.305658 7.567485 7.248438 1.377413 6.864475 25 C 10.635561 8.980051 8.574766 2.458903 5.389582 26 C 11.809486 10.034781 9.735391 3.740011 4.831799 27 C 13.046291 11.337757 10.970951 4.878483 3.509017 28 C 13.225433 11.689852 11.177900 5.072498 2.596077 29 C 12.197640 10.807795 10.191628 4.225051 3.510715 30 C 10.868239 9.433809 8.851379 2.839470 4.834405 31 C 14.588764 13.099158 12.550668 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584427 16.196235 33 H 2.150754 3.226493 2.129907 7.328668 14.507675 34 H 5.889636 4.234814 4.478542 4.133297 11.245728 35 H 7.476221 6.945033 6.585439 5.462177 10.934955 36 H 6.035504 4.889725 4.040666 2.560893 9.709126 37 H 10.047584 8.027833 8.066938 3.350035 7.731946 38 H 11.843721 9.940928 9.778387 4.093734 5.635768 39 H 13.956259 12.175577 11.874098 5.844505 3.486047 40 H 12.523188 11.289866 10.572953 4.860296 3.488925 41 H 10.092466 8.809199 8.125929 2.464094 5.654172 42 H 3.931477 3.305228 2.068794 4.940712 12.119314 43 H 4.148920 2.782554 2.084949 5.094630 12.401752 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539446 0.000000 14 C 4.065746 3.617664 1.516418 0.000000 15 C 4.669391 4.121848 2.677887 1.554084 0.000000 16 C 5.076665 5.054657 3.893787 2.587353 1.485037 17 C 5.804693 5.750654 4.986984 3.821156 2.457553 18 C 6.367311 5.878474 5.296794 4.361678 2.818460 19 C 5.790398 4.924666 4.472742 3.852773 2.412781 20 C 4.842365 3.857266 3.148130 2.661753 1.475208 21 C 5.490174 4.794192 2.596799 1.472554 1.574314 22 C 6.620575 6.175854 3.877933 2.617416 2.674256 23 C 8.505921 8.401519 6.079232 4.784841 4.870482 24 C 8.805468 8.377697 6.027452 4.829450 4.733792 25 C 10.207317 9.648561 7.302163 6.183551 5.979429 26 C 11.287299 10.867322 8.478182 7.327587 7.201202 27 C 12.581955 12.060348 9.681317 8.578753 8.381071 28 C 12.897490 12.167667 9.859680 8.845015 8.525972 29 C 11.973647 11.100835 8.876574 7.932152 7.531746 30 C 10.607215 9.795987 7.550125 6.561643 6.195918 31 C 14.298462 13.507454 11.221001 10.243213 9.889713 32 H 1.080210 3.134448 4.462126 4.884483 5.443174 33 H 3.150011 1.080287 2.876187 4.058921 4.419173 34 H 5.158963 5.481560 4.171697 2.768381 2.226661 35 H 7.438340 6.928345 6.317247 5.342629 3.791066 36 H 5.962898 4.893757 2.760786 2.185908 2.209894 37 H 9.275912 9.324066 7.023688 5.725014 5.841736 38 H 11.208068 10.977445 8.574708 7.378815 7.371399 39 H 13.433032 12.999587 10.596308 9.473762 9.322425 40 H 12.409231 11.385437 9.264923 8.416929 7.934604 41 H 9.933505 8.985741 6.839109 5.935706 5.484825 42 H 4.143983 2.665994 1.087397 2.175499 2.896544 43 H 3.893546 3.176328 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726958 4.044950 3.616465 2.649923 22 C 3.095916 4.133870 4.643432 4.573455 3.880563 23 C 4.720569 5.567115 6.300253 6.604449 6.139452 24 C 4.841466 5.576974 5.999946 6.180781 5.785551 25 C 6.105077 6.668344 6.902513 7.107744 6.857861 26 C 7.184241 7.737160 8.085427 8.398144 8.165727 27 C 8.393889 8.844675 9.059932 9.373636 9.231203 28 C 8.669938 9.021875 9.011173 9.236492 9.178271 29 C 7.809808 8.134465 7.976009 8.089092 8.044964 30 C 6.494073 6.916417 6.853529 6.941249 6.801726 31 C 10.038492 10.319854 10.226162 10.455900 10.464159 32 H 5.612727 6.269294 6.959939 6.533172 5.690520 33 H 5.522160 6.127719 6.006413 4.885297 3.868610 34 H 1.082889 2.109503 3.402441 3.828513 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381285 4.359022 3.684821 2.728058 37 H 5.538025 6.326390 7.149639 7.561292 7.141939 38 H 7.236528 7.864430 8.396539 8.771470 8.475819 39 H 9.260526 9.713411 10.000891 10.371304 10.228843 40 H 8.305072 8.541642 8.202101 8.234263 8.265143 41 H 5.936113 6.332326 6.118532 6.072526 5.934847 42 H 4.305812 5.242896 5.254456 4.231879 2.933980 43 H 4.676038 5.872259 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586847 2.540165 1.475032 0.000000 26 C 6.097028 4.721653 3.024832 2.507392 1.400824 27 C 7.281674 5.973538 4.407832 3.778585 2.421881 28 C 7.448811 6.305958 5.209428 4.268414 2.793506 29 C 6.486414 5.516682 4.953244 3.764001 2.421446 30 C 5.125064 4.130581 3.771786 2.484877 1.400292 31 C 8.829909 7.726985 6.623694 5.706799 4.231902 32 H 6.320225 7.339359 9.052713 9.475916 10.908697 33 H 4.999397 6.450234 8.783475 8.595304 9.769725 34 H 2.968773 3.076157 4.279158 4.701684 6.052675 35 H 4.842929 5.244572 6.654006 6.264958 6.981853 36 H 1.085542 2.129428 4.483871 3.906916 4.937874 37 H 4.931126 3.482383 1.080023 2.211394 2.944254 38 H 6.291917 4.839889 2.725382 2.734145 2.161374 39 H 8.227237 6.869124 5.071577 4.655328 3.406622 40 H 6.949373 6.155331 5.896406 4.634549 3.406264 41 H 4.466931 3.730121 4.035685 2.673466 2.145541 42 H 2.752523 4.145137 6.480887 6.199314 7.341424 43 H 3.077334 4.102057 6.081186 6.113095 7.381785 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926387 13.249440 13.639032 12.769228 11.391962 33 H 11.046998 12.169953 12.157108 11.016451 9.767273 34 H 6.986000 8.266567 8.714497 7.997213 6.665120 35 H 8.114441 8.972920 8.842797 7.825050 6.828423 36 H 6.256477 7.319952 7.303547 6.217672 4.927901 37 H 2.914798 4.248421 5.283666 5.309339 4.310927 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872800 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599594 9.713027 9.737724 8.653321 7.387280 43 H 8.470709 9.682864 9.934969 9.031900 7.721395 31 32 33 34 35 31 C 0.000000 32 H 15.054185 0.000000 33 H 13.448186 4.165531 0.000000 34 H 10.112862 5.561707 6.092745 0.000000 35 H 9.972602 8.003818 6.997611 4.185578 0.000000 36 H 8.622635 6.889627 4.865448 3.979354 5.083124 37 H 6.626397 9.743007 9.761300 4.968425 7.445102 38 H 4.587857 11.772493 11.255778 6.877813 8.490728 39 H 2.672164 14.060657 13.148258 9.052622 9.897793 40 H 2.673248 13.250276 11.202941 8.612468 7.985585 41 H 4.602988 10.766439 8.885880 6.258020 6.131294 42 H 11.045227 5.193494 2.568674 4.792612 6.215869 43 H 11.294505 4.798111 3.534791 4.763703 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605875 2.255528 0.000000 39 H 8.319467 4.703012 2.462463 0.000000 40 H 6.541009 6.331126 4.957396 4.298186 0.000000 41 H 4.124350 4.781598 4.293615 4.957498 2.485962 42 H 2.492205 7.489583 8.827399 10.679994 8.921722 43 H 3.227042 6.963876 8.499253 10.550105 9.473398 41 42 43 41 H 0.000000 42 H 6.571603 0.000000 43 H 7.097949 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256883 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7043977685 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000021 0.000010 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3007. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1268 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3007. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2863 573. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001550 -0.000000460 -0.000000068 2 9 -0.000000571 -0.000002014 0.000000441 3 9 -0.000001654 0.000001333 -0.000000068 4 8 0.000001093 0.000000753 -0.000000286 5 1 0.000001090 0.000000947 -0.000000305 6 7 -0.000000588 0.000002495 -0.000000438 7 7 0.000000507 0.000001919 -0.000000370 8 7 -0.000000123 0.000002115 -0.000000303 9 7 0.000000132 -0.000000139 0.000000011 10 7 -0.000000292 -0.000002240 0.000000355 11 6 0.000000126 0.000002072 -0.000000426 12 6 -0.000000608 0.000002422 -0.000000262 13 6 0.000000016 0.000002036 -0.000000363 14 6 0.000000270 0.000000992 -0.000000182 15 6 -0.000000434 0.000000256 0.000000045 16 6 -0.000000316 -0.000000619 0.000000146 17 6 -0.000000938 -0.000001058 0.000000221 18 6 -0.000001641 -0.000001092 0.000000343 19 6 -0.000002166 -0.000000267 0.000000209 20 6 -0.000001572 0.000000711 0.000000060 21 6 -0.000000058 0.000000656 -0.000000101 22 6 0.000000484 0.000000002 -0.000000022 23 6 0.000001706 -0.000000918 0.000000023 24 6 0.000000777 -0.000000791 0.000000012 25 6 0.000000646 -0.000001054 0.000000138 26 6 0.000001314 -0.000001545 0.000000128 27 6 0.000001074 -0.000001736 0.000000248 28 6 0.000000139 -0.000001712 0.000000252 29 6 -0.000000537 -0.000001235 0.000000346 30 6 -0.000000252 -0.000000950 0.000000169 31 6 0.000000077 -0.000002038 0.000000355 32 1 0.000000569 0.000001901 -0.000000417 33 1 -0.000001331 0.000002870 -0.000000353 34 1 0.000000474 -0.000000810 0.000000099 35 1 -0.000002177 -0.000001619 0.000000512 36 1 -0.000000533 0.000001065 -0.000000102 37 1 0.000002183 -0.000001368 0.000000014 38 1 0.000001955 -0.000001693 0.000000086 39 1 0.000001561 -0.000002223 0.000000214 40 1 -0.000001158 -0.000001087 0.000000284 41 1 -0.000000739 -0.000000526 0.000000146 42 1 -0.000000635 0.000002261 -0.000000316 43 1 0.000000580 0.000002391 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002870 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 0.000000357 RMS 0.000000079 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= -5.46D-12 DEPred=-3.19D-11 R= 1.71D-01 Trust test= 1.71D-01 RLast= 5.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.54032182D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.87289 0.12711 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 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-0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-4.529292D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584659 5.330238 7.265225 2 9 0 -1.125402 7.963686 3.821234 3 9 0 3.877741 9.621044 3.833814 4 8 0 3.100385 5.639135 4.899508 5 1 0 3.273652 5.388921 3.970139 6 7 0 5.295535 7.402849 0.961010 7 7 0 4.412826 6.002118 2.487211 8 7 0 4.967156 7.072491 3.096480 9 7 0 2.037927 7.548850 8.475194 10 7 0 -0.336858 9.378637 15.477714 11 6 0 4.631975 6.248166 1.207787 12 6 0 5.484380 7.896137 2.171182 13 6 0 4.926712 7.188431 4.545405 14 6 0 3.519870 6.944306 5.056014 15 6 0 2.407656 8.020043 4.911272 16 6 0 1.048172 7.531987 4.566399 17 6 0 0.104000 8.391358 4.140000 18 6 0 0.340305 9.823172 4.264354 19 6 0 1.629419 10.191010 4.202208 20 6 0 2.656488 9.360461 4.347710 21 6 0 3.044794 7.597269 6.287419 22 6 0 2.261866 6.935251 7.351273 23 6 0 0.958196 5.544095 8.847048 24 6 0 1.299543 6.773118 9.341390 25 6 0 0.947522 7.316330 10.666804 26 6 0 0.338434 6.517497 11.643115 27 6 0 0.004395 7.043558 12.880763 28 6 0 0.282794 8.386631 13.160049 29 6 0 0.896288 9.193171 12.195936 30 6 0 1.224921 8.657241 10.959761 31 6 0 -0.060455 8.936595 14.444068 32 1 0 4.300946 5.570848 0.434150 33 1 0 5.970579 8.826960 2.424555 34 1 0 0.817724 6.479359 4.673722 35 1 0 -0.478004 10.458591 4.597209 36 1 0 3.667929 8.390587 6.688358 37 1 0 0.377323 4.763365 9.315553 38 1 0 0.129759 5.472110 11.442470 39 1 0 -0.466030 6.422480 13.634627 40 1 0 1.110184 10.232267 12.419940 41 1 0 1.700100 9.271593 10.204289 42 1 0 5.298562 8.173749 4.816163 43 1 0 5.571036 6.420295 4.982478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112783 0.000000 3 F 5.953472 5.270525 0.000000 4 O 2.826563 4.942013 4.194710 0.000000 5 H 3.703205 5.099340 4.277193 0.977934 0.000000 6 N 7.603252 7.051514 3.896605 4.841606 4.147141 7 N 5.592796 6.024893 3.898242 2.770097 1.967944 8 N 5.644038 6.199900 2.868032 2.964837 2.542763 9 N 2.567434 5.642524 5.405674 4.190627 5.146633 10 N 9.355573 11.768492 12.385557 11.734434 12.703460 11 C 6.842608 6.551374 4.340645 4.042956 3.195924 12 C 6.909482 6.812962 2.884604 4.268637 3.796011 13 C 4.692507 6.144390 2.743048 2.420988 2.510334 14 C 3.351249 4.913489 2.964249 1.379832 1.912844 15 C 3.667897 3.697818 2.425958 2.479664 2.925488 16 C 3.524085 2.337960 3.592674 2.811659 3.146589 17 C 4.618424 1.340128 3.980829 4.138830 4.369231 18 C 5.544375 2.408805 3.569268 5.052487 5.324816 19 C 5.745535 3.563025 2.348516 4.834205 5.081084 20 C 5.089539 4.065814 1.350353 3.788113 4.036903 21 C 2.868366 4.858689 3.287803 2.400766 3.209200 22 C 1.744156 4.999243 4.711375 2.897271 3.853169 23 C 1.714746 5.954377 7.090682 4.492335 5.400894 24 C 2.544337 6.145724 6.714997 4.925369 5.887566 25 C 3.990143 7.181776 7.783807 6.380399 7.346503 26 C 4.704103 8.088022 9.118327 7.340036 8.292391 27 C 6.080047 9.175954 10.173177 8.675136 9.634577 28 C 6.766486 9.453854 10.071052 9.150086 10.118594 29 C 6.301429 8.702556 8.888038 8.409938 9.369520 30 C 4.984772 7.547423 7.664561 7.025168 7.983359 31 C 8.200488 10.720320 11.338225 10.581246 11.550127 32 H 7.355249 6.829588 5.304800 4.624439 3.686685 33 H 7.409146 7.283468 2.645099 4.952337 4.634907 34 H 2.936759 2.589537 4.465348 2.442846 2.777709 35 H 6.137824 2.691804 4.500752 6.010275 6.337957 36 H 3.746801 5.601666 3.115521 3.330552 4.068681 37 H 2.445987 6.533588 8.117847 5.261510 6.111750 38 H 4.425634 8.115825 9.442069 7.187688 8.107201 39 H 6.779941 9.955539 11.187274 9.467589 10.414211 40 H 7.129243 9.169626 9.041821 9.034083 9.976860 41 H 4.917896 7.101934 6.741453 6.579989 7.511047 42 H 5.279823 6.503947 2.253532 3.356069 3.545601 43 H 4.721267 6.969421 3.798878 2.592530 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624838 6.143115 0.000000 10 N 15.695932 14.237751 13.665498 7.617284 0.000000 11 C 1.354439 1.321170 2.087827 7.825348 15.431136 12 C 1.320421 2.198957 1.342420 7.192998 14.599604 13 C 3.609695 2.430552 1.454119 4.890626 12.329540 14 C 4.486904 2.878166 2.439434 3.775238 11.375946 15 C 4.932073 3.737486 3.277554 3.613899 11.001265 16 C 5.572755 4.240804 4.210728 4.032193 11.152812 17 C 6.167265 5.196746 5.145739 4.821183 11.389154 18 C 6.428401 5.860386 5.507987 5.077955 11.242580 19 C 5.632017 5.313698 4.699817 5.040466 11.474460 20 C 4.718744 4.221925 3.484188 4.549800 11.525513 21 C 5.785695 4.342534 3.762042 2.408835 9.953410 22 C 7.089235 5.399673 5.043876 1.299943 8.874827 23 C 9.190053 7.252019 7.174732 2.307193 7.768308 24 C 9.305658 7.567479 7.248442 1.377413 6.864475 25 C 10.635560 8.980046 8.574772 2.458903 5.389583 26 C 11.809491 10.034784 9.735402 3.740012 4.831800 27 C 13.046293 11.337759 10.970962 4.878484 3.509017 28 C 13.225428 11.689848 11.177908 5.072498 2.596077 29 C 12.197630 10.807784 10.191631 4.225050 3.510715 30 C 10.868229 9.433797 8.851380 2.839468 4.834405 31 C 14.588758 13.099154 12.550677 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584412 16.196212 33 H 2.150754 3.226493 2.129907 7.328680 14.507690 34 H 5.889639 4.234779 4.478536 4.133267 11.245671 35 H 7.476179 6.944960 6.585410 5.462167 10.934881 36 H 6.035499 4.889713 4.040663 2.560900 9.709137 37 H 10.047590 8.027830 8.066938 3.350035 7.731948 38 H 11.843732 9.940937 9.778403 4.093736 5.635768 39 H 13.956264 12.175583 11.874113 5.844507 3.486047 40 H 12.523172 11.289850 10.572952 4.860294 3.488925 41 H 10.092451 8.809180 8.125925 2.464090 5.654173 42 H 3.931476 3.305227 2.068794 4.940723 12.119339 43 H 4.148918 2.782567 2.084951 5.094660 12.401814 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065740 3.617670 1.516418 0.000000 15 C 4.669362 4.121854 2.677888 1.554085 0.000000 16 C 5.076625 5.054663 3.893783 2.587351 1.485036 17 C 5.804628 5.750650 4.986977 3.821153 2.457553 18 C 6.367237 5.878464 5.296790 4.361677 2.818460 19 C 5.790330 4.924656 4.472741 3.852775 2.412783 20 C 4.842318 3.857265 3.148129 2.661753 1.475209 21 C 5.490162 4.794196 2.596801 1.472554 1.574314 22 C 6.620568 6.175860 3.877937 2.617416 2.674254 23 C 8.505920 8.401526 6.079235 4.784841 4.870481 24 C 8.805462 8.377704 6.027463 4.829452 4.733781 25 C 10.207309 9.648567 7.302180 6.183554 5.979411 26 C 11.287299 10.867334 8.478204 7.327592 7.201183 27 C 12.581952 12.060359 9.681342 8.578759 8.381048 28 C 12.897479 12.167674 9.859703 8.845018 8.525946 29 C 11.973630 11.100837 8.876594 7.932153 7.531719 30 C 10.607198 9.795988 7.550140 6.561643 6.195894 31 C 14.298450 13.507460 11.221026 10.243217 9.889684 32 H 1.080210 3.134448 4.462127 4.884475 5.443135 33 H 3.150011 1.080287 2.876185 4.058933 4.419197 34 H 5.158940 5.481573 4.171695 2.768378 2.226661 35 H 7.438262 6.928333 6.317246 5.342630 3.791067 36 H 5.962886 4.893757 2.760790 2.185908 2.209893 37 H 9.275913 9.324073 7.023688 5.725013 5.841737 38 H 11.208075 10.977461 8.574731 7.378823 7.371385 39 H 13.433033 12.999601 10.596334 9.473769 9.322403 40 H 12.409208 11.385436 9.264941 8.416928 7.934574 41 H 9.933481 8.985737 6.839120 5.935702 5.484801 42 H 4.143982 2.665994 1.087397 2.175500 2.896551 43 H 3.893553 3.176320 1.093718 2.118319 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359983 1.342006 0.000000 20 C 2.444959 2.738156 2.363419 1.328854 0.000000 21 C 2.636792 3.726963 4.044959 3.616474 2.649925 22 C 3.095912 4.133873 4.643441 4.573463 3.880562 23 C 4.720568 5.567124 6.300268 6.604460 6.139454 24 C 4.841446 5.576960 5.999938 6.180776 5.785541 25 C 6.105045 6.668312 6.902487 7.107726 6.857841 26 C 7.184207 7.737122 8.085395 8.398121 8.165706 27 C 8.393847 8.844627 9.059889 9.373604 9.231177 28 C 8.669893 9.021822 9.011123 9.236454 9.178240 29 C 7.809765 8.134416 7.975964 8.089057 8.044932 30 C 6.494036 6.916379 6.853496 6.941223 6.801700 31 C 10.038442 10.319794 10.226104 10.455856 10.464124 32 H 5.612672 6.269207 6.959842 6.533086 5.690462 33 H 5.522187 6.127744 6.006436 4.885320 3.868636 34 H 1.082889 2.109503 3.402439 3.828515 3.433378 35 H 3.300784 2.195727 1.088200 2.160754 3.330642 36 H 3.478941 4.381292 4.359034 3.684832 2.728059 37 H 5.538029 6.326404 7.149659 7.561307 7.141943 38 H 7.236499 7.864397 8.396512 8.771452 8.475804 39 H 9.260484 9.713360 10.000845 10.371270 10.228816 40 H 8.305027 8.541590 8.202052 8.234223 8.265107 41 H 5.936080 6.332294 6.118505 6.072503 5.934821 42 H 4.305817 5.242902 5.254465 4.231890 2.933989 43 H 4.676033 5.872252 6.281387 5.510305 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540166 1.475033 0.000000 26 C 6.097030 4.721655 3.024832 2.507392 1.400824 27 C 7.281676 5.973539 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209429 4.268414 2.793506 29 C 6.486413 5.516680 4.953245 3.764001 2.421446 30 C 5.125061 4.130580 3.771787 2.484877 1.400292 31 C 8.829909 7.726985 6.623695 5.706799 4.231903 32 H 6.320210 7.339348 9.052709 9.475906 10.908683 33 H 4.999408 6.450245 8.783485 8.595316 9.769738 34 H 2.968768 3.076144 4.279148 4.701656 6.052636 35 H 4.842941 5.244586 6.654027 6.264953 6.981827 36 H 1.085542 2.129429 4.483872 3.906921 4.937881 37 H 4.931126 3.482383 1.080023 2.211394 2.944254 38 H 6.291921 4.839892 2.725381 2.734145 2.161374 39 H 8.227240 6.869126 5.071577 4.655328 3.406622 40 H 6.949370 6.155329 5.896407 4.634549 3.406264 41 H 4.466927 3.730117 4.035686 2.673466 2.145541 42 H 2.752525 4.145139 6.480886 6.199322 7.341438 43 H 3.077343 4.102070 6.081194 6.113121 7.381824 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926380 13.249430 13.639013 12.769202 11.391937 33 H 11.047015 12.169969 12.157122 11.016461 9.767283 34 H 6.985959 8.266520 8.714447 7.997165 6.665078 35 H 8.114406 8.972871 8.842741 7.824999 6.828388 36 H 6.256486 7.319962 7.303556 6.217680 4.927907 37 H 2.914796 4.248421 5.283667 5.309342 4.310929 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874066 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599612 9.713048 9.737745 8.653339 7.387294 43 H 8.470754 9.682915 9.935021 9.031948 7.721435 31 32 33 34 35 31 C 0.000000 32 H 15.054164 0.000000 33 H 13.448200 4.165531 0.000000 34 H 10.112807 5.561672 6.092774 0.000000 35 H 9.972535 8.003715 6.997633 4.185576 0.000000 36 H 8.622645 6.889612 4.865454 3.979349 5.083140 37 H 6.626399 9.743006 9.761310 4.968419 7.445129 38 H 4.587857 11.772495 11.255798 6.877775 8.490699 39 H 2.672164 14.060652 13.148277 9.052573 9.897740 40 H 2.673248 13.250243 11.202948 8.612418 7.985530 41 H 4.602988 10.766407 8.885885 6.257981 6.131268 42 H 11.045250 5.193492 2.568673 4.792614 6.215880 43 H 11.294562 4.798122 3.534776 4.763695 7.283348 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605885 2.255523 0.000000 39 H 8.319478 4.703010 2.462462 0.000000 40 H 6.541015 6.331129 4.957396 4.298185 0.000000 41 H 4.124354 4.781601 4.293615 4.957498 2.485962 42 H 2.492207 7.489581 8.827418 10.680017 8.921739 43 H 3.227057 6.963879 8.499296 10.550159 9.473446 41 42 43 41 H 0.000000 42 H 6.571613 0.000000 43 H 7.097983 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256909 0.0636733 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7061862676 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000071 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2101 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2494 1721. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001643 -0.000000444 -0.000000072 2 9 -0.000000607 -0.000001950 0.000000408 3 9 -0.000001677 0.000001402 -0.000000106 4 8 0.000001040 0.000000815 -0.000000163 5 1 0.000001179 0.000000960 -0.000000249 6 7 -0.000000667 0.000002609 -0.000000331 7 7 0.000000508 0.000001682 -0.000000411 8 7 0.000000035 0.000002186 -0.000000403 9 7 0.000000233 -0.000000193 0.000000083 10 7 -0.000000133 -0.000002264 0.000000497 11 6 0.000000367 0.000002007 -0.000000306 12 6 -0.000000768 0.000002610 -0.000000471 13 6 -0.000000093 0.000002018 -0.000000339 14 6 0.000000168 0.000000995 -0.000000244 15 6 -0.000000510 0.000000340 0.000000015 16 6 -0.000000252 -0.000000544 0.000000109 17 6 -0.000000786 -0.000001342 0.000000330 18 6 -0.000001845 -0.000000859 0.000000380 19 6 -0.000002065 -0.000000221 0.000000311 20 6 -0.000001565 0.000000376 0.000000078 21 6 -0.000000079 0.000000600 -0.000000179 22 6 0.000000423 0.000000051 -0.000000117 23 6 0.000001424 -0.000000908 -0.000000087 24 6 0.000000968 -0.000000726 0.000000095 25 6 0.000000611 -0.000001104 0.000000098 26 6 0.000001227 -0.000001560 0.000000168 27 6 0.000001071 -0.000001908 0.000000215 28 6 0.000000243 -0.000001642 0.000000351 29 6 -0.000000455 -0.000001206 0.000000205 30 6 -0.000000260 -0.000000844 0.000000211 31 6 -0.000000142 -0.000002036 0.000000186 32 1 0.000000630 0.000001848 -0.000000341 33 1 -0.000001326 0.000002839 -0.000000341 34 1 0.000000500 -0.000000697 0.000000063 35 1 -0.000002202 -0.000001644 0.000000464 36 1 -0.000000579 0.000000987 -0.000000111 37 1 0.000002170 -0.000001350 0.000000013 38 1 0.000001959 -0.000001660 0.000000101 39 1 0.000001578 -0.000002225 0.000000222 40 1 -0.000001125 -0.000001094 0.000000300 41 1 -0.000000758 -0.000000547 0.000000181 42 1 -0.000000641 0.000002215 -0.000000319 43 1 0.000000561 0.000002428 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002839 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 0.000000301 RMS 0.000000051 Search for a local minimum. Step number 142 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -2.09D-11 DEPred=-4.53D-11 R= 4.62D-01 Trust test= 4.62D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-4.74614069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441037D-03 Quartic linear search produced a step of -0.32189. Iteration 1 RMS(Cart)= 0.00001783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 0.00000 -0.00000 3.29598 R2 3.24040 0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 0.00000 2.53681 R12 2.74789 0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 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2.09585 -0.00000 -0.00000 -0.00000 -0.00000 2.09585 A7 2.27655 0.00000 0.00000 0.00000 0.00000 2.27655 A8 1.95004 -0.00000 -0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 0.00000 0.00000 -0.00000 0.00000 2.00036 A10 2.15819 0.00000 0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 -0.00000 -0.00000 0.00000 0.00000 2.12463 A12 1.92560 -0.00000 -0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 0.00000 -0.00000 0.00000 0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.90267 -0.00000 -0.00000 -0.00000 -0.00000 1.90267 A18 1.95982 -0.00000 -0.00000 0.00000 -0.00000 1.95982 A19 1.87436 0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 -0.00000 -0.00000 -0.00000 1.91286 A21 1.97809 0.00000 0.00000 -0.00000 0.00000 1.97809 A22 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A23 2.00006 -0.00000 -0.00000 -0.00000 -0.00000 2.00006 A24 2.11901 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 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 0.000018 0.000004 NO Predicted change in Energy=-1.343374D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584633 5.330249 7.265215 2 9 0 -1.125404 7.963700 3.821220 3 9 0 3.877741 9.621046 3.833810 4 8 0 3.100376 5.639138 4.899508 5 1 0 3.273653 5.388919 3.970142 6 7 0 5.295547 7.402837 0.961017 7 7 0 4.412845 6.002103 2.487219 8 7 0 4.967161 7.072486 3.096487 9 7 0 2.037920 7.548853 8.475192 10 7 0 -0.336833 9.378623 15.477728 11 6 0 4.631998 6.248148 1.207796 12 6 0 5.484382 7.896132 2.171187 13 6 0 4.926709 7.188431 4.545411 14 6 0 3.519863 6.944309 5.056013 15 6 0 2.407651 8.020046 4.911265 16 6 0 1.048167 7.531993 4.566388 17 6 0 0.103998 8.391368 4.139989 18 6 0 0.340306 9.823181 4.264348 19 6 0 1.629420 10.191016 4.202205 20 6 0 2.656487 9.360465 4.347705 21 6 0 3.044783 7.597273 6.287416 22 6 0 2.261852 6.935257 7.351268 23 6 0 0.958173 5.544105 8.847039 24 6 0 1.299532 6.773122 9.341386 25 6 0 0.947519 7.316331 10.666804 26 6 0 0.338455 6.517489 11.643124 27 6 0 0.004424 7.043547 12.880774 28 6 0 0.282805 8.386624 13.160055 29 6 0 0.896275 9.193173 12.195934 30 6 0 1.224901 8.657247 10.959755 31 6 0 -0.060436 8.936584 14.444078 32 1 0 4.300981 5.570823 0.434160 33 1 0 5.970571 8.826961 2.424558 34 1 0 0.817717 6.479366 4.673707 35 1 0 -0.478003 10.458601 4.597202 36 1 0 3.667918 8.390590 6.688356 37 1 0 0.377292 4.763379 9.315541 38 1 0 0.129798 5.472098 11.442482 39 1 0 -0.465982 6.422462 13.634645 40 1 0 1.110158 10.232273 12.419934 41 1 0 1.700062 9.271605 10.204278 42 1 0 5.298556 8.173750 4.816167 43 1 0 5.571030 6.420296 4.982490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112774 0.000000 3 F 5.953471 5.270524 0.000000 4 O 2.826563 4.942015 4.194711 0.000000 5 H 3.703206 5.099351 4.277196 0.977934 0.000000 6 N 7.603250 7.051521 3.896609 4.841603 4.147138 7 N 5.592800 6.024917 3.898254 2.770100 1.967946 8 N 5.644039 6.199907 2.868038 2.964837 2.542762 9 N 2.567434 5.642533 5.405677 4.190626 5.146633 10 N 9.355572 11.768518 12.385564 11.734432 12.703459 11 C 6.842609 6.551396 4.340656 4.042956 3.195924 12 C 6.909480 6.812962 2.884604 4.268635 3.796008 13 C 4.692509 6.144393 2.743050 2.420988 2.510333 14 C 3.351250 4.913490 2.964250 1.379832 1.912845 15 C 3.667894 3.697818 2.425958 2.479664 2.925492 16 C 3.524080 2.337960 3.592673 2.811661 3.146596 17 C 4.618415 1.340128 3.980828 4.138832 4.369240 18 C 5.544365 2.408805 3.569268 5.052488 5.324825 19 C 5.745528 3.563025 2.348516 4.834206 5.081092 20 C 5.089535 4.065814 1.350353 3.788113 4.036908 21 C 2.868366 4.858689 3.287804 2.400765 3.209200 22 C 1.744156 4.999244 4.711376 2.897270 3.853170 23 C 1.714746 5.954376 7.090683 4.492335 5.400894 24 C 2.544337 6.145732 6.715000 4.925367 5.887566 25 C 3.990143 7.181790 7.783811 6.380398 7.346502 26 C 4.704103 8.088052 9.118332 7.340032 8.292389 27 C 6.080046 9.175986 10.173183 8.675131 9.634575 28 C 6.766486 9.453875 10.071058 9.150084 10.118593 29 C 6.301429 8.702564 8.888044 8.409938 9.369521 30 C 4.984772 7.547425 7.664565 7.025168 7.983361 31 C 8.200487 10.720344 11.338232 10.581244 11.550127 32 H 7.355251 6.829618 5.304814 4.624440 3.686686 33 H 7.409143 7.283457 2.645089 4.952334 4.634903 34 H 2.936757 2.589537 4.465347 2.442847 2.777715 35 H 6.137813 2.691804 4.500753 6.010276 6.337965 36 H 3.746802 5.601664 3.115522 3.330552 4.068681 37 H 2.445987 6.533583 8.117847 5.261510 6.111751 38 H 4.425633 8.115864 9.442072 7.187681 8.107196 39 H 6.779941 9.955580 11.187280 9.467583 10.414207 40 H 7.129242 9.169627 9.041827 9.034084 9.976863 41 H 4.917895 7.101922 6.741457 6.579991 7.511051 42 H 5.279825 6.503946 2.253532 3.356069 3.545600 43 H 4.721271 6.969424 3.798880 2.592532 2.714135 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624841 6.143114 0.000000 10 N 15.695933 14.237753 13.665495 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825351 15.431141 12 C 1.320421 2.198957 1.342420 7.192995 14.599601 13 C 3.609695 2.430552 1.454119 4.890622 12.329532 14 C 4.486903 2.878171 2.439435 3.775237 11.375945 15 C 4.932074 3.737498 3.277557 3.613904 11.001275 16 C 5.572757 4.240821 4.210733 4.032201 11.152829 17 C 6.167272 5.196768 5.145746 4.821190 11.389175 18 C 6.428411 5.860409 5.507995 5.077960 11.242599 19 C 5.632027 5.313720 4.699825 5.040468 11.474474 20 C 4.718750 4.221942 3.484194 4.549803 11.525523 21 C 5.785695 4.342540 3.762043 2.408835 9.953410 22 C 7.089234 5.399677 5.043877 1.299943 8.874827 23 C 9.190052 7.252023 7.174733 2.307193 7.768307 24 C 9.305658 7.567482 7.248440 1.377413 6.864475 25 C 10.635560 8.980049 8.574770 2.458903 5.389582 26 C 11.809488 10.034782 9.735396 3.740011 4.831800 27 C 13.046291 11.337759 10.970956 4.878483 3.509017 28 C 13.225429 11.689850 11.177905 5.072498 2.596077 29 C 12.197633 10.807790 10.191632 4.225051 3.510715 30 C 10.868232 9.433803 8.851383 2.839470 4.834405 31 C 14.588759 13.099156 12.550675 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584418 16.196221 33 H 2.150754 3.226493 2.129907 7.328675 14.507684 34 H 5.889637 4.234791 4.478537 4.133278 11.245690 35 H 7.476190 6.944983 6.585418 5.462171 10.934903 36 H 6.035499 4.889718 4.040664 2.560897 9.709134 37 H 10.047589 8.027833 8.066939 3.350035 7.731946 38 H 11.843726 9.940932 9.778393 4.093733 5.635768 39 H 13.956261 12.175580 11.874105 5.844505 3.486046 40 H 12.523178 11.289858 10.572956 4.860296 3.488925 41 H 10.092456 8.809189 8.125931 2.464093 5.654173 42 H 3.931476 3.305228 2.068794 4.940719 12.119331 43 H 4.148919 2.782562 2.084950 5.094651 12.401796 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065742 3.617668 1.516418 0.000000 15 C 4.669371 4.121851 2.677888 1.554085 0.000000 16 C 5.076637 5.054660 3.893785 2.587352 1.485036 17 C 5.804648 5.750650 4.986979 3.821154 2.457553 18 C 6.367260 5.878466 5.296791 4.361677 2.818460 19 C 5.790351 4.924658 4.472742 3.852775 2.412783 20 C 4.842333 3.857265 3.148130 2.661753 1.475209 21 C 5.490166 4.794194 2.596801 1.472554 1.574314 22 C 6.620571 6.175858 3.877936 2.617416 2.674255 23 C 8.505922 8.401524 6.079234 4.784841 4.870481 24 C 8.805465 8.377701 6.027459 4.829451 4.733785 25 C 10.207313 9.648564 7.302175 6.183553 5.979417 26 C 11.287299 10.867327 8.478193 7.327589 7.201192 27 C 12.581953 12.060353 9.681331 8.578756 8.381058 28 C 12.897483 12.167671 9.859696 8.845017 8.525954 29 C 11.973637 11.100837 8.876592 7.932154 7.531725 30 C 10.607204 9.795989 7.550140 6.561645 6.195898 31 C 14.298454 13.507457 11.221019 10.243216 9.889693 32 H 1.080210 3.134448 4.462126 4.884478 5.443148 33 H 3.150011 1.080287 2.876186 4.058928 4.419188 34 H 5.158947 5.481568 4.171695 2.768379 2.226661 35 H 7.438286 6.928335 6.317246 5.342630 3.791066 36 H 5.962890 4.893756 2.760789 2.185908 2.209893 37 H 9.275915 9.324071 7.023689 5.725014 5.841736 38 H 11.208071 10.977451 8.574715 7.378817 7.371394 39 H 13.433033 12.999593 10.596320 9.473765 9.322414 40 H 12.409217 11.385439 9.264942 8.416931 7.934579 41 H 9.933490 8.985741 6.839125 5.935706 5.484803 42 H 4.143982 2.665994 1.087397 2.175500 2.896550 43 H 3.893550 3.176322 1.093718 2.118319 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636792 3.726962 4.044956 3.616471 2.649924 22 C 3.095914 4.133873 4.643439 4.573460 3.880561 23 C 4.720569 5.567122 6.300263 6.604456 6.139452 24 C 4.841454 5.576966 5.999941 6.180778 5.785544 25 C 6.105056 6.668324 6.902496 7.107732 6.857846 26 C 7.184225 7.737145 8.085415 8.398135 8.165715 27 C 8.393867 8.844652 9.059911 9.373620 9.231187 28 C 8.669907 9.021839 9.011138 9.236465 9.178248 29 C 7.809773 8.134423 7.975968 8.089060 8.044938 30 C 6.494042 6.916381 6.853495 6.941223 6.801703 31 C 10.038458 10.319813 10.226121 10.455869 10.464133 32 H 5.612690 6.269235 6.959873 6.533114 5.690481 33 H 5.522177 6.127734 6.006427 4.885311 3.868627 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478941 4.381290 4.359029 3.684828 2.728057 37 H 5.538028 6.326399 7.149652 7.561301 7.141941 38 H 7.236522 7.864427 8.396538 8.771469 8.475813 39 H 9.260507 9.713391 10.000873 10.371290 10.228828 40 H 8.305031 8.541591 8.202050 8.234222 8.265111 41 H 5.936077 6.332285 6.118492 6.072494 5.934820 42 H 4.305816 5.242901 5.254463 4.231888 2.933987 43 H 4.676034 5.872254 6.281387 5.510305 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097028 4.721653 3.024833 2.507392 1.400824 27 C 7.281674 5.973538 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209428 4.268414 2.793506 29 C 6.486414 5.516681 4.953243 3.764001 2.421446 30 C 5.125063 4.130581 3.771785 2.484877 1.400292 31 C 8.829909 7.726985 6.623694 5.706799 4.231902 32 H 6.320216 7.339353 9.052713 9.475911 10.908689 33 H 4.999403 6.450241 8.783481 8.595310 9.769732 34 H 2.968770 3.076149 4.279152 4.701666 6.052650 35 H 4.842937 5.244581 6.654020 6.264955 6.981836 36 H 1.085542 2.129429 4.483872 3.906919 4.937879 37 H 4.931126 3.482383 1.080023 2.211393 2.944254 38 H 6.291917 4.839889 2.725383 2.734145 2.161374 39 H 8.227237 6.869124 5.071578 4.655328 3.406622 40 H 6.949373 6.155331 5.896405 4.634549 3.406264 41 H 4.466931 3.730120 4.035684 2.673466 2.145541 42 H 2.752524 4.145138 6.480886 6.199319 7.341433 43 H 3.077341 4.102066 6.081192 6.113113 7.381812 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926384 13.249435 13.639020 12.769211 11.391946 33 H 11.047005 12.169960 12.157116 11.016459 9.767281 34 H 6.985980 8.266541 8.714464 7.997175 6.665086 35 H 8.114430 8.972898 8.842758 7.825003 6.828385 36 H 6.256480 7.319956 7.303553 6.217680 4.927909 37 H 2.914798 4.248421 5.283665 5.309338 4.310926 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083495 42 H 8.599601 9.713037 9.737738 8.653338 7.387294 43 H 8.470733 9.682894 9.935006 9.031940 7.721430 31 32 33 34 35 31 C 0.000000 32 H 15.054172 0.000000 33 H 13.448194 4.165531 0.000000 34 H 10.112825 5.561684 6.092764 0.000000 35 H 9.972555 8.003747 6.997623 4.185577 0.000000 36 H 8.622642 6.889617 4.865450 3.979351 5.083134 37 H 6.626397 9.743009 9.761307 4.968421 7.445119 38 H 4.587857 11.772496 11.255785 6.877801 8.490730 39 H 2.672164 14.060655 13.148265 9.052599 9.897775 40 H 2.673248 13.250254 11.202949 8.612425 7.985525 41 H 4.602988 10.766418 8.885887 6.257982 6.131249 42 H 11.045243 5.193493 2.568673 4.792614 6.215877 43 H 11.294546 4.798117 3.534782 4.763698 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605876 2.255530 0.000000 39 H 8.319470 4.703012 2.462463 0.000000 40 H 6.541018 6.331125 4.957396 4.298185 0.000000 41 H 4.124360 4.781597 4.293615 4.957498 2.485962 42 H 2.492207 7.489582 8.827402 10.680003 8.921742 43 H 3.227053 6.963880 8.499270 10.550133 9.473443 41 42 43 41 H 0.000000 42 H 6.571619 0.000000 43 H 7.097987 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256900 0.0636733 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7056028872 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000036 0.000023 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2412 1998. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2488 1743. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001566 -0.000000354 -0.000000059 2 9 -0.000000550 -0.000001948 0.000000420 3 9 -0.000001718 0.000001364 -0.000000108 4 8 0.000001081 0.000000776 -0.000000305 5 1 0.000001144 0.000000982 -0.000000201 6 7 -0.000000390 0.000002501 -0.000000321 7 7 0.000000487 0.000001846 -0.000000269 8 7 0.000000065 0.000002074 -0.000000460 9 7 0.000000202 -0.000000119 -0.000000051 10 7 -0.000000222 -0.000002243 0.000000408 11 6 0.000000178 0.000002114 -0.000000381 12 6 -0.000000951 0.000002612 -0.000000393 13 6 0.000000080 0.000002009 -0.000000414 14 6 0.000000135 0.000000791 -0.000000176 15 6 -0.000000472 0.000000524 0.000000045 16 6 -0.000000153 -0.000000629 0.000000135 17 6 -0.000000989 -0.000001309 0.000000298 18 6 -0.000001831 -0.000000887 0.000000331 19 6 -0.000001916 -0.000000298 0.000000308 20 6 -0.000001589 0.000000512 0.000000040 21 6 -0.000000067 0.000000680 -0.000000167 22 6 0.000000508 -0.000000031 -0.000000066 23 6 0.000001607 -0.000001023 0.000000017 24 6 0.000000787 -0.000000772 0.000000058 25 6 0.000000619 -0.000001093 0.000000098 26 6 0.000001223 -0.000001565 0.000000158 27 6 0.000000986 -0.000002069 0.000000123 28 6 0.000000207 -0.000001672 0.000000264 29 6 -0.000000345 -0.000001139 0.000000117 30 6 -0.000000190 -0.000000871 0.000000181 31 6 -0.000000084 -0.000001954 0.000000535 32 1 0.000000566 0.000001865 -0.000000375 33 1 -0.000001323 0.000002807 -0.000000362 34 1 0.000000475 -0.000000746 0.000000085 35 1 -0.000002231 -0.000001628 0.000000487 36 1 -0.000000578 0.000000992 -0.000000107 37 1 0.000002203 -0.000001341 0.000000008 38 1 0.000001910 -0.000001633 0.000000085 39 1 0.000001516 -0.000002203 0.000000236 40 1 -0.000001106 -0.000001059 0.000000339 41 1 -0.000000722 -0.000000555 0.000000201 42 1 -0.000000638 0.000002241 -0.000000317 43 1 0.000000519 0.000002450 -0.000000442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002807 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 0.000000250 RMS 0.000000056 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= 8.19D-12 DEPred=-1.34D-11 R=-6.09D-01 Trust test=-6.09D-01 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-7.06470865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28317 0.71683 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 -0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 -0.00000 0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 0.00000 2.74789 R13 2.45654 0.00000 -0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 -0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 0.00000 -0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 0.00000 0.00000 0.00000 0.00000 2.86561 R19 2.05488 0.00000 0.00000 -0.00000 0.00000 2.05488 R20 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 -0.00000 0.00000 2.93679 R22 2.78272 -0.00000 -0.00000 0.00000 0.00000 2.78272 R23 2.80631 0.00000 -0.00000 0.00000 0.00000 2.80631 R24 2.78774 -0.00000 0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 -0.00000 -0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 0.00000 0.00000 -0.00000 -0.00000 2.54363 R27 2.04636 0.00000 0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 0.00000 -0.00000 0.00000 0.00000 2.75239 R29 2.53602 0.00000 0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 -0.00000 -0.00000 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D109 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.141642D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584633 5.330253 7.265213 2 9 0 -1.125412 7.963686 3.821221 3 9 0 3.877726 9.621048 3.833793 4 8 0 3.100381 5.639141 4.899510 5 1 0 3.273665 5.388919 3.970145 6 7 0 5.295554 7.402832 0.961018 7 7 0 4.412859 6.002100 2.487227 8 7 0 4.967165 7.072489 3.096489 9 7 0 2.037918 7.548857 8.475191 10 7 0 -0.336820 9.378617 15.477734 11 6 0 4.632013 6.248139 1.207802 12 6 0 5.484381 7.896135 2.171186 13 6 0 4.926707 7.188443 4.545413 14 6 0 3.519862 6.944315 5.056012 15 6 0 2.407645 8.020047 4.911261 16 6 0 1.048163 7.531989 4.566386 17 6 0 0.103989 8.391359 4.139988 18 6 0 0.340292 9.823174 4.264344 19 6 0 1.629405 10.191012 4.202199 20 6 0 2.656475 9.360465 4.347697 21 6 0 3.044778 7.597279 6.287413 22 6 0 2.261849 6.935262 7.351266 23 6 0 0.958175 5.544107 8.847038 24 6 0 1.299531 6.773124 9.341385 25 6 0 0.947520 7.316331 10.666804 26 6 0 0.338427 6.517498 11.643112 27 6 0 0.004398 7.043554 12.880764 28 6 0 0.282811 8.386622 13.160058 29 6 0 0.896309 9.193163 12.195948 30 6 0 1.224932 8.657238 10.959769 31 6 0 -0.060427 8.936580 14.444083 32 1 0 4.301003 5.570807 0.434170 33 1 0 5.970563 8.826969 2.424553 34 1 0 0.817717 6.479360 4.673706 35 1 0 -0.478019 10.458591 4.597199 36 1 0 3.667909 8.390599 6.688353 37 1 0 0.377298 4.763378 9.315541 38 1 0 0.129742 5.472115 11.442460 39 1 0 -0.466030 6.422475 13.634626 40 1 0 1.110216 10.232256 12.419959 41 1 0 1.700114 9.271591 10.204300 42 1 0 5.298547 8.173766 4.816165 43 1 0 5.571032 6.420316 4.982498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112767 0.000000 3 F 5.953472 5.270521 0.000000 4 O 2.826563 4.942018 4.194710 0.000000 5 H 3.703207 5.099360 4.277194 0.977934 0.000000 6 N 7.603248 7.051533 3.896608 4.841601 4.147135 7 N 5.592798 6.024932 3.898255 2.770099 1.967944 8 N 5.644039 6.199917 2.868039 2.964836 2.542760 9 N 2.567434 5.642532 5.405686 4.190625 5.146633 10 N 9.355572 11.768525 12.385577 11.734431 12.703459 11 C 6.842606 6.551412 4.340656 4.042954 3.195920 12 C 6.909479 6.812969 2.884602 4.268633 3.796005 13 C 4.692509 6.144396 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964251 1.379832 1.912844 15 C 3.667892 3.697818 2.425959 2.479664 2.925495 16 C 3.524075 2.337960 3.592671 2.811662 3.146603 17 C 4.618410 1.340128 3.980826 4.138833 4.369249 18 C 5.544361 2.408805 3.569267 5.052490 5.324833 19 C 5.745523 3.563024 2.348516 4.834205 5.081095 20 C 5.089534 4.065813 1.350353 3.788113 4.036910 21 C 2.868366 4.858687 3.287809 2.400765 3.209201 22 C 1.744156 4.999241 4.711382 2.897270 3.853170 23 C 1.714746 5.954371 7.090688 4.492334 5.400894 24 C 2.544337 6.145730 6.715007 4.925367 5.887567 25 C 3.990143 7.181790 7.783820 6.380397 7.346503 26 C 4.704103 8.088032 9.118340 7.340032 8.292390 27 C 6.080046 9.175970 10.173191 8.675132 9.634575 28 C 6.766486 9.453880 10.071070 9.150083 10.118593 29 C 6.301429 8.702587 8.888058 8.409936 9.369521 30 C 4.984773 7.547449 7.664579 7.025166 7.983360 31 C 8.200487 10.720350 11.338245 10.581242 11.550127 32 H 7.355248 6.829638 5.304814 4.624437 3.686682 33 H 7.409143 7.283461 2.645087 4.952333 4.634901 34 H 2.936753 2.589537 4.465345 2.442849 2.777722 35 H 6.137808 2.691804 4.500753 6.010278 6.337973 36 H 3.746802 5.601663 3.115532 3.330551 4.068681 37 H 2.445987 6.533579 8.117851 5.261509 6.111751 38 H 4.425633 8.115825 9.442078 7.187684 8.107198 39 H 6.779940 9.955552 11.187288 9.467585 10.414208 40 H 7.129243 9.169664 9.041843 9.034081 9.976861 41 H 4.917897 7.101965 6.741473 6.579987 7.511050 42 H 5.279826 6.503944 2.253533 3.356069 3.545598 43 H 4.721271 6.969427 3.798881 2.592535 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624841 6.143114 0.000000 10 N 15.695936 14.237752 13.665493 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825352 15.431142 12 C 1.320421 2.198957 1.342420 7.192996 14.599601 13 C 3.609695 2.430552 1.454119 4.890619 12.329526 14 C 4.486903 2.878172 2.439436 3.775237 11.375944 15 C 4.932078 3.737504 3.277561 3.613905 11.001279 16 C 5.572763 4.240831 4.210739 4.032202 11.152835 17 C 6.167283 5.196782 5.145755 4.821190 11.389182 18 C 6.428425 5.860423 5.508004 5.077960 11.242607 19 C 5.632038 5.313730 4.699832 5.040469 11.474481 20 C 4.718756 4.221948 3.484199 4.549807 11.525531 21 C 5.785696 4.342541 3.762044 2.408835 9.953410 22 C 7.089235 5.399677 5.043877 1.299943 8.874827 23 C 9.190051 7.252021 7.174732 2.307193 7.768308 24 C 9.305658 7.567481 7.248440 1.377413 6.864475 25 C 10.635561 8.980048 8.574770 2.458903 5.389582 26 C 11.809490 10.034783 9.735399 3.740013 4.831800 27 C 13.046293 11.337759 10.970959 4.878484 3.509017 28 C 13.225431 11.689849 11.177905 5.072498 2.596077 29 C 12.197635 10.807788 10.191628 4.225050 3.510715 30 C 10.868234 9.433801 8.851379 2.839468 4.834405 31 C 14.588761 13.099155 12.550673 6.477383 1.157680 32 H 2.150120 2.100849 3.128380 8.584419 16.196222 33 H 2.150754 3.226493 2.129907 7.328676 14.507685 34 H 5.889641 4.234798 4.478542 4.133280 11.245695 35 H 7.476203 6.944997 6.585427 5.462171 10.934913 36 H 6.035502 4.889718 4.040664 2.560897 9.709132 37 H 10.047587 8.027830 8.066938 3.350035 7.731948 38 H 11.843729 9.940935 9.778400 4.093737 5.635768 39 H 13.956263 12.175581 11.874109 5.844507 3.486047 40 H 12.523179 11.289856 10.572950 4.860294 3.488925 41 H 10.092457 8.809187 8.125924 2.464090 5.654172 42 H 3.931476 3.305228 2.068794 4.940717 12.119327 43 H 4.148919 2.782562 2.084950 5.094644 12.401783 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065742 3.617668 1.516418 0.000000 15 C 4.669377 4.121853 2.677888 1.554085 0.000000 16 C 5.076647 5.054664 3.893786 2.587352 1.485037 17 C 5.804663 5.750656 4.986981 3.821155 2.457553 18 C 6.367276 5.878473 5.296792 4.361678 2.818460 19 C 5.790364 4.924664 4.472741 3.852774 2.412782 20 C 4.842341 3.857268 3.148130 2.661753 1.475208 21 C 5.490168 4.794195 2.596800 1.472554 1.574314 22 C 6.620571 6.175858 3.877935 2.617416 2.674255 23 C 8.505920 8.401523 6.079233 4.784841 4.870481 24 C 8.805465 8.377701 6.027457 4.829451 4.733786 25 C 10.207313 9.648565 7.302172 6.183553 5.979419 26 C 11.287299 10.867330 8.478197 7.327591 7.201190 27 C 12.581953 12.060356 9.681333 8.578757 8.381057 28 C 12.897484 12.167672 9.859692 8.845016 8.525958 29 C 11.973638 11.100835 8.876581 7.932152 7.531733 30 C 10.607205 9.795987 7.550129 6.561642 6.195907 31 C 14.298456 13.507458 11.221014 10.243215 9.889697 32 H 1.080210 3.134448 4.462126 4.884478 5.443154 33 H 3.150011 1.080287 2.876186 4.058929 4.419188 34 H 5.158954 5.481570 4.171697 2.768380 2.226661 35 H 7.438303 6.928343 6.317247 5.342630 3.791067 36 H 5.962891 4.893758 2.760787 2.185908 2.209894 37 H 9.275912 9.324070 7.023688 5.725013 5.841736 38 H 11.208072 10.977457 8.574726 7.378821 7.371388 39 H 13.433033 12.999597 10.596326 9.473767 9.322410 40 H 12.409218 11.385435 9.264927 8.416927 7.934591 41 H 9.933492 8.985737 6.839108 5.935702 5.484817 42 H 4.143982 2.665994 1.087397 2.175500 2.896547 43 H 3.893550 3.176323 1.093718 2.118319 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726960 4.044955 3.616469 2.649924 22 C 3.095912 4.133870 4.643437 4.573458 3.880563 23 C 4.720567 5.567117 6.300260 6.604454 6.139453 24 C 4.841454 5.576964 5.999940 6.180777 5.785546 25 C 6.105058 6.668324 6.902497 7.107733 6.857851 26 C 7.184216 7.737130 8.085401 8.398126 8.165714 27 C 8.393861 8.844640 9.059901 9.373614 9.231188 28 C 8.669912 9.021844 9.011144 9.236471 9.178255 29 C 7.809787 8.134442 7.975990 8.089077 8.044950 30 C 6.494057 6.916401 6.853517 6.941240 6.801715 31 C 10.038463 10.319819 10.226128 10.455875 10.464141 32 H 5.612701 6.269252 6.959892 6.533129 5.690489 33 H 5.522178 6.127737 6.006431 4.885314 3.868628 34 H 1.082889 2.109503 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330644 36 H 3.478941 4.381289 4.359028 3.684827 2.728060 37 H 5.538026 6.326396 7.149649 7.561299 7.141941 38 H 7.236503 7.864397 8.396511 8.771452 8.475807 39 H 9.260495 9.713371 10.000854 10.371278 10.228826 40 H 8.305053 8.541622 8.202084 8.234248 8.265129 41 H 5.936103 6.332321 6.118532 6.072524 5.934839 42 H 4.305814 5.242899 5.254460 4.231884 2.933984 43 H 4.676036 5.872256 6.281388 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863794 3.586847 2.540165 1.475032 0.000000 26 C 6.097030 4.721655 3.024832 2.507392 1.400824 27 C 7.281676 5.973539 4.407831 3.778585 2.421881 28 C 7.448811 6.305958 5.209429 4.268414 2.793506 29 C 6.486413 5.516681 4.953245 3.764001 2.421446 30 C 5.125062 4.130580 3.771787 2.484877 1.400292 31 C 8.829909 7.726985 6.623695 5.706799 4.231903 32 H 6.320217 7.339352 9.052710 9.475910 10.908689 33 H 4.999404 6.450241 8.783481 8.595311 9.769733 34 H 2.968770 3.076149 4.279151 4.701667 6.052652 35 H 4.842936 5.244580 6.654017 6.264954 6.981838 36 H 1.085542 2.129428 4.483871 3.906919 4.937878 37 H 4.931126 3.482383 1.080023 2.211394 2.944254 38 H 6.291921 4.839892 2.725380 2.734145 2.161374 39 H 8.227240 6.869126 5.071576 4.655328 3.406622 40 H 6.949371 6.155329 5.896407 4.634549 3.406264 41 H 4.466927 3.730118 4.035687 2.673466 2.145541 42 H 2.752523 4.145137 6.480886 6.199318 7.341431 43 H 3.077337 4.102063 6.081189 6.113107 7.381804 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926383 13.249434 13.639022 12.769214 11.391948 33 H 11.047011 12.169965 12.157117 11.016456 9.767278 34 H 6.985971 8.266535 8.714468 7.997189 6.665100 35 H 8.114413 8.972885 8.842765 7.825029 6.828412 36 H 6.256484 7.319959 7.303552 6.217675 4.927902 37 H 2.914796 4.248420 5.283667 5.309342 4.310930 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599606 9.713041 9.737735 8.653327 7.387283 43 H 8.470736 9.682894 9.934995 9.031919 7.721409 31 32 33 34 35 31 C 0.000000 32 H 15.054174 0.000000 33 H 13.448195 4.165531 0.000000 34 H 10.112830 5.561691 6.092764 0.000000 35 H 9.972564 8.003767 6.997628 4.185578 0.000000 36 H 8.622640 6.889618 4.865452 3.979351 5.083133 37 H 6.626399 9.743005 9.761306 4.968420 7.445117 38 H 4.587856 11.772493 11.255794 6.877782 8.490696 39 H 2.672164 14.060653 13.148272 9.052587 9.897751 40 H 2.673248 13.250259 11.202943 8.612445 7.985568 41 H 4.602988 10.766422 8.885881 6.258006 6.131298 42 H 11.045239 5.193493 2.568674 4.792613 6.215874 43 H 11.294534 4.798117 3.534783 4.763700 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605885 2.255521 0.000000 39 H 8.319475 4.703009 2.462462 0.000000 40 H 6.541009 6.331130 4.957396 4.298186 0.000000 41 H 4.124347 4.781602 4.293615 4.957498 2.485961 42 H 2.492205 7.489581 8.827415 10.680011 8.921725 43 H 3.227047 6.963876 8.499284 10.550139 9.473414 41 42 43 41 H 0.000000 42 H 6.571601 0.000000 43 H 7.097956 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256896 0.0636733 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7053136455 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000013 -0.000013 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3142 2951. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1786 1278. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001527 -0.000000449 -0.000000108 2 9 -0.000000656 -0.000002028 0.000000393 3 9 -0.000001778 0.000001353 -0.000000028 4 8 0.000001104 0.000000737 -0.000000307 5 1 0.000001107 0.000000926 -0.000000265 6 7 -0.000000620 0.000002540 -0.000000415 7 7 0.000000625 0.000001843 -0.000000417 8 7 -0.000000184 0.000002221 -0.000000289 9 7 0.000000213 -0.000000264 0.000000011 10 7 -0.000000243 -0.000002276 0.000000379 11 6 0.000000261 0.000001977 -0.000000357 12 6 -0.000000691 0.000002414 -0.000000335 13 6 -0.000000047 0.000001978 -0.000000345 14 6 0.000000213 0.000001179 -0.000000192 15 6 -0.000000524 0.000000182 -0.000000042 16 6 -0.000000277 -0.000000535 0.000000116 17 6 -0.000000792 -0.000001177 0.000000312 18 6 -0.000001845 -0.000001162 0.000000363 19 6 -0.000002018 -0.000000009 0.000000171 20 6 -0.000001387 0.000000485 0.000000091 21 6 -0.000000074 0.000000606 -0.000000032 22 6 0.000000494 0.000000078 -0.000000012 23 6 0.000001665 -0.000000887 -0.000000015 24 6 0.000000789 -0.000000700 0.000000049 25 6 0.000000624 -0.000001028 0.000000126 26 6 0.000001330 -0.000001517 0.000000041 27 6 0.000001058 -0.000001772 0.000000278 28 6 0.000000167 -0.000001782 0.000000191 29 6 -0.000000483 -0.000001194 0.000000292 30 6 -0.000000283 -0.000001035 0.000000135 31 6 0.000000020 -0.000001945 0.000000471 32 1 0.000000599 0.000001894 -0.000000415 33 1 -0.000001377 0.000002875 -0.000000351 34 1 0.000000489 -0.000000765 0.000000074 35 1 -0.000002181 -0.000001594 0.000000530 36 1 -0.000000553 0.000001056 -0.000000120 37 1 0.000002155 -0.000001377 0.000000026 38 1 0.000001954 -0.000001702 0.000000094 39 1 0.000001567 -0.000002226 0.000000235 40 1 -0.000001148 -0.000001077 0.000000308 41 1 -0.000000748 -0.000000523 0.000000150 42 1 -0.000000631 0.000002277 -0.000000314 43 1 0.000000578 0.000002399 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002875 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 0.000000098 RMS 0.000000028 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= 4.55D-13 DEPred=-2.14D-11 R=-2.12D-02 Trust test=-2.12D-02 RLast= 6.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.16429345D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75850 0.24150 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 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-0.00131 D109 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.277504D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584636 5.330251 7.265214 2 9 0 -1.125410 7.963690 3.821223 3 9 0 3.877730 9.621047 3.833798 4 8 0 3.100380 5.639140 4.899509 5 1 0 3.273661 5.388920 3.970144 6 7 0 5.295550 7.402834 0.961017 7 7 0 4.412853 6.002101 2.487224 8 7 0 4.967163 7.072488 3.096487 9 7 0 2.037919 7.548856 8.475191 10 7 0 -0.336828 9.378620 15.477730 11 6 0 4.632007 6.248142 1.207800 12 6 0 5.484381 7.896134 2.171185 13 6 0 4.926708 7.188439 4.545411 14 6 0 3.519863 6.944313 5.056012 15 6 0 2.407648 8.020047 4.911263 16 6 0 1.048164 7.531990 4.566388 17 6 0 0.103992 8.391362 4.139991 18 6 0 0.340296 9.823176 4.264347 19 6 0 1.629410 10.191013 4.202201 20 6 0 2.656479 9.360465 4.347700 21 6 0 3.044781 7.597277 6.287414 22 6 0 2.261852 6.935260 7.351267 23 6 0 0.958177 5.544105 8.847039 24 6 0 1.299533 6.773123 9.341386 25 6 0 0.947520 7.316331 10.666804 26 6 0 0.338435 6.517496 11.643115 27 6 0 0.004404 7.043552 12.880766 28 6 0 0.282808 8.386623 13.160057 29 6 0 0.896299 9.193166 12.195943 30 6 0 1.224924 8.657240 10.959764 31 6 0 -0.060432 8.936583 14.444080 32 1 0 4.300993 5.570813 0.434166 33 1 0 5.970566 8.826966 2.424554 34 1 0 0.817718 6.479362 4.673707 35 1 0 -0.478013 10.458594 4.597202 36 1 0 3.667913 8.390596 6.688354 37 1 0 0.377300 4.763377 9.315542 38 1 0 0.129758 5.472110 11.442466 39 1 0 -0.466018 6.422472 13.634631 40 1 0 1.110199 10.232261 12.419951 41 1 0 1.700100 9.271594 10.204293 42 1 0 5.298550 8.173761 4.816165 43 1 0 5.571032 6.420310 4.982495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112771 0.000000 3 F 5.953472 5.270522 0.000000 4 O 2.826563 4.942017 4.194710 0.000000 5 H 3.703206 5.099357 4.277194 0.977934 0.000000 6 N 7.603249 7.051530 3.896609 4.841602 4.147136 7 N 5.592798 6.024927 3.898254 2.770099 1.967944 8 N 5.644038 6.199914 2.868038 2.964836 2.542761 9 N 2.567434 5.642531 5.405683 4.190626 5.146633 10 N 9.355572 11.768519 12.385573 11.734431 12.703459 11 C 6.842607 6.551407 4.340656 4.042954 3.195921 12 C 6.909479 6.812967 2.884602 4.268634 3.796006 13 C 4.692509 6.144395 2.743050 2.420989 2.510333 14 C 3.351249 4.913491 2.964251 1.379832 1.912845 15 C 3.667893 3.697818 2.425959 2.479664 2.925494 16 C 3.524077 2.337960 3.592672 2.811662 3.146600 17 C 4.618412 1.340128 3.980827 4.138833 4.369246 18 C 5.544363 2.408805 3.569267 5.052490 5.324830 19 C 5.745526 3.563025 2.348516 4.834205 5.081094 20 C 5.089535 4.065813 1.350353 3.788113 4.036909 21 C 2.868366 4.858687 3.287808 2.400765 3.209201 22 C 1.744156 4.999241 4.711380 2.897270 3.853170 23 C 1.714746 5.954372 7.090686 4.492334 5.400894 24 C 2.544337 6.145729 6.715005 4.925367 5.887566 25 C 3.990143 7.181788 7.783817 6.380397 7.346502 26 C 4.704103 8.088035 9.118337 7.340032 8.292389 27 C 6.080046 9.175971 10.173189 8.675132 9.634575 28 C 6.766486 9.453875 10.071066 9.150084 10.118593 29 C 6.301429 8.702577 8.888053 8.409937 9.369521 30 C 4.984772 7.547440 7.664574 7.025167 7.983360 31 C 8.200487 10.720344 11.338241 10.581243 11.550127 32 H 7.355249 6.829632 5.304813 4.624438 3.686683 33 H 7.409142 7.283460 2.645088 4.952333 4.634901 34 H 2.936755 2.589537 4.465345 2.442848 2.777719 35 H 6.137811 2.691804 4.500753 6.010277 6.337970 36 H 3.746802 5.601663 3.115529 3.330552 4.068681 37 H 2.445987 6.533581 8.117850 5.261509 6.111750 38 H 4.425633 8.115834 9.442076 7.187683 8.107197 39 H 6.779940 9.955557 11.187285 9.467585 10.414208 40 H 7.129243 9.169650 9.041838 9.034082 9.976862 41 H 4.917896 7.101950 6.741468 6.579988 7.511050 42 H 5.279825 6.503945 2.253533 3.356069 3.545599 43 H 4.721270 6.969426 3.798880 2.592534 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624841 6.143114 0.000000 10 N 15.695935 14.237753 13.665494 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825352 15.431142 12 C 1.320421 2.198957 1.342420 7.192996 14.599602 13 C 3.609695 2.430552 1.454119 4.890620 12.329529 14 C 4.486903 2.878171 2.439436 3.775237 11.375945 15 C 4.932077 3.737502 3.277560 3.613905 11.001277 16 C 5.572762 4.240827 4.210737 4.032201 11.152831 17 C 6.167280 5.196777 5.145752 4.821188 11.389176 18 C 6.428421 5.860418 5.508001 5.077959 11.242601 19 C 5.632034 5.313726 4.699830 5.040468 11.474477 20 C 4.718754 4.221946 3.484197 4.549805 11.525528 21 C 5.785696 4.342540 3.762043 2.408835 9.953410 22 C 7.089235 5.399677 5.043876 1.299943 8.874827 23 C 9.190051 7.252021 7.174732 2.307193 7.768308 24 C 9.305658 7.567481 7.248440 1.377413 6.864475 25 C 10.635561 8.980048 8.574770 2.458903 5.389583 26 C 11.809489 10.034783 9.735399 3.740012 4.831800 27 C 13.046292 11.337759 10.970958 4.878484 3.509017 28 C 13.225430 11.689850 11.177905 5.072498 2.596077 29 C 12.197634 10.807788 10.191629 4.225050 3.510715 30 C 10.868233 9.433801 8.851380 2.839469 4.834405 31 C 14.588761 13.099156 12.550674 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584418 16.196222 33 H 2.150754 3.226493 2.129907 7.328676 14.507686 34 H 5.889640 4.234795 4.478540 4.133278 11.245691 35 H 7.476199 6.944992 6.585424 5.462170 10.934906 36 H 6.035501 4.889718 4.040664 2.560897 9.709133 37 H 10.047588 8.027831 8.066938 3.350035 7.731947 38 H 11.843728 9.940934 9.778398 4.093736 5.635768 39 H 13.956263 12.175581 11.874108 5.844506 3.486047 40 H 12.523179 11.289856 10.572952 4.860294 3.488925 41 H 10.092457 8.809187 8.125926 2.464091 5.654173 42 H 3.931476 3.305228 2.068794 4.940718 12.119330 43 H 4.148919 2.782562 2.084950 5.094647 12.401789 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065742 3.617668 1.516418 0.000000 15 C 4.669375 4.121852 2.677888 1.554085 0.000000 16 C 5.076644 5.054663 3.893786 2.587352 1.485036 17 C 5.804658 5.750655 4.986981 3.821154 2.457553 18 C 6.367270 5.878471 5.296792 4.361678 2.818460 19 C 5.790360 4.924662 4.472741 3.852774 2.412782 20 C 4.842338 3.857267 3.148130 2.661753 1.475209 21 C 5.490167 4.794195 2.596800 1.472554 1.574314 22 C 6.620571 6.175858 3.877935 2.617416 2.674255 23 C 8.505920 8.401523 6.079233 4.784841 4.870481 24 C 8.805465 8.377701 6.027458 4.829451 4.733785 25 C 10.207313 9.648565 7.302173 6.183553 5.979418 26 C 11.287299 10.867330 8.478196 7.327590 7.201190 27 C 12.581953 12.060355 9.681333 8.578757 8.381056 28 C 12.897484 12.167672 9.859694 8.845017 8.525956 29 C 11.973637 11.100836 8.876585 7.932153 7.531730 30 C 10.607205 9.795988 7.550133 6.561643 6.195904 31 C 14.298455 13.507459 11.221017 10.243216 9.889695 32 H 1.080210 3.134448 4.462126 4.884478 5.443152 33 H 3.150011 1.080287 2.876186 4.058929 4.419188 34 H 5.158952 5.481570 4.171696 2.768380 2.226661 35 H 7.438297 6.928341 6.317247 5.342630 3.791067 36 H 5.962891 4.893758 2.760788 2.185908 2.209894 37 H 9.275912 9.324070 7.023688 5.725013 5.841737 38 H 11.208072 10.977456 8.574723 7.378820 7.371389 39 H 13.433033 12.999596 10.596325 9.473767 9.322411 40 H 12.409218 11.385436 9.264932 8.416928 7.934587 41 H 9.933491 8.985738 6.839113 5.935703 5.484812 42 H 4.143982 2.665994 1.087397 2.175500 2.896548 43 H 3.893550 3.176323 1.093718 2.118319 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726961 4.044955 3.616470 2.649924 22 C 3.095913 4.133871 4.643437 4.573459 3.880562 23 C 4.720568 5.567119 6.300261 6.604455 6.139453 24 C 4.841453 5.576964 5.999940 6.180777 5.785545 25 C 6.105056 6.668322 6.902495 7.107732 6.857849 26 C 7.184217 7.737132 8.085403 8.398127 8.165714 27 C 8.393861 8.844641 9.059902 9.373614 9.231187 28 C 8.669908 9.021840 9.011140 9.236468 9.178252 29 C 7.809781 8.134434 7.975981 8.089071 8.044945 30 C 6.494051 6.916393 6.853509 6.941234 6.801711 31 C 10.038460 10.319814 10.226123 10.455871 10.464138 32 H 5.612697 6.269246 6.959885 6.533123 5.690486 33 H 5.522178 6.127737 6.006430 4.885313 3.868628 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381289 4.359028 3.684827 2.728059 37 H 5.538027 6.326398 7.149651 7.561301 7.141941 38 H 7.236507 7.864404 8.396517 8.771456 8.475809 39 H 9.260497 9.713374 10.000857 10.371280 10.228825 40 H 8.305045 8.541610 8.202072 8.234239 8.265123 41 H 5.936094 6.332309 6.118518 6.072514 5.934833 42 H 4.305815 5.242900 5.254460 4.231885 2.933985 43 H 4.676035 5.872255 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097030 4.721654 3.024832 2.507392 1.400824 27 C 7.281675 5.973538 4.407831 3.778585 2.421881 28 C 7.448811 6.305958 5.209429 4.268414 2.793507 29 C 6.486413 5.516681 4.953245 3.764001 2.421446 30 C 5.125062 4.130580 3.771786 2.484877 1.400292 31 C 8.829909 7.726985 6.623695 5.706799 4.231903 32 H 6.320216 7.339352 9.052710 9.475910 10.908688 33 H 4.999404 6.450241 8.783481 8.595311 9.769733 34 H 2.968770 3.076149 4.279151 4.701666 6.052650 35 H 4.842936 5.244580 6.654018 6.264954 6.981835 36 H 1.085542 2.129429 4.483871 3.906919 4.937878 37 H 4.931126 3.482383 1.080023 2.211394 2.944254 38 H 6.291920 4.839891 2.725381 2.734145 2.161374 39 H 8.227239 6.869126 5.071577 4.655328 3.406622 40 H 6.949371 6.155330 5.896407 4.634549 3.406265 41 H 4.466928 3.730118 4.035686 2.673466 2.145541 42 H 2.752523 4.145138 6.480886 6.199318 7.341432 43 H 3.077338 4.102064 6.081190 6.113110 7.381807 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926383 13.249434 13.639021 12.769212 11.391947 33 H 11.047009 12.169964 12.157118 11.016457 9.767279 34 H 6.985972 8.266535 8.714465 7.997183 6.665094 35 H 8.114415 8.972886 8.842759 7.825018 6.828402 36 H 6.256483 7.319958 7.303553 6.217677 4.927904 37 H 2.914796 4.248420 5.283666 5.309341 4.310929 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599605 9.713040 9.737737 8.653331 7.387287 43 H 8.470736 9.682896 9.935000 9.031927 7.721416 31 32 33 34 35 31 C 0.000000 32 H 15.054173 0.000000 33 H 13.448195 4.165531 0.000000 34 H 10.112827 5.561689 6.092764 0.000000 35 H 9.972557 8.003760 6.997627 4.185577 0.000000 36 H 8.622641 6.889618 4.865452 3.979351 5.083133 37 H 6.626398 9.743006 9.761306 4.968420 7.445119 38 H 4.587857 11.772494 11.255791 6.877786 8.490704 39 H 2.672164 14.060653 13.148271 9.052588 9.897754 40 H 2.673248 13.250257 11.202945 8.612438 7.985553 41 H 4.602988 10.766420 8.885883 6.257998 6.131282 42 H 11.045241 5.193493 2.568674 4.792613 6.215875 43 H 11.294539 4.798118 3.534782 4.763699 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605883 2.255523 0.000000 39 H 8.319474 4.703010 2.462462 0.000000 40 H 6.541012 6.331128 4.957396 4.298186 0.000000 41 H 4.124351 4.781600 4.293615 4.957498 2.485962 42 H 2.492206 7.489581 8.827412 10.680009 8.921731 43 H 3.227049 6.963877 8.499281 10.550139 9.473424 41 42 43 41 H 0.000000 42 H 6.571606 0.000000 43 H 7.097966 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256898 0.0636733 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7054401049 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000001 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 213. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2101 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3330 363. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001545 -0.000000476 -0.000000137 2 9 -0.000000644 -0.000001998 0.000000395 3 9 -0.000001762 0.000001357 -0.000000052 4 8 0.000001067 0.000000780 -0.000000202 5 1 0.000001160 0.000000923 -0.000000317 6 7 -0.000000597 0.000002480 -0.000000285 7 7 0.000000552 0.000001733 -0.000000390 8 7 -0.000000092 0.000002203 -0.000000337 9 7 0.000000126 -0.000000270 0.000000121 10 7 -0.000000177 -0.000002256 0.000000462 11 6 0.000000294 0.000002071 -0.000000428 12 6 -0.000000761 0.000002576 -0.000000446 13 6 -0.000000038 0.000002004 -0.000000318 14 6 0.000000198 0.000001094 -0.000000228 15 6 -0.000000562 0.000000287 0.000000001 16 6 -0.000000233 -0.000000548 0.000000127 17 6 -0.000000772 -0.000001250 0.000000323 18 6 -0.000001849 -0.000001040 0.000000358 19 6 -0.000002041 -0.000000159 0.000000235 20 6 -0.000001408 0.000000466 0.000000060 21 6 -0.000000060 0.000000641 -0.000000141 22 6 0.000000479 0.000000068 -0.000000029 23 6 0.000001590 -0.000000849 0.000000053 24 6 0.000000878 -0.000000667 0.000000059 25 6 0.000000627 -0.000001067 0.000000084 26 6 0.000001290 -0.000001486 0.000000039 27 6 0.000001021 -0.000001917 0.000000201 28 6 0.000000200 -0.000001680 0.000000275 29 6 -0.000000400 -0.000001191 0.000000197 30 6 -0.000000252 -0.000001024 0.000000161 31 6 -0.000000072 -0.000001995 0.000000345 32 1 0.000000629 0.000001865 -0.000000366 33 1 -0.000001369 0.000002855 -0.000000353 34 1 0.000000486 -0.000000743 0.000000079 35 1 -0.000002199 -0.000001593 0.000000503 36 1 -0.000000557 0.000001021 -0.000000113 37 1 0.000002170 -0.000001369 0.000000002 38 1 0.000001911 -0.000001667 0.000000098 39 1 0.000001533 -0.000002220 0.000000234 40 1 -0.000001107 -0.000001079 0.000000330 41 1 -0.000000738 -0.000000542 0.000000208 42 1 -0.000000631 0.000002249 -0.000000330 43 1 0.000000568 0.000002412 -0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002855 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 0.000000184 RMS 0.000000047 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= 1.64D-11 DEPred=-2.28D-12 R=-7.19D+00 Trust test=-7.19D+00 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-5.51090633D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441038D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05488 0.00000 0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 0.00000 0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 -0.00000 0.00000 0.00000 0.00000 2.93680 R22 2.78272 -0.00000 0.00000 0.00000 0.00000 2.78272 R23 2.80631 -0.00000 0.00000 0.00000 0.00000 2.80631 R24 2.78774 -0.00000 0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 0.00000 0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 -0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 0.00000 0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 0.00000 0.00000 -0.00000 -0.00000 2.51117 R32 2.79208 0.00000 0.00000 0.00000 0.00000 2.79208 R33 2.05138 0.00000 0.00000 -0.00000 -0.00000 2.05138 R34 2.58512 -0.00000 0.00000 0.00000 0.00000 2.58512 R35 2.04095 0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 -0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61855 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 -0.00000 -0.00000 2.71818 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 -0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 0.00000 0.00000 0.00000 0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 -0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 0.00000 0.00000 -0.00000 -0.00000 2.09585 A7 2.27655 0.00000 0.00000 0.00000 0.00000 2.27656 A8 1.95004 0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 -0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A18 1.95982 -0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 0.00000 0.00000 -0.00000 -0.00000 1.87436 A20 1.91286 0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97809 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 -0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 -0.00000 0.00000 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0.00000 0.00000 -0.00597 D96 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D99 3.12777 -0.00000 0.00000 0.00001 0.00001 3.12777 D100 -0.00893 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13537 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.721591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584636 5.330258 7.265212 2 9 0 -1.125423 7.963656 3.821216 3 9 0 3.877699 9.621052 3.833768 4 8 0 3.100390 5.639148 4.899513 5 1 0 3.273685 5.388921 3.970153 6 7 0 5.295566 7.402823 0.961022 7 7 0 4.412884 6.002094 2.487240 8 7 0 4.967172 7.072498 3.096494 9 7 0 2.037910 7.548865 8.475189 10 7 0 -0.336791 9.378606 15.477748 11 6 0 4.632041 6.248123 1.207814 12 6 0 5.484378 7.896143 2.171185 13 6 0 4.926704 7.188466 4.545417 14 6 0 3.519859 6.944326 5.056011 15 6 0 2.407634 8.020050 4.911255 16 6 0 1.048155 7.531979 4.566382 17 6 0 0.103975 8.391340 4.139981 18 6 0 0.340266 9.823158 4.264328 19 6 0 1.629377 10.191003 4.202181 20 6 0 2.656454 9.360465 4.347682 21 6 0 3.044768 7.597292 6.287409 22 6 0 2.261844 6.935271 7.351263 23 6 0 0.958179 5.544109 8.847038 24 6 0 1.299529 6.773129 9.341384 25 6 0 0.947520 7.316333 10.666804 26 6 0 0.338370 6.517515 11.643090 27 6 0 0.004349 7.043568 12.880745 28 6 0 0.282824 8.386617 13.160066 29 6 0 0.896377 9.193143 12.195978 30 6 0 1.224993 8.657222 10.959795 31 6 0 -0.060406 8.936572 14.444094 32 1 0 4.301045 5.570777 0.434188 33 1 0 5.970546 8.826986 2.424545 34 1 0 0.817717 6.479350 4.673707 35 1 0 -0.478050 10.458571 4.597179 36 1 0 3.667894 8.390616 6.688349 37 1 0 0.377313 4.763374 9.315543 38 1 0 0.129631 5.472147 11.442417 39 1 0 -0.466124 6.422500 13.634589 40 1 0 1.110332 10.232222 12.420008 41 1 0 1.700216 9.271563 10.204343 42 1 0 5.298530 8.173796 4.816161 43 1 0 5.571035 6.420351 4.982514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112760 0.000000 3 F 5.953475 5.270517 0.000000 4 O 2.826562 4.942020 4.194709 0.000000 5 H 3.703207 5.099372 4.277191 0.977934 0.000000 6 N 7.603245 7.051549 3.896608 4.841597 4.147128 7 N 5.592796 6.024954 3.898259 2.770096 1.967939 8 N 5.644037 6.199928 2.868040 2.964835 2.542756 9 N 2.567434 5.642534 5.405698 4.190625 5.146635 10 N 9.355573 11.768550 12.385596 11.734429 12.703459 11 C 6.842603 6.551436 4.340658 4.042950 3.195915 12 C 6.909477 6.812975 2.884599 4.268630 3.795999 13 C 4.692509 6.144398 2.743052 2.420990 2.510330 14 C 3.351248 4.913491 2.964253 1.379831 1.912844 15 C 3.667890 3.697818 2.425960 2.479665 2.925501 16 C 3.524070 2.337961 3.592669 2.811664 3.146613 17 C 4.618403 1.340128 3.980823 4.138835 4.369259 18 C 5.544358 2.408805 3.569266 5.052493 5.324842 19 C 5.745520 3.563023 2.348516 4.834204 5.081100 20 C 5.089533 4.065813 1.350353 3.788113 4.036913 21 C 2.868366 4.858685 3.287816 2.400765 3.209202 22 C 1.744156 4.999239 4.711389 2.897270 3.853171 23 C 1.714746 5.954368 7.090694 4.492333 5.400895 24 C 2.544337 6.145731 6.715018 4.925366 5.887568 25 C 3.990143 7.181797 7.783834 6.380396 7.346503 26 C 4.704102 8.087999 9.118350 7.340035 8.292392 27 C 6.080045 9.175948 10.173204 8.675133 9.634577 28 C 6.766487 9.453898 10.071087 9.150082 10.118594 29 C 6.301431 8.702641 8.888079 8.409932 9.369520 30 C 4.984774 7.547503 7.664599 7.025162 7.983360 31 C 8.200488 10.720371 11.338263 10.581241 11.550127 32 H 7.355244 6.829669 5.304817 4.624432 3.686676 33 H 7.409141 7.283461 2.645082 4.952330 4.634895 34 H 2.936746 2.589537 4.465342 2.442851 2.777733 35 H 6.137807 2.691804 4.500754 6.010281 6.337983 36 H 3.746802 5.601663 3.115545 3.330551 4.068681 37 H 2.445985 6.533579 8.117857 5.261506 6.111750 38 H 4.425632 8.115756 9.442086 7.187690 8.107203 39 H 6.779939 9.955508 11.187298 9.467588 10.414211 40 H 7.129245 9.169745 9.041868 9.034075 9.976859 41 H 4.917899 7.102054 6.741499 6.579981 7.511048 42 H 5.279826 6.503941 2.253533 3.356070 3.545596 43 H 4.721270 6.969431 3.798881 2.592538 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191237 6.624842 6.143115 0.000000 10 N 15.695939 14.237751 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431145 12 C 1.320420 2.198957 1.342420 7.192997 14.599601 13 C 3.609695 2.430551 1.454119 4.890616 12.329516 14 C 4.486903 2.878173 2.439437 3.775237 11.375942 15 C 4.932085 3.737516 3.277568 3.613908 11.001287 16 C 5.572774 4.240847 4.210747 4.032204 11.152848 17 C 6.167298 5.196802 5.145765 4.821192 11.389202 18 C 6.428441 5.860444 5.508015 5.077967 11.242634 19 C 5.632052 5.313746 4.699840 5.040474 11.474502 20 C 4.718765 4.221961 3.484205 4.549814 11.525546 21 C 5.785699 4.342543 3.762045 2.408836 9.953410 22 C 7.089236 5.399678 5.043877 1.299943 8.874827 23 C 9.190049 7.252018 7.174730 2.307193 7.768309 24 C 9.305660 7.567481 7.248440 1.377413 6.864475 25 C 10.635563 8.980047 8.574769 2.458902 5.389583 26 C 11.809494 10.034785 9.735405 3.740016 4.831800 27 C 13.046297 11.337760 10.970963 4.878486 3.509018 28 C 13.225434 11.689849 11.177903 5.072498 2.596077 29 C 12.197637 10.807785 10.191620 4.225047 3.510715 30 C 10.868236 9.433798 8.851370 2.839464 4.834404 31 C 14.588765 13.099154 12.550671 6.477383 1.157681 32 H 2.150120 2.100848 3.128380 8.584422 16.196227 33 H 2.150753 3.226493 2.129907 7.328677 14.507684 34 H 5.889649 4.234813 4.478549 4.133279 11.245705 35 H 7.476220 6.945018 6.585438 5.462180 10.934947 36 H 6.035505 4.889720 4.040666 2.560896 9.709128 37 H 10.047583 8.027826 8.066934 3.350035 7.731952 38 H 11.843735 9.940941 9.778413 4.093743 5.635767 39 H 13.956268 12.175584 11.874117 5.844510 3.486047 40 H 12.523181 11.289851 10.572937 4.860289 3.488925 41 H 10.092459 8.809181 8.125910 2.464082 5.654172 42 H 3.931476 3.305228 2.068794 4.940715 12.119317 43 H 4.148920 2.782561 2.084950 5.094634 12.401759 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539446 0.000000 14 C 4.065743 3.617668 1.516418 0.000000 15 C 4.669388 4.121856 2.677888 1.554085 0.000000 16 C 5.076663 5.054668 3.893788 2.587352 1.485037 17 C 5.804685 5.750663 4.986983 3.821155 2.457553 18 C 6.367299 5.878480 5.296794 4.361680 2.818462 19 C 5.790383 4.924669 4.472740 3.852773 2.412780 20 C 4.842354 3.857270 3.148129 2.661753 1.475208 21 C 5.490171 4.794195 2.596798 1.472554 1.574313 22 C 6.620572 6.175858 3.877933 2.617416 2.674255 23 C 8.505918 8.401521 6.079231 4.784840 4.870481 24 C 8.805466 8.377701 6.027454 4.829450 4.733788 25 C 10.207314 9.648566 7.302167 6.183552 5.979423 26 C 11.287301 10.867337 8.478204 7.327594 7.201185 27 C 12.581955 12.060361 9.681337 8.578760 8.381054 28 C 12.897487 12.167672 9.859684 8.845015 8.525964 29 C 11.973641 11.100830 8.876562 7.932147 7.531748 30 C 10.607208 9.795982 7.550110 6.561637 6.195923 31 C 14.298459 13.507458 11.221005 10.243214 9.889704 32 H 1.080209 3.134448 4.462125 4.884479 5.443167 33 H 3.150010 1.080287 2.876187 4.058928 4.419187 34 H 5.158967 5.481573 4.171699 2.768380 2.226661 35 H 7.438326 6.928350 6.317249 5.342633 3.791069 36 H 5.962895 4.893760 2.760784 2.185908 2.209894 37 H 9.275907 9.324066 7.023684 5.725011 5.841737 38 H 11.208075 10.977469 8.574747 7.378830 7.371376 39 H 13.433035 12.999605 10.596337 9.473772 9.322403 40 H 12.409222 11.385426 9.264898 8.416919 7.934612 41 H 9.933495 8.985727 6.839076 5.935693 5.484843 42 H 4.143982 2.665995 1.087397 2.175499 2.896543 43 H 3.893550 3.176326 1.093718 2.118319 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416991 1.456502 0.000000 19 C 2.746064 2.359980 1.342006 0.000000 20 C 2.444957 2.738155 2.363421 1.328853 0.000000 21 C 2.636790 3.726959 4.044955 3.616468 2.649926 22 C 3.095911 4.133869 4.643439 4.573458 3.880565 23 C 4.720565 5.567116 6.300262 6.604455 6.139456 24 C 4.841455 5.576966 5.999946 6.180782 5.785552 25 C 6.105062 6.668330 6.902509 7.107742 6.857860 26 C 7.184199 7.737106 8.085382 8.398115 8.165712 27 C 8.393850 8.844624 9.059890 9.373608 9.231189 28 C 8.669921 9.021859 9.011165 9.236488 9.178269 29 C 7.809816 8.134487 7.976042 8.089116 8.044975 30 C 6.494087 6.916447 6.853570 6.941278 6.801740 31 C 10.038475 10.319837 10.226152 10.455895 10.464155 32 H 5.612721 6.269280 6.959920 6.533152 5.690505 33 H 5.522178 6.127738 6.006431 4.885313 3.868625 34 H 1.082889 2.109502 3.402441 3.828511 3.433376 35 H 3.300786 2.195729 1.088200 2.160755 3.330645 36 H 3.478941 4.381289 4.359031 3.684830 2.728065 37 H 5.538026 6.326397 7.149654 7.561302 7.141945 38 H 7.236467 7.864345 8.396465 8.771423 8.475796 39 H 9.260473 9.713338 10.000826 10.371261 10.228821 40 H 8.305096 8.541689 8.202161 8.234305 8.265162 41 H 5.936155 6.332398 6.118619 6.072589 5.934878 42 H 4.305811 5.242895 5.254455 4.231877 2.933978 43 H 4.676038 5.872258 6.281388 5.510300 4.188326 21 22 23 24 25 21 C 0.000000 22 C 1.477508 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475032 0.000000 26 C 6.097035 4.721657 3.024829 2.507392 1.400824 27 C 7.281679 5.973540 4.407830 3.778585 2.421881 28 C 7.448811 6.305959 5.209431 4.268415 2.793507 29 C 6.486410 5.516679 4.953248 3.764001 2.421446 30 C 5.125059 4.130578 3.771790 2.484877 1.400292 31 C 8.829909 7.726985 6.623696 5.706799 4.231903 32 H 6.320220 7.339354 9.052707 9.475911 10.908691 33 H 4.999404 6.450241 8.783480 8.595312 9.769734 34 H 2.968768 3.076146 4.279147 4.701665 6.052653 35 H 4.842937 5.244582 6.654021 6.264963 6.981852 36 H 1.085542 2.129428 4.483871 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291930 4.839897 2.725374 2.734146 2.161375 39 H 8.227245 6.869128 5.071573 4.655328 3.406622 40 H 6.949365 6.155326 5.896412 4.634549 3.406265 41 H 4.466920 3.730114 4.035692 2.673466 2.145541 42 H 2.752521 4.145136 6.480885 6.199316 7.341428 43 H 3.077331 4.102056 6.081183 6.113098 7.381791 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438396 2.456682 3.724329 32 H 11.926382 13.249434 13.639026 12.769220 11.391955 33 H 11.047019 12.169972 12.157118 11.016449 9.767271 34 H 6.985952 8.266522 8.714475 7.997213 6.665126 35 H 8.114390 8.972872 8.842792 7.825095 6.828477 36 H 6.256492 7.319965 7.303550 6.217663 4.927890 37 H 2.914790 4.248417 5.283671 5.309349 4.310937 38 H 1.084729 2.133974 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874065 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149166 1.083494 42 H 8.599617 9.713048 9.737728 8.653307 7.387262 43 H 8.470744 9.682895 9.934976 9.031881 7.721371 31 32 33 34 35 31 C 0.000000 32 H 15.054178 0.000000 33 H 13.448195 4.165531 0.000000 34 H 10.112838 5.561708 6.092764 0.000000 35 H 9.972595 8.003797 6.997628 4.185579 0.000000 36 H 8.622637 6.889622 4.865454 3.979350 5.083136 37 H 6.626402 9.742999 9.761304 4.968417 7.445124 38 H 4.587855 11.772490 11.255810 6.877744 8.490642 39 H 2.672164 14.060651 13.148284 9.052563 9.897717 40 H 2.673249 13.250268 11.202931 8.612483 7.985666 41 H 4.602988 10.766432 8.885866 6.258050 6.131405 42 H 11.045231 5.193492 2.568675 4.792611 6.215869 43 H 11.294512 4.798116 3.534785 4.763704 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605902 2.255504 0.000000 39 H 8.319486 4.703004 2.462461 0.000000 40 H 6.540991 6.331139 4.957396 4.298186 0.000000 41 H 4.124323 4.781611 4.293615 4.957497 2.485961 42 H 2.492202 7.489579 8.827440 10.680026 8.921694 43 H 3.227037 6.963869 8.499313 10.550152 9.473361 41 42 43 41 H 0.000000 42 H 6.571565 0.000000 43 H 7.097898 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256887 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7046767702 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000028 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2848. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2128 1821. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2109. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1794 1303. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001538 -0.000000447 0.000000003 2 9 -0.000000659 -0.000002111 0.000000419 3 9 -0.000001829 0.000001318 0.000000069 4 8 0.000001090 0.000000622 -0.000000348 5 1 0.000001037 0.000000910 -0.000000243 6 7 -0.000000900 0.000002793 -0.000000749 7 7 0.000000855 0.000002039 -0.000000462 8 7 -0.000000573 0.000002337 -0.000000335 9 7 0.000000451 -0.000000294 -0.000000279 10 7 -0.000000251 -0.000002379 0.000000153 11 6 0.000000260 0.000001629 -0.000000202 12 6 -0.000000247 0.000002023 0.000000121 13 6 -0.000000099 0.000001972 -0.000000383 14 6 0.000000376 0.000001563 -0.000000215 15 6 -0.000000428 -0.000000189 -0.000000127 16 6 -0.000000529 -0.000000511 0.000000059 17 6 -0.000000798 -0.000000854 0.000000226 18 6 -0.000001705 -0.000001536 0.000000431 19 6 -0.000002191 0.000000239 0.000000026 20 6 -0.000001288 0.000000612 0.000000092 21 6 -0.000000215 0.000000489 0.000000427 22 6 0.000000509 0.000000242 0.000000009 23 6 0.000001669 -0.000000948 -0.000000213 24 6 0.000000752 -0.000000822 -0.000000017 25 6 0.000000595 -0.000000948 0.000000291 26 6 0.000001321 -0.000001568 0.000000085 27 6 0.000001104 -0.000001466 0.000000390 28 6 0.000000151 -0.000002051 -0.000000070 29 6 -0.000000598 -0.000001179 0.000000542 30 6 -0.000000302 -0.000001042 0.000000083 31 6 0.000000037 -0.000001740 0.000000834 32 1 0.000000594 0.000001917 -0.000000558 33 1 -0.000001410 0.000002968 -0.000000371 34 1 0.000000526 -0.000000838 0.000000055 35 1 -0.000002108 -0.000001564 0.000000582 36 1 -0.000000554 0.000001144 -0.000000190 37 1 0.000002100 -0.000001399 0.000000060 38 1 0.000001988 -0.000001771 0.000000073 39 1 0.000001578 -0.000002233 0.000000213 40 1 -0.000001159 -0.000001091 0.000000285 41 1 -0.000000703 -0.000000474 0.000000045 42 1 -0.000000619 0.000002295 -0.000000305 43 1 0.000000632 0.000002344 -0.000000505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002968 RMS 0.000001107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000094 Search for a local minimum. Step number 146 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 1.23D-11 DEPred=-2.72D-11 R=-4.51D-01 Trust test=-4.51D-01 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.12685055D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38272 0.61728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 -0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 -0.00000 -0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04145 0.00000 0.00000 -0.00000 0.00000 2.04145 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86561 R19 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.93680 -0.00000 -0.00000 -0.00000 -0.00000 2.93679 R22 2.78272 0.00000 -0.00000 0.00000 0.00000 2.78272 R23 2.80631 0.00000 -0.00000 0.00000 -0.00000 2.80631 R24 2.78774 0.00000 0.00000 0.00000 0.00000 2.78774 R25 2.97502 0.00000 0.00000 0.00000 0.00000 2.97502 R26 2.54363 -0.00000 -0.00000 -0.00000 -0.00000 2.54363 R27 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 R28 2.75239 -0.00000 -0.00000 0.00000 -0.00000 2.75239 R29 2.53602 -0.00000 0.00000 -0.00000 0.00000 2.53602 R30 2.05640 -0.00000 0.00000 -0.00000 0.00000 2.05640 R31 2.51117 0.00000 0.00000 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-0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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=-3.461522D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584624 5.330259 7.265209 2 9 0 -1.125417 7.963677 3.821213 3 9 0 3.877714 9.621051 3.833782 4 8 0 3.100382 5.639145 4.899511 5 1 0 3.273674 5.388920 3.970149 6 7 0 5.295563 7.402825 0.961022 7 7 0 4.412879 6.002091 2.487235 8 7 0 4.967170 7.072492 3.096494 9 7 0 2.037912 7.548861 8.475189 10 7 0 -0.336798 9.378608 15.477745 11 6 0 4.632036 6.248125 1.207811 12 6 0 5.484380 7.896138 2.171188 13 6 0 4.926704 7.188453 4.545416 14 6 0 3.519858 6.944320 5.056011 15 6 0 2.407639 8.020049 4.911256 16 6 0 1.048158 7.531986 4.566380 17 6 0 0.103982 8.391354 4.139981 18 6 0 0.340280 9.823169 4.264335 19 6 0 1.629393 10.191010 4.202190 20 6 0 2.656465 9.360466 4.347689 21 6 0 3.044769 7.597286 6.287410 22 6 0 2.261842 6.935267 7.351263 23 6 0 0.958167 5.544111 8.847035 24 6 0 1.299526 6.773128 9.341383 25 6 0 0.947518 7.316333 10.666804 26 6 0 0.338409 6.517503 11.643105 27 6 0 0.004386 7.043557 12.880760 28 6 0 0.282822 8.386618 13.160064 29 6 0 0.896336 9.193155 12.195961 30 6 0 1.224953 8.657233 10.959778 31 6 0 -0.060410 8.936573 14.444092 32 1 0 4.301037 5.570784 0.434181 33 1 0 5.970550 8.826979 2.424551 34 1 0 0.817715 6.479357 4.673700 35 1 0 -0.478032 10.458585 4.597188 36 1 0 3.667898 8.390608 6.688351 37 1 0 0.377292 4.763382 9.315537 38 1 0 0.129705 5.472125 11.442445 39 1 0 -0.466055 6.422480 13.634616 40 1 0 1.110260 10.232242 12.419979 41 1 0 1.700147 9.271582 10.204315 42 1 0 5.298537 8.173780 4.816165 43 1 0 5.571031 6.420332 4.982509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112761 0.000000 3 F 5.953473 5.270519 0.000000 4 O 2.826563 4.942019 4.194710 0.000000 5 H 3.703208 5.099369 4.277195 0.977934 0.000000 6 N 7.603247 7.051542 3.896611 4.841599 4.147131 7 N 5.592800 6.024951 3.898263 2.770099 1.967943 8 N 5.644039 6.199923 2.868042 2.964835 2.542758 9 N 2.567434 5.642537 5.405692 4.190625 5.146634 10 N 9.355573 11.768547 12.385587 11.734429 12.703460 11 C 6.842607 6.551431 4.340663 4.042953 3.195918 12 C 6.909477 6.812970 2.884601 4.268631 3.796001 13 C 4.692510 6.144397 2.743052 2.420989 2.510331 14 C 3.351250 4.913492 2.964252 1.379831 1.912845 15 C 3.667890 3.697818 2.425959 2.479665 2.925499 16 C 3.524071 2.337960 3.592670 2.811663 3.146609 17 C 4.618403 1.340128 3.980825 4.138835 4.369256 18 C 5.544355 2.408805 3.569267 5.052491 5.324839 19 C 5.745519 3.563024 2.348516 4.834205 5.081100 20 C 5.089532 4.065813 1.350353 3.788113 4.036913 21 C 2.868366 4.858686 3.287812 2.400765 3.209202 22 C 1.744156 4.999240 4.711385 2.897270 3.853171 23 C 1.714746 5.954369 7.090690 4.492334 5.400895 24 C 2.544337 6.145733 6.715012 4.925366 5.887567 25 C 3.990143 7.181799 7.783827 6.380396 7.346503 26 C 4.704102 8.088028 9.118345 7.340032 8.292390 27 C 6.080046 9.175973 10.173198 8.675132 9.634576 28 C 6.766487 9.453897 10.071078 9.150082 10.118594 29 C 6.301430 8.702615 8.888067 8.409934 9.369521 30 C 4.984773 7.547475 7.664588 7.025164 7.983361 31 C 8.200488 10.720370 11.338254 10.581241 11.550127 32 H 7.355248 6.829664 5.304823 4.624436 3.686681 33 H 7.409140 7.283454 2.645079 4.952330 4.634896 34 H 2.936749 2.589537 4.465343 2.442850 2.777728 35 H 6.137801 2.691805 4.500753 6.010278 6.337979 36 H 3.746803 5.601662 3.115537 3.330551 4.068681 37 H 2.445986 6.533577 8.117853 5.261509 6.111751 38 H 4.425633 8.115808 9.442082 7.187685 8.107199 39 H 6.779940 9.955548 11.187293 9.467585 10.414209 40 H 7.129244 9.169702 9.041855 9.034079 9.976862 41 H 4.917898 7.102002 6.741484 6.579985 7.511050 42 H 5.279827 6.503942 2.253532 3.356070 3.545597 43 H 4.721273 6.969429 3.798881 2.592537 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624844 6.143114 0.000000 10 N 15.695938 14.237754 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431146 12 C 1.320421 2.198957 1.342420 7.192995 14.599599 13 C 3.609695 2.430551 1.454119 4.890616 12.329519 14 C 4.486902 2.878175 2.439436 3.775237 11.375943 15 C 4.932081 3.737515 3.277565 3.613909 11.001286 16 C 5.572768 4.240845 4.210743 4.032207 11.152848 17 C 6.167291 5.196800 5.145761 4.821194 11.389199 18 C 6.428435 5.860442 5.508011 5.077965 11.242626 19 C 5.632047 5.313747 4.699838 5.040473 11.474496 20 C 4.718762 4.221961 3.484204 4.549811 11.525541 21 C 5.785698 4.342545 3.762045 2.408835 9.953410 22 C 7.089235 5.399680 5.043877 1.299943 8.874827 23 C 9.190050 7.252022 7.174731 2.307193 7.768309 24 C 9.305659 7.567483 7.248440 1.377413 6.864475 25 C 10.635562 8.980050 8.574768 2.458903 5.389583 26 C 11.809491 10.034785 9.735400 3.740013 4.831800 27 C 13.046294 11.337760 10.970958 4.878485 3.509017 28 C 13.225432 11.689851 11.177902 5.072498 2.596077 29 C 12.197637 10.807789 10.191624 4.225049 3.510715 30 C 10.868235 9.433803 8.851375 2.839467 4.834405 31 C 14.588763 13.099157 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584424 16.196229 33 H 2.150754 3.226493 2.129907 7.328673 14.507681 34 H 5.889643 4.234809 4.478544 4.133284 11.245708 35 H 7.476215 6.945016 6.585434 5.462175 10.934935 36 H 6.035504 4.889722 4.040665 2.560895 9.709129 37 H 10.047585 8.027831 8.066937 3.350035 7.731949 38 H 11.843730 9.940937 9.778402 4.093739 5.635768 39 H 13.956264 12.175583 11.874110 5.844508 3.486047 40 H 12.523181 11.289857 10.572945 4.860292 3.488925 41 H 10.092459 8.809188 8.125919 2.464088 5.654172 42 H 3.931476 3.305228 2.068794 4.940715 12.119320 43 H 4.148920 2.782559 2.084950 5.094637 12.401767 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617667 1.516418 0.000000 15 C 4.669386 4.121852 2.677887 1.554084 0.000000 16 C 5.076659 5.054663 3.893787 2.587353 1.485037 17 C 5.804681 5.750658 4.986982 3.821155 2.457553 18 C 6.367295 5.878476 5.296793 4.361678 2.818460 19 C 5.790381 4.924666 4.472741 3.852774 2.412781 20 C 4.842353 3.857268 3.148130 2.661753 1.475209 21 C 5.490171 4.794194 2.596799 1.472554 1.574314 22 C 6.620573 6.175857 3.877934 2.617416 2.674255 23 C 8.505921 8.401521 6.079232 4.784841 4.870481 24 C 8.805467 8.377700 6.027455 4.829450 4.733788 25 C 10.207315 9.648564 7.302168 6.183552 5.979423 26 C 11.287301 10.867331 8.478196 7.327591 7.201191 27 C 12.581955 12.060355 9.681331 8.578758 8.381059 28 C 12.897488 12.167670 9.859686 8.845016 8.525964 29 C 11.973642 11.100832 8.876572 7.932150 7.531742 30 C 10.607209 9.795985 7.550120 6.561640 6.195916 31 C 14.298459 13.507456 11.221007 10.243214 9.889703 32 H 1.080210 3.134448 4.462126 4.884481 5.443166 33 H 3.150011 1.080287 2.876186 4.058925 4.419182 34 H 5.158963 5.481568 4.171698 2.768380 2.226661 35 H 7.438323 6.928346 6.317247 5.342630 3.791067 36 H 5.962895 4.893758 2.760785 2.185908 2.209894 37 H 9.275912 9.324068 7.023687 5.725013 5.841736 38 H 11.208073 10.977459 8.574730 7.378824 7.371386 39 H 13.433035 12.999598 10.596326 9.473768 9.322411 40 H 12.409223 11.385431 9.264914 8.416924 7.934602 41 H 9.933496 8.985733 6.839095 5.935699 5.484829 42 H 4.143982 2.665994 1.087397 2.175499 2.896545 43 H 3.893548 3.176325 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726959 4.044954 3.616468 2.649925 22 C 3.095913 4.133870 4.643436 4.573458 3.880564 23 C 4.720567 5.567116 6.300258 6.604453 6.139454 24 C 4.841457 5.576968 5.999943 6.180780 5.785550 25 C 6.105064 6.668331 6.902505 7.107739 6.857856 26 C 7.184216 7.737128 8.085399 8.398125 8.165716 27 C 8.393863 8.844642 9.059903 9.373617 9.231191 28 C 8.669922 9.021858 9.011159 9.236482 9.178264 29 C 7.809804 8.134465 7.976014 8.089096 8.044962 30 C 6.494073 6.916423 6.853540 6.941257 6.801727 31 C 10.038475 10.319835 10.226145 10.455888 10.464150 32 H 5.612717 6.269276 6.959917 6.533150 5.690505 33 H 5.522172 6.127731 6.006424 4.885307 3.868620 34 H 1.082889 2.109502 3.402441 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160755 3.330644 36 H 3.478941 4.381288 4.359027 3.684826 2.728061 37 H 5.538026 6.326394 7.149648 7.561298 7.141942 38 H 7.236495 7.864385 8.396499 8.771445 8.475806 39 H 9.260494 9.713367 10.000851 10.371277 10.228827 40 H 8.305075 8.541654 8.202118 8.234274 8.265145 41 H 5.936126 6.332353 6.118566 6.072550 5.934856 42 H 4.305812 5.242897 5.254457 4.231880 2.933980 43 H 4.676037 5.872257 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475032 0.000000 26 C 6.097031 4.721655 3.024831 2.507392 1.400824 27 C 7.281677 5.973539 4.407831 3.778585 2.421881 28 C 7.448811 6.305958 5.209430 4.268415 2.793507 29 C 6.486412 5.516680 4.953246 3.764001 2.421446 30 C 5.125061 4.130579 3.771788 2.484877 1.400292 31 C 8.829909 7.726985 6.623696 5.706799 4.231903 32 H 6.320222 7.339356 9.052711 9.475914 10.908693 33 H 4.999401 6.450238 8.783478 8.595309 9.769730 34 H 2.968770 3.076150 4.279151 4.701671 6.052658 35 H 4.842934 5.244578 6.654014 6.264957 6.981846 36 H 1.085542 2.129428 4.483871 3.906918 4.937876 37 H 4.931126 3.482382 1.080023 2.211394 2.944255 38 H 6.291924 4.839893 2.725379 2.734146 2.161375 39 H 8.227241 6.869127 5.071575 4.655328 3.406622 40 H 6.949369 6.155329 5.896409 4.634549 3.406265 41 H 4.466925 3.730117 4.035688 2.673466 2.145541 42 H 2.752522 4.145136 6.480886 6.199316 7.341428 43 H 3.077334 4.102059 6.081187 6.113101 7.381795 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456683 3.724329 32 H 11.926385 13.249437 13.639027 12.769221 11.391955 33 H 11.047010 12.169963 12.157114 11.016450 9.767272 34 H 6.985972 8.266539 8.714479 7.997205 6.665116 35 H 8.114409 8.972887 8.842782 7.825059 6.828439 36 H 6.256486 7.319959 7.303550 6.217669 4.927897 37 H 2.914794 4.248419 5.283668 5.309344 4.310932 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599607 9.713040 9.737729 8.653317 7.387273 43 H 8.470733 9.682888 9.934981 9.031899 7.721390 31 32 33 34 35 31 C 0.000000 32 H 15.054180 0.000000 33 H 13.448191 4.165531 0.000000 34 H 10.112842 5.561704 6.092758 0.000000 35 H 9.972584 8.003794 6.997621 4.185578 0.000000 36 H 8.622638 6.889623 4.865451 3.979351 5.083131 37 H 6.626400 9.743005 9.761303 4.968420 7.445114 38 H 4.587856 11.772494 11.255795 6.877775 8.490681 39 H 2.672164 14.060655 13.148272 9.052587 9.897746 40 H 2.673249 13.250268 11.202935 8.612466 7.985610 41 H 4.602988 10.766431 8.885873 6.258028 6.131338 42 H 11.045232 5.193493 2.568674 4.792612 6.215870 43 H 11.294518 4.798115 3.534786 4.763702 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605889 2.255516 0.000000 39 H 8.319477 4.703008 2.462462 0.000000 40 H 6.541001 6.331132 4.957396 4.298186 0.000000 41 H 4.124338 4.781604 4.293615 4.957497 2.485961 42 H 2.492204 7.489581 8.827421 10.680012 8.921711 43 H 3.227042 6.963874 8.499288 10.550136 9.473389 41 42 43 41 H 0.000000 42 H 6.571586 0.000000 43 H 7.097931 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256889 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7047776233 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000028 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2966 861. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2267 212. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001531 -0.000000392 -0.000000073 2 9 -0.000000667 -0.000002043 0.000000393 3 9 -0.000001751 0.000001334 -0.000000018 4 8 0.000001059 0.000000737 -0.000000248 5 1 0.000001118 0.000000920 -0.000000307 6 7 -0.000000602 0.000002502 -0.000000511 7 7 0.000000617 0.000001863 -0.000000403 8 7 -0.000000259 0.000002109 -0.000000320 9 7 0.000000263 -0.000000186 -0.000000057 10 7 -0.000000219 -0.000002288 0.000000341 11 6 0.000000209 0.000001981 -0.000000319 12 6 -0.000000637 0.000002498 -0.000000240 13 6 -0.000000014 0.000002029 -0.000000311 14 6 0.000000295 0.000001217 -0.000000174 15 6 -0.000000548 0.000000152 -0.000000046 16 6 -0.000000278 -0.000000601 0.000000118 17 6 -0.000000801 -0.000001048 0.000000301 18 6 -0.000001765 -0.000001202 0.000000368 19 6 -0.000002151 -0.000000035 0.000000169 20 6 -0.000001380 0.000000509 0.000000083 21 6 -0.000000090 0.000000607 0.000000031 22 6 0.000000535 0.000000071 -0.000000074 23 6 0.000001635 -0.000000981 -0.000000019 24 6 0.000000778 -0.000000780 0.000000016 25 6 0.000000598 -0.000001052 0.000000184 26 6 0.000001279 -0.000001578 0.000000144 27 6 0.000001076 -0.000001759 0.000000232 28 6 0.000000178 -0.000001725 0.000000207 29 6 -0.000000511 -0.000001221 0.000000355 30 6 -0.000000255 -0.000000898 0.000000161 31 6 0.000000002 -0.000001968 0.000000428 32 1 0.000000609 0.000001896 -0.000000426 33 1 -0.000001360 0.000002911 -0.000000363 34 1 0.000000496 -0.000000758 0.000000075 35 1 -0.000002164 -0.000001594 0.000000521 36 1 -0.000000576 0.000001039 -0.000000156 37 1 0.000002162 -0.000001368 0.000000024 38 1 0.000001947 -0.000001683 0.000000081 39 1 0.000001551 -0.000002230 0.000000220 40 1 -0.000001132 -0.000001094 0.000000293 41 1 -0.000000729 -0.000000526 0.000000142 42 1 -0.000000627 0.000002238 -0.000000333 43 1 0.000000575 0.000002396 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002911 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 0.000000112 RMS 0.000000025 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= 2.68D-11 DEPred=-3.46D-11 R=-7.75D-01 Trust test=-7.75D-01 RLast= 8.99D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-5.88151472D-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= 1.60441033D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.86561 -0.00000 0.00000 -0.00000 -0.00000 2.86561 R19 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.93679 -0.00000 0.00000 -0.00000 -0.00000 2.93679 R22 2.78272 0.00000 0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 0.00000 0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 0.00000 0.00000 0.00000 0.00000 2.78774 R25 2.97502 0.00000 0.00000 0.00000 0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 R28 2.75239 -0.00000 0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 -0.00000 0.00000 0.00000 0.00000 2.53602 R30 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51117 0.00000 0.00000 0.00000 0.00000 2.51117 R32 2.79208 -0.00000 0.00000 -0.00000 -0.00000 2.79208 R33 2.05138 -0.00000 0.00000 -0.00000 -0.00000 2.05138 R34 2.58512 0.00000 0.00000 0.00000 0.00000 2.58512 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2.09585 A7 2.27656 -0.00000 0.00000 -0.00000 -0.00000 2.27656 A8 1.95004 0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 -0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 -0.00000 0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 -0.00000 0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 -0.00000 0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.90267 0.00000 0.00000 -0.00000 -0.00000 1.90267 A18 1.95982 0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87436 0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 -0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97810 -0.00000 0.00000 -0.00000 -0.00000 1.97810 A22 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A23 2.00006 0.00000 0.00000 -0.00000 -0.00000 2.00006 A24 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A25 2.10540 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.180111D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584627 5.330257 7.265210 2 9 0 -1.125414 7.963680 3.821212 3 9 0 3.877721 9.621050 3.833791 4 8 0 3.100381 5.639144 4.899510 5 1 0 3.273669 5.388920 3.970148 6 7 0 5.295558 7.402829 0.961021 7 7 0 4.412871 6.002094 2.487232 8 7 0 4.967167 7.072491 3.096492 9 7 0 2.037914 7.548859 8.475190 10 7 0 -0.336806 9.378612 15.477741 11 6 0 4.632027 6.248131 1.207807 12 6 0 5.484379 7.896137 2.171188 13 6 0 4.926705 7.188448 4.545415 14 6 0 3.519859 6.944318 5.056012 15 6 0 2.407641 8.020048 4.911258 16 6 0 1.048160 7.531987 4.566381 17 6 0 0.103986 8.391356 4.139981 18 6 0 0.340286 9.823171 4.264336 19 6 0 1.629399 10.191011 4.202192 20 6 0 2.656470 9.360466 4.347693 21 6 0 3.044773 7.597283 6.287412 22 6 0 2.261844 6.935265 7.351264 23 6 0 0.958170 5.544110 8.847036 24 6 0 1.299528 6.773127 9.341384 25 6 0 0.947519 7.316332 10.666804 26 6 0 0.338418 6.517501 11.643109 27 6 0 0.004393 7.043555 12.880763 28 6 0 0.282818 8.386619 13.160063 29 6 0 0.896324 9.193158 12.195956 30 6 0 1.224943 8.657235 10.959774 31 6 0 -0.060416 8.936576 14.444089 32 1 0 4.301024 5.570794 0.434176 33 1 0 5.970552 8.826976 2.424553 34 1 0 0.817716 6.479359 4.673701 35 1 0 -0.478026 10.458587 4.597189 36 1 0 3.667902 8.390605 6.688352 37 1 0 0.377293 4.763381 9.315539 38 1 0 0.129723 5.472120 11.442453 39 1 0 -0.466042 6.422477 13.634622 40 1 0 1.110240 10.232248 12.419971 41 1 0 1.700131 9.271586 10.204308 42 1 0 5.298542 8.173773 4.816166 43 1 0 5.571031 6.420323 4.982504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112765 0.000000 3 F 5.953472 5.270521 0.000000 4 O 2.826563 4.942018 4.194710 0.000000 5 H 3.703207 5.099363 4.277195 0.977934 0.000000 6 N 7.603248 7.051534 3.896611 4.841600 4.147133 7 N 5.592800 6.024942 3.898262 2.770099 1.967944 8 N 5.644038 6.199918 2.868041 2.964835 2.542759 9 N 2.567434 5.642537 5.405687 4.190625 5.146634 10 N 9.355573 11.768543 12.385580 11.734430 12.703459 11 C 6.842607 6.551421 4.340663 4.042954 3.195920 12 C 6.909478 6.812966 2.884601 4.268631 3.796003 13 C 4.692510 6.144396 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964251 1.379832 1.912845 15 C 3.667891 3.697818 2.425959 2.479664 2.925497 16 C 3.524073 2.337960 3.592671 2.811662 3.146605 17 C 4.618407 1.340128 3.980826 4.138833 4.369251 18 C 5.544358 2.408805 3.569267 5.052490 5.324835 19 C 5.745522 3.563024 2.348516 4.834205 5.081098 20 C 5.089533 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858687 3.287809 2.400765 3.209202 22 C 1.744156 4.999242 4.711382 2.897270 3.853171 23 C 1.714746 5.954372 7.090688 4.492334 5.400895 24 C 2.544337 6.145735 6.715008 4.925366 5.887567 25 C 3.990143 7.181799 7.783822 6.380396 7.346503 26 C 4.704103 8.088034 9.118341 7.340033 8.292390 27 C 6.080046 9.175977 10.173193 8.675132 9.634576 28 C 6.766487 9.453894 10.071072 9.150083 10.118593 29 C 6.301430 8.702607 8.888060 8.409935 9.369521 30 C 4.984773 7.547467 7.664581 7.025165 7.983360 31 C 8.200488 10.720366 11.338247 10.581242 11.550127 32 H 7.355250 6.829652 5.304822 4.624437 3.686683 33 H 7.409140 7.283452 2.645080 4.952330 4.634898 34 H 2.936751 2.589537 4.465344 2.442849 2.777724 35 H 6.137805 2.691805 4.500753 6.010277 6.337975 36 H 3.746803 5.601663 3.115532 3.330551 4.068681 37 H 2.445986 6.533580 8.117851 5.261509 6.111751 38 H 4.425633 8.115821 9.442079 7.187685 8.107199 39 H 6.779940 9.955555 11.187289 9.467585 10.414209 40 H 7.129244 9.169689 9.041847 9.034080 9.976861 41 H 4.917897 7.101987 6.741477 6.579986 7.511050 42 H 5.279827 6.503943 2.253532 3.356069 3.545598 43 H 4.721272 6.969428 3.798880 2.592535 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624843 6.143114 0.000000 10 N 15.695937 14.237754 13.665491 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192995 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329522 14 C 4.486903 2.878175 2.439436 3.775237 11.375943 15 C 4.932079 3.737511 3.277562 3.613907 11.001284 16 C 5.572764 4.240839 4.210740 4.032206 11.152844 17 C 6.167285 5.196792 5.145756 4.821194 11.389195 18 C 6.428427 5.860433 5.508006 5.077965 11.242622 19 C 5.632040 5.313740 4.699834 5.040473 11.474492 20 C 4.718758 4.221957 3.484201 4.549809 11.525537 21 C 5.785697 4.342544 3.762044 2.408835 9.953410 22 C 7.089235 5.399679 5.043876 1.299943 8.874827 23 C 9.190050 7.252022 7.174731 2.307193 7.768309 24 C 9.305658 7.567483 7.248439 1.377413 6.864475 25 C 10.635561 8.980050 8.574769 2.458903 5.389583 26 C 11.809490 10.034785 9.735399 3.740013 4.831800 27 C 13.046293 11.337761 10.970958 4.878484 3.509017 28 C 13.225431 11.689851 11.177903 5.072498 2.596077 29 C 12.197635 10.807790 10.191626 4.225049 3.510715 30 C 10.868234 9.433803 8.851376 2.839468 4.834405 31 C 14.588762 13.099157 12.550672 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196228 33 H 2.150754 3.226493 2.129907 7.328672 14.507680 34 H 5.889640 4.234804 4.478542 4.133283 11.245704 35 H 7.476206 6.945007 6.585429 5.462176 10.934930 36 H 6.035503 4.889721 4.040665 2.560896 9.709130 37 H 10.047586 8.027831 8.066937 3.350035 7.731949 38 H 11.843729 9.940937 9.778401 4.093738 5.635768 39 H 13.956264 12.175583 11.874109 5.844507 3.486047 40 H 12.523180 11.289857 10.572947 4.860293 3.488925 41 H 10.092458 8.809188 8.125921 2.464089 5.654173 42 H 3.931476 3.305228 2.068794 4.940716 12.119323 43 H 4.148919 2.782559 2.084950 5.094641 12.401774 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617667 1.516418 0.000000 15 C 4.669383 4.121851 2.677887 1.554084 0.000000 16 C 5.076653 5.054661 3.893786 2.587352 1.485037 17 C 5.804672 5.750654 4.986981 3.821155 2.457553 18 C 6.367285 5.878471 5.296792 4.361678 2.818460 19 C 5.790373 4.924662 4.472741 3.852774 2.412782 20 C 4.842349 3.857266 3.148130 2.661753 1.475209 21 C 5.490170 4.794194 2.596799 1.472554 1.574314 22 C 6.620573 6.175856 3.877934 2.617416 2.674255 23 C 8.505921 8.401522 6.079232 4.784841 4.870481 24 C 8.805467 8.377700 6.027456 4.829450 4.733787 25 C 10.207315 9.648564 7.302170 6.183552 5.979421 26 C 11.287301 10.867330 8.478196 7.327591 7.201191 27 C 12.581955 12.060355 9.681331 8.578757 8.381059 28 C 12.897487 12.167670 9.859688 8.845016 8.525961 29 C 11.973641 11.100833 8.876576 7.932151 7.531738 30 C 10.607208 9.795985 7.550124 6.561641 6.195912 31 C 14.298458 13.507456 11.221010 10.243215 9.889701 32 H 1.080210 3.134448 4.462126 4.884481 5.443162 33 H 3.150011 1.080287 2.876186 4.058925 4.419182 34 H 5.158959 5.481567 4.171697 2.768380 2.226661 35 H 7.438313 6.928341 6.317247 5.342630 3.791067 36 H 5.962894 4.893757 2.760787 2.185908 2.209894 37 H 9.275912 9.324068 7.023687 5.725013 5.841736 38 H 11.208074 10.977457 8.574728 7.378822 7.371388 39 H 13.433035 12.999597 10.596325 9.473767 9.322412 40 H 12.409222 11.385432 9.264920 8.416925 7.934597 41 H 9.933495 8.985734 6.839101 5.935700 5.484823 42 H 4.143982 2.665994 1.087397 2.175499 2.896546 43 H 3.893548 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726960 4.044955 3.616469 2.649925 22 C 3.095914 4.133871 4.643438 4.573459 3.880563 23 C 4.720568 5.567118 6.300261 6.604455 6.139453 24 C 4.841457 5.576968 5.999944 6.180781 5.785548 25 C 6.105063 6.668331 6.902504 7.107739 6.857854 26 C 7.184218 7.737132 8.085403 8.398128 8.165716 27 C 8.393864 8.844645 9.059906 9.373618 9.231190 28 C 8.669919 9.021855 9.011156 9.236480 9.178260 29 C 7.809798 8.134458 7.976007 8.089090 8.044957 30 C 6.494067 6.916416 6.853533 6.941251 6.801722 31 C 10.038472 10.319832 10.226142 10.455885 10.464146 32 H 5.612711 6.269265 6.959905 6.533141 5.690500 33 H 5.522171 6.127729 6.006422 4.885305 3.868620 34 H 1.082889 2.109502 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381289 4.359028 3.684827 2.728060 37 H 5.538027 6.326397 7.149650 7.561300 7.141942 38 H 7.236501 7.864394 8.396508 8.771451 8.475807 39 H 9.260497 9.713373 10.000857 10.371280 10.228827 40 H 8.305066 8.541642 8.202106 8.234265 8.265137 41 H 5.936117 6.332341 6.118552 6.072540 5.934848 42 H 4.305813 5.242898 5.254458 4.231882 2.933982 43 H 4.676036 5.872256 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097031 4.721655 3.024831 2.507392 1.400824 27 C 7.281676 5.973539 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486412 5.516680 4.953246 3.764001 2.421446 30 C 5.125061 4.130580 3.771788 2.484877 1.400292 31 C 8.829909 7.726985 6.623696 5.706799 4.231903 32 H 6.320221 7.339356 9.052712 9.475913 10.908693 33 H 4.999401 6.450238 8.783478 8.595308 9.769729 34 H 2.968770 3.076150 4.279152 4.701670 6.052657 35 H 4.842935 5.244580 6.654017 6.264958 6.981846 36 H 1.085542 2.129428 4.483871 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944255 38 H 6.291922 4.839893 2.725380 2.734146 2.161374 39 H 8.227241 6.869126 5.071576 4.655328 3.406622 40 H 6.949369 6.155329 5.896408 4.634549 3.406265 41 H 4.466926 3.730117 4.035688 2.673466 2.145541 42 H 2.752523 4.145137 6.480886 6.199317 7.341429 43 H 3.077336 4.102061 6.081188 6.113104 7.381799 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249437 13.639026 12.769219 11.391953 33 H 11.047008 12.169962 12.157113 11.016451 9.767273 34 H 6.985973 8.266539 8.714476 7.997199 6.665110 35 H 8.114415 8.972890 8.842779 7.825049 6.828430 36 H 6.256485 7.319959 7.303550 6.217671 4.927899 37 H 2.914795 4.248420 5.283668 5.309343 4.310931 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599606 9.713040 9.737731 8.653321 7.387278 43 H 8.470734 9.682890 9.934988 9.031909 7.721399 31 32 33 34 35 31 C 0.000000 32 H 15.054179 0.000000 33 H 13.448191 4.165531 0.000000 34 H 10.112839 5.561699 6.092758 0.000000 35 H 9.972580 8.003782 6.997619 4.185578 0.000000 36 H 8.622638 6.889622 4.865450 3.979351 5.083132 37 H 6.626400 9.743007 9.761303 4.968421 7.445117 38 H 4.587856 11.772495 11.255793 6.877781 8.490692 39 H 2.672164 14.060656 13.148270 9.052589 9.897753 40 H 2.673248 13.250265 11.202937 8.612458 7.985595 41 H 4.602988 10.766428 8.885874 6.258019 6.131322 42 H 11.045235 5.193493 2.568673 4.792612 6.215872 43 H 11.294525 4.798115 3.534786 4.763701 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605887 2.255519 0.000000 39 H 8.319476 4.703009 2.462462 0.000000 40 H 6.541004 6.331131 4.957396 4.298186 0.000000 41 H 4.124342 4.781603 4.293615 4.957498 2.485962 42 H 2.492205 7.489581 8.827418 10.680011 8.921718 43 H 3.227046 6.963875 8.499286 10.550137 9.473401 41 42 43 41 H 0.000000 42 H 6.571593 0.000000 43 H 7.097943 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049577436 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000001 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2642 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2494 1721. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001539 -0.000000407 -0.000000089 2 9 -0.000000629 -0.000001997 0.000000402 3 9 -0.000001719 0.000001354 -0.000000076 4 8 0.000001047 0.000000782 -0.000000189 5 1 0.000001164 0.000000941 -0.000000314 6 7 -0.000000534 0.000002455 -0.000000332 7 7 0.000000558 0.000001784 -0.000000384 8 7 -0.000000120 0.000002106 -0.000000393 9 7 0.000000183 -0.000000187 0.000000060 10 7 -0.000000177 -0.000002266 0.000000414 11 6 0.000000252 0.000002054 -0.000000356 12 6 -0.000000790 0.000002654 -0.000000402 13 6 0.000000011 0.000001990 -0.000000340 14 6 0.000000245 0.000001061 -0.000000209 15 6 -0.000000566 0.000000264 -0.000000012 16 6 -0.000000210 -0.000000594 0.000000123 17 6 -0.000000838 -0.000001192 0.000000306 18 6 -0.000001845 -0.000001051 0.000000363 19 6 -0.000002041 -0.000000164 0.000000249 20 6 -0.000001446 0.000000497 0.000000070 21 6 -0.000000097 0.000000628 -0.000000102 22 6 0.000000505 0.000000025 -0.000000079 23 6 0.000001585 -0.000000912 0.000000028 24 6 0.000000834 -0.000000766 0.000000047 25 6 0.000000611 -0.000001085 0.000000127 26 6 0.000001245 -0.000001526 0.000000104 27 6 0.000001028 -0.000001954 0.000000155 28 6 0.000000215 -0.000001669 0.000000260 29 6 -0.000000393 -0.000001197 0.000000187 30 6 -0.000000220 -0.000000915 0.000000180 31 6 -0.000000096 -0.000001973 0.000000428 32 1 0.000000622 0.000001872 -0.000000375 33 1 -0.000001358 0.000002859 -0.000000364 34 1 0.000000487 -0.000000743 0.000000082 35 1 -0.000002201 -0.000001601 0.000000505 36 1 -0.000000561 0.000001031 -0.000000128 37 1 0.000002182 -0.000001352 0.000000006 38 1 0.000001919 -0.000001656 0.000000089 39 1 0.000001532 -0.000002224 0.000000237 40 1 -0.000001110 -0.000001068 0.000000320 41 1 -0.000000739 -0.000000545 0.000000195 42 1 -0.000000622 0.000002258 -0.000000327 43 1 0.000000547 0.000002430 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002859 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 0.000000164 RMS 0.000000039 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= -1.86D-11 DEPred=-1.18D-12 R= 1.58D+01 Trust test= 1.58D+01 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.33474829D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441036D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 R20 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 0.00000 0.00000 2.93679 R22 2.78272 -0.00000 0.00000 0.00000 0.00000 2.78272 R23 2.80631 -0.00000 0.00000 0.00000 0.00000 2.80631 R24 2.78774 -0.00000 0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 0.00000 0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 -0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 -0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 0.00000 0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 0.00000 0.00000 -0.00000 -0.00000 2.51117 R32 2.79208 0.00000 0.00000 0.00000 0.00000 2.79208 R33 2.05138 0.00000 0.00000 -0.00000 -0.00000 2.05138 R34 2.58512 -0.00000 0.00000 0.00000 0.00000 2.58512 R35 2.04095 -0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 -0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 -0.00000 -0.00000 2.71818 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 -0.00000 0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 0.00000 0.00000 0.00000 0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A7 2.27656 0.00000 0.00000 0.00000 0.00000 2.27656 A8 1.95004 0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 -0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 -0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 0.00000 0.00000 -0.00000 -0.00000 1.87436 A20 1.91286 0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97810 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.19294 D60 -2.54970 -0.00000 0.00000 0.00000 0.00000 -2.54970 D61 2.32719 -0.00000 0.00000 0.00000 0.00000 2.32719 D62 -0.02958 -0.00000 0.00000 0.00000 0.00000 -0.02958 D63 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D64 -0.20526 0.00000 0.00000 0.00000 0.00000 -0.20526 D65 -0.01857 -0.00000 0.00000 -0.00000 -0.00000 -0.01857 D66 2.92167 -0.00000 0.00000 0.00000 0.00000 2.92167 D67 -2.82308 -0.00000 0.00000 -0.00000 -0.00000 -2.82308 D68 0.53505 -0.00000 0.00000 0.00000 0.00000 0.53505 D69 0.51554 -0.00000 0.00000 -0.00000 -0.00000 0.51554 D70 -2.40952 -0.00000 0.00000 -0.00000 -0.00000 -2.40952 D71 -0.28159 -0.00000 0.00000 0.00000 0.00000 -0.28159 D72 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 D73 2.72278 -0.00000 0.00000 -0.00001 -0.00001 2.72277 D74 -0.25484 0.00000 0.00000 -0.00001 -0.00001 -0.25484 D75 -0.14203 -0.00000 0.00000 -0.00001 -0.00001 -0.14203 D76 2.98686 -0.00000 0.00000 -0.00001 -0.00001 2.98685 D77 1.17457 -0.00000 0.00000 -0.00001 -0.00001 1.17457 D78 -1.97973 -0.00000 0.00000 -0.00000 -0.00000 -1.97973 D79 -2.75467 -0.00000 0.00000 -0.00000 -0.00000 -2.75468 D80 0.37421 -0.00000 0.00000 -0.00000 -0.00000 0.37421 D81 0.01156 0.00000 0.00000 -0.00000 -0.00000 0.01156 D82 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D83 -3.12483 -0.00000 0.00000 -0.00001 -0.00001 -3.12484 D84 0.00850 -0.00000 0.00000 -0.00000 -0.00000 0.00850 D85 -3.00776 -0.00000 0.00000 -0.00007 -0.00007 -3.00783 D86 0.13454 -0.00000 0.00000 -0.00007 -0.00007 0.13447 D87 0.14244 -0.00000 0.00000 -0.00007 -0.00007 0.14236 D88 -2.99845 -0.00000 0.00000 -0.00007 -0.00007 -2.99852 D89 -3.13342 -0.00000 0.00000 -0.00000 -0.00000 -3.13342 D90 0.01829 -0.00000 0.00000 -0.00001 -0.00001 0.01828 D91 0.00747 0.00000 0.00000 -0.00000 -0.00000 0.00746 D92 -3.12401 -0.00000 0.00000 -0.00001 -0.00001 -3.12402 D93 3.13493 0.00000 0.00000 0.00000 0.00000 3.13493 D94 -0.00541 0.00000 0.00000 0.00000 0.00000 -0.00541 D95 -0.00597 0.00000 0.00000 0.00000 0.00000 -0.00597 D96 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12777 -0.00000 0.00000 0.00001 0.00001 3.12778 D100 -0.00893 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13537 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.509008D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584634 5.330261 7.265210 2 9 0 -1.125428 7.963648 3.821216 3 9 0 3.877689 9.621054 3.833758 4 8 0 3.100393 5.639150 4.899514 5 1 0 3.273692 5.388921 3.970155 6 7 0 5.295572 7.402819 0.961022 7 7 0 4.412896 6.002090 2.487244 8 7 0 4.967175 7.072501 3.096496 9 7 0 2.037908 7.548867 8.475188 10 7 0 -0.336782 9.378603 15.477753 11 6 0 4.632055 6.248115 1.207818 12 6 0 5.484377 7.896146 2.171184 13 6 0 4.926702 7.188474 4.545417 14 6 0 3.519858 6.944329 5.056011 15 6 0 2.407630 8.020050 4.911252 16 6 0 1.048152 7.531976 4.566380 17 6 0 0.103969 8.391335 4.139980 18 6 0 0.340257 9.823153 4.264328 19 6 0 1.629367 10.191000 4.202179 20 6 0 2.656446 9.360466 4.347677 21 6 0 3.044764 7.597296 6.287407 22 6 0 2.261841 6.935274 7.351262 23 6 0 0.958178 5.544111 8.847036 24 6 0 1.299528 6.773130 9.341383 25 6 0 0.947520 7.316334 10.666804 26 6 0 0.338352 6.517521 11.643083 27 6 0 0.004333 7.043572 12.880739 28 6 0 0.282829 8.386616 13.160068 29 6 0 0.896399 9.193137 12.195987 30 6 0 1.225012 8.657217 10.959803 31 6 0 -0.060399 8.936569 14.444097 32 1 0 4.301066 5.570764 0.434194 33 1 0 5.970537 8.826994 2.424542 34 1 0 0.817717 6.479346 4.673704 35 1 0 -0.478060 10.458564 4.597180 36 1 0 3.667887 8.390623 6.688346 37 1 0 0.377313 4.763375 9.315541 38 1 0 0.129595 5.472157 11.442403 39 1 0 -0.466153 6.422508 13.634577 40 1 0 1.110370 10.232211 12.420024 41 1 0 1.700249 9.271554 10.204356 42 1 0 5.298524 8.173806 4.816159 43 1 0 5.571037 6.420363 4.982519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112754 0.000000 3 F 5.953475 5.270516 0.000000 4 O 2.826562 4.942022 4.194709 0.000000 5 H 3.703208 5.099378 4.277191 0.977934 0.000000 6 N 7.603245 7.051559 3.896610 4.841596 4.147127 7 N 5.592797 6.024967 3.898262 2.770096 1.967939 8 N 5.644037 6.199933 2.868041 2.964834 2.542754 9 N 2.567434 5.642534 5.405702 4.190624 5.146635 10 N 9.355574 11.768556 12.385602 11.734428 12.703460 11 C 6.842603 6.551451 4.340662 4.042950 3.195914 12 C 6.909476 6.812979 2.884599 4.268629 3.795997 13 C 4.692510 6.144400 2.743052 2.420990 2.510330 14 C 3.351249 4.913492 2.964254 1.379831 1.912844 15 C 3.667888 3.697818 2.425960 2.479665 2.925503 16 C 3.524066 2.337961 3.592668 2.811665 3.146617 17 C 4.618398 1.340128 3.980822 4.138836 4.369264 18 C 5.544353 2.408805 3.569266 5.052494 5.324847 19 C 5.745515 3.563022 2.348516 4.834205 5.081103 20 C 5.089531 4.065813 1.350353 3.788113 4.036914 21 C 2.868366 4.858684 3.287819 2.400766 3.209203 22 C 1.744156 4.999237 4.711392 2.897270 3.853172 23 C 1.714746 5.954363 7.090696 4.492333 5.400895 24 C 2.544337 6.145729 6.715022 4.925366 5.887568 25 C 3.990143 7.181797 7.783839 6.380395 7.346503 26 C 4.704102 8.087987 9.118354 7.340036 8.292393 27 C 6.080046 9.175939 10.173208 8.675134 9.634578 28 C 6.766488 9.453901 10.071093 9.150081 10.118594 29 C 6.301432 8.702656 8.888086 8.409930 9.369519 30 C 4.984775 7.547518 7.664606 7.025160 7.983359 31 C 8.200489 10.720376 11.338269 10.581240 11.550127 32 H 7.355244 6.829689 5.304822 4.624432 3.686676 33 H 7.409140 7.283460 2.645078 4.952329 4.634893 34 H 2.936743 2.589537 4.465341 2.442852 2.777736 35 H 6.137799 2.691805 4.500754 6.010281 6.337987 36 H 3.746802 5.601662 3.115550 3.330551 4.068681 37 H 2.445985 6.533574 8.117859 5.261506 6.111749 38 H 4.425632 8.115732 9.442088 7.187693 8.107205 39 H 6.779939 9.955492 11.187302 9.467589 10.414212 40 H 7.129246 9.169769 9.041876 9.034073 9.976859 41 H 4.917900 7.102081 6.741507 6.579978 7.511047 42 H 5.279827 6.503940 2.253532 3.356070 3.545596 43 H 4.721272 6.969433 3.798881 2.592540 2.714138 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191238 6.624844 6.143114 0.000000 10 N 15.695941 14.237752 13.665489 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825357 15.431147 12 C 1.320420 2.198957 1.342420 7.192997 14.599600 13 C 3.609695 2.430551 1.454119 4.890614 12.329513 14 C 4.486904 2.878175 2.439437 3.775237 11.375942 15 C 4.932089 3.737522 3.277569 3.613910 11.001290 16 C 5.572778 4.240856 4.210750 4.032205 11.152853 17 C 6.167307 5.196814 5.145770 4.821192 11.389207 18 C 6.428452 5.860456 5.508021 5.077966 11.242637 19 C 5.632061 5.313757 4.699845 5.040474 11.474506 20 C 4.718770 4.221968 3.484208 4.549816 11.525551 21 C 5.785700 4.342546 3.762046 2.408836 9.953409 22 C 7.089237 5.399679 5.043877 1.299943 8.874827 23 C 9.190049 7.252019 7.174730 2.307193 7.768310 24 C 9.305661 7.567482 7.248439 1.377413 6.864476 25 C 10.635565 8.980049 8.574768 2.458903 5.389583 26 C 11.809496 10.034787 9.735407 3.740017 4.831800 27 C 13.046299 11.337762 10.970964 4.878487 3.509018 28 C 13.225436 11.689850 11.177902 5.072498 2.596077 29 C 12.197638 10.807785 10.191617 4.225046 3.510715 30 C 10.868237 9.433798 8.851367 2.839463 4.834405 31 C 14.588767 13.099155 12.550670 6.477383 1.157681 32 H 2.150120 2.100848 3.128380 8.584425 16.196231 33 H 2.150754 3.226493 2.129907 7.328676 14.507682 34 H 5.889651 4.234819 4.478550 4.133282 11.245711 35 H 7.476232 6.945030 6.585443 5.462177 10.934950 36 H 6.035508 4.889722 4.040666 2.560896 9.709127 37 H 10.047583 8.027826 8.066934 3.350035 7.731953 38 H 11.843737 9.940944 9.778417 4.093745 5.635767 39 H 13.956270 12.175587 11.874119 5.844511 3.486047 40 H 12.523182 11.289850 10.572932 4.860288 3.488925 41 H 10.092460 8.809181 8.125904 2.464080 5.654172 42 H 3.931476 3.305228 2.068794 4.940714 12.119314 43 H 4.148920 2.782559 2.084950 5.094630 12.401751 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539446 0.000000 14 C 4.065745 3.617667 1.516418 0.000000 15 C 4.669394 4.121856 2.677887 1.554085 0.000000 16 C 5.076671 5.054669 3.893788 2.587353 1.485037 17 C 5.804698 5.750666 4.986984 3.821156 2.457553 18 C 6.367313 5.878485 5.296794 4.361680 2.818461 19 C 5.790395 4.924673 4.472740 3.852773 2.412780 20 C 4.842362 3.857272 3.148129 2.661753 1.475209 21 C 5.490173 4.794196 2.596797 1.472554 1.574313 22 C 6.620574 6.175858 3.877932 2.617416 2.674255 23 C 8.505918 8.401521 6.079231 4.784840 4.870481 24 C 8.805467 8.377701 6.027453 4.829450 4.733789 25 C 10.207316 9.648566 7.302165 6.183552 5.979424 26 C 11.287303 10.867338 8.478207 7.327596 7.201184 27 C 12.581957 12.060362 9.681338 8.578761 8.381054 28 C 12.897489 12.167672 9.859681 8.845015 8.525967 29 C 11.973643 11.100829 8.876555 7.932145 7.531753 30 C 10.607210 9.795981 7.550103 6.561635 6.195928 31 C 14.298461 13.507458 11.221002 10.243214 9.889707 32 H 1.080209 3.134448 4.462125 4.884481 5.443175 33 H 3.150011 1.080287 2.876187 4.058926 4.419185 34 H 5.158973 5.481573 4.171700 2.768380 2.226662 35 H 7.438341 6.928355 6.317248 5.342632 3.791068 36 H 5.962897 4.893761 2.760783 2.185909 2.209895 37 H 9.275907 9.324066 7.023684 5.725011 5.841736 38 H 11.208077 10.977473 8.574753 7.378833 7.371373 39 H 13.433037 12.999608 10.596340 9.473774 9.322402 40 H 12.409224 11.385423 9.264889 8.416917 7.934620 41 H 9.933497 8.985724 6.839065 5.935690 5.484852 42 H 4.143982 2.665995 1.087397 2.175499 2.896541 43 H 3.893549 3.176326 1.093718 2.118320 3.545591 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416991 1.456502 0.000000 19 C 2.746064 2.359980 1.342005 0.000000 20 C 2.444957 2.738155 2.363421 1.328853 0.000000 21 C 2.636790 3.726958 4.044953 3.616466 2.649926 22 C 3.095911 4.133867 4.643436 4.573457 3.880566 23 C 4.720564 5.567112 6.300258 6.604452 6.139456 24 C 4.841455 5.576965 5.999944 6.180781 5.785554 25 C 6.105064 6.668331 6.902508 7.107743 6.857862 26 C 7.184195 7.737097 8.085371 8.398108 8.165711 27 C 8.393847 8.844618 9.059882 9.373604 9.231189 28 C 8.669926 9.021863 9.011167 9.236490 9.178272 29 C 7.809827 8.134499 7.976054 8.089125 8.044982 30 C 6.494098 6.916460 6.853582 6.941288 6.801747 31 C 10.038479 10.319841 10.226156 10.455898 10.464160 32 H 5.612732 6.269297 6.959939 6.533167 5.690515 33 H 5.522175 6.127736 6.006431 4.885312 3.868623 34 H 1.082889 2.109502 3.402441 3.828510 3.433376 35 H 3.300786 2.195729 1.088200 2.160755 3.330645 36 H 3.478941 4.381288 4.359029 3.684828 2.728065 37 H 5.538024 6.326393 7.149649 7.561299 7.141944 38 H 7.236456 7.864327 8.396446 8.771411 8.475793 39 H 9.260467 9.713326 10.000813 10.371253 10.228819 40 H 8.305111 8.541709 8.202181 8.234321 8.265173 41 H 5.936172 6.332421 6.118642 6.072606 5.934889 42 H 4.305810 5.242894 5.254453 4.231874 2.933975 43 H 4.676039 5.872259 6.281388 5.510299 4.188325 21 22 23 24 25 21 C 0.000000 22 C 1.477508 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097036 4.721658 3.024828 2.507392 1.400824 27 C 7.281680 5.973541 4.407830 3.778586 2.421881 28 C 7.448811 6.305959 5.209432 4.268415 2.793507 29 C 6.486409 5.516678 4.953249 3.764002 2.421446 30 C 5.125057 4.130578 3.771792 2.484878 1.400292 31 C 8.829909 7.726985 6.623697 5.706800 4.231903 32 H 6.320223 7.339356 9.052708 9.475913 10.908693 33 H 4.999403 6.450240 8.783479 8.595311 9.769733 34 H 2.968769 3.076147 4.279147 4.701668 6.052656 35 H 4.842934 5.244578 6.654014 6.264958 6.981850 36 H 1.085542 2.129428 4.483871 3.906918 4.937876 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291932 4.839899 2.725373 2.734147 2.161375 39 H 8.227246 6.869129 5.071573 4.655329 3.406622 40 H 6.949363 6.155326 5.896413 4.634550 3.406265 41 H 4.466918 3.730113 4.035694 2.673466 2.145541 42 H 2.752520 4.145136 6.480885 6.199316 7.341427 43 H 3.077330 4.102055 6.081183 6.113095 7.381787 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456683 3.724329 32 H 11.926384 13.249436 13.639029 12.769225 11.391959 33 H 11.047021 12.169973 12.157116 11.016446 9.767267 34 H 6.985950 8.266521 8.714480 7.997224 6.665137 35 H 8.114376 8.972860 8.842792 7.825108 6.828490 36 H 6.256495 7.319966 7.303548 6.217659 4.927885 37 H 2.914789 4.248417 5.283672 5.309351 4.310939 38 H 1.084729 2.133974 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874065 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149166 1.083494 42 H 8.599621 9.713050 9.737726 8.653300 7.387255 43 H 8.470746 9.682895 9.934969 9.031868 7.721358 31 32 33 34 35 31 C 0.000000 32 H 15.054182 0.000000 33 H 13.448193 4.165531 0.000000 34 H 10.112845 5.561716 6.092761 0.000000 35 H 9.972597 8.003817 6.997627 4.185579 0.000000 36 H 8.622636 6.889625 4.865454 3.979351 5.083132 37 H 6.626404 9.743000 9.761303 4.968417 7.445117 38 H 4.587855 11.772492 11.255814 6.877735 8.490617 39 H 2.672164 14.060653 13.148286 9.052558 9.897698 40 H 2.673249 13.250273 11.202925 8.612498 7.985689 41 H 4.602988 10.766437 8.885860 6.258067 6.131431 42 H 11.045228 5.193493 2.568674 4.792611 6.215866 43 H 11.294504 4.798114 3.534786 4.763706 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605907 2.255500 0.000000 39 H 8.319489 4.703002 2.462460 0.000000 40 H 6.540984 6.331142 4.957396 4.298186 0.000000 41 H 4.124314 4.781614 4.293615 4.957497 2.485961 42 H 2.492202 7.489579 8.827448 10.680031 8.921683 43 H 3.227034 6.963868 8.499323 10.550156 9.473343 41 42 43 41 H 0.000000 42 H 6.571553 0.000000 43 H 7.097878 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256884 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7044020769 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000034 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2165. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2466 1674. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2533. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2137 414. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001589 -0.000000466 -0.000000060 2 9 -0.000000647 -0.000002099 0.000000410 3 9 -0.000001841 0.000001318 0.000000080 4 8 0.000001072 0.000000659 -0.000000298 5 1 0.000001053 0.000000894 -0.000000275 6 7 -0.000000935 0.000002820 -0.000000603 7 7 0.000000807 0.000002006 -0.000000396 8 7 -0.000000470 0.000002451 -0.000000378 9 7 0.000000366 -0.000000360 -0.000000168 10 7 -0.000000256 -0.000002347 0.000000227 11 6 0.000000294 0.000001654 -0.000000334 12 6 -0.000000252 0.000001984 0.000000085 13 6 -0.000000127 0.000001972 -0.000000395 14 6 0.000000389 0.000001583 -0.000000248 15 6 -0.000000466 -0.000000159 -0.000000192 16 6 -0.000000519 -0.000000461 0.000000065 17 6 -0.000000775 -0.000000908 0.000000269 18 6 -0.000001751 -0.000001574 0.000000412 19 6 -0.000002088 0.000000215 0.000000034 20 6 -0.000001315 0.000000588 0.000000112 21 6 -0.000000212 0.000000478 0.000000394 22 6 0.000000457 0.000000204 0.000000017 23 6 0.000001661 -0.000000830 -0.000000174 24 6 0.000000787 -0.000000744 0.000000049 25 6 0.000000632 -0.000000929 0.000000208 26 6 0.000001355 -0.000001505 0.000000058 27 6 0.000001100 -0.000001433 0.000000424 28 6 0.000000143 -0.000002054 -0.000000037 29 6 -0.000000607 -0.000001212 0.000000516 30 6 -0.000000330 -0.000001122 0.000000075 31 6 0.000000050 -0.000001802 0.000000688 32 1 0.000000589 0.000001910 -0.000000545 33 1 -0.000001428 0.000002906 -0.000000383 34 1 0.000000521 -0.000000834 0.000000057 35 1 -0.000002131 -0.000001546 0.000000582 36 1 -0.000000534 0.000001151 -0.000000177 37 1 0.000002092 -0.000001423 0.000000068 38 1 0.000001989 -0.000001800 0.000000075 39 1 0.000001591 -0.000002229 0.000000203 40 1 -0.000001158 -0.000001084 0.000000287 41 1 -0.000000714 -0.000000482 0.000000072 42 1 -0.000000616 0.000002280 -0.000000307 43 1 0.000000636 0.000002330 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002906 RMS 0.000001106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000091 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= 2.86D-11 DEPred=-2.51D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.23346154D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36092 0.63908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 0.00000 -0.00000 2.55231 R10 2.49665 0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 -0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 -0.00000 -0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04145 -0.00000 0.00000 -0.00000 0.00000 2.04145 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86561 R19 2.05488 0.00000 -0.00000 0.00000 0.00000 2.05488 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.93679 -0.00000 -0.00000 -0.00000 -0.00000 2.93679 R22 2.78272 0.00000 -0.00000 0.00000 0.00000 2.78272 R23 2.80631 0.00000 -0.00000 0.00000 -0.00000 2.80631 R24 2.78774 0.00000 0.00000 0.00000 0.00000 2.78774 R25 2.97502 0.00000 0.00000 0.00000 0.00000 2.97502 R26 2.54363 -0.00000 -0.00000 -0.00000 -0.00000 2.54363 R27 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 R28 2.75239 -0.00000 -0.00000 0.00000 -0.00000 2.75239 R29 2.53602 0.00000 0.00000 -0.00000 0.00000 2.53602 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51117 0.00000 0.00000 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D91 0.00746 -0.00000 0.00000 -0.00000 0.00000 0.00747 D92 -3.12402 0.00000 0.00001 0.00000 0.00001 -3.12402 D93 3.13493 -0.00000 -0.00000 0.00000 -0.00000 3.13493 D94 -0.00541 -0.00000 -0.00000 0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14053 D99 3.12778 -0.00000 -0.00000 -0.00000 -0.00000 3.12777 D100 -0.00892 -0.00000 -0.00000 -0.00000 -0.00000 -0.00892 D101 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 -0.00000 -0.00000 -0.00000 3.13538 D104 -0.00335 -0.00000 -0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 -0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 -0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.069500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584622 5.330262 7.265207 2 9 0 -1.125421 7.963668 3.821212 3 9 0 3.877706 9.621053 3.833775 4 8 0 3.100385 5.639147 4.899512 5 1 0 3.273680 5.388920 3.970151 6 7 0 5.295568 7.402822 0.961023 7 7 0 4.412889 6.002088 2.487239 8 7 0 4.967172 7.072494 3.096495 9 7 0 2.037910 7.548863 8.475189 10 7 0 -0.336788 9.378605 15.477750 11 6 0 4.632047 6.248119 1.207814 12 6 0 5.484379 7.896141 2.171187 13 6 0 4.926703 7.188460 4.545417 14 6 0 3.519857 6.944324 5.056011 15 6 0 2.407635 8.020049 4.911254 16 6 0 1.048155 7.531983 4.566377 17 6 0 0.103977 8.391348 4.139979 18 6 0 0.340272 9.823165 4.264333 19 6 0 1.629384 10.191008 4.202186 20 6 0 2.656459 9.360466 4.347685 21 6 0 3.044766 7.597290 6.287409 22 6 0 2.261839 6.935270 7.351262 23 6 0 0.958166 5.544113 8.847033 24 6 0 1.299525 6.773129 9.341382 25 6 0 0.947518 7.316333 10.666804 26 6 0 0.338393 6.517508 11.643099 27 6 0 0.004373 7.043561 12.880755 28 6 0 0.282826 8.386616 13.160067 29 6 0 0.896356 9.193149 12.195969 30 6 0 1.224970 8.657228 10.959786 31 6 0 -0.060403 8.936571 14.444095 32 1 0 4.301054 5.570773 0.434187 33 1 0 5.970542 8.826985 2.424549 34 1 0 0.817716 6.479354 4.673697 35 1 0 -0.478041 10.458578 4.597188 36 1 0 3.667892 8.390614 6.688349 37 1 0 0.377292 4.763383 9.315536 38 1 0 0.129673 5.472134 11.442433 39 1 0 -0.466081 6.422488 13.634606 40 1 0 1.110294 10.232233 12.419993 41 1 0 1.700176 9.271574 10.204327 42 1 0 5.298532 8.173789 4.816163 43 1 0 5.571032 6.420342 4.982514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112756 0.000000 3 F 5.953473 5.270518 0.000000 4 O 2.826564 4.942021 4.194710 0.000000 5 H 3.703208 5.099373 4.277195 0.977934 0.000000 6 N 7.603247 7.051548 3.896612 4.841598 4.147130 7 N 5.592800 6.024961 3.898267 2.770099 1.967943 8 N 5.644039 6.199927 2.868043 2.964835 2.542757 9 N 2.567434 5.642538 5.405695 4.190624 5.146634 10 N 9.355573 11.768554 12.385591 11.734429 12.703460 11 C 6.842607 6.551442 4.340667 4.042952 3.195918 12 C 6.909477 6.812973 2.884600 4.268630 3.796000 13 C 4.692511 6.144398 2.743052 2.420990 2.510331 14 C 3.351250 4.913492 2.964253 1.379831 1.912845 15 C 3.667888 3.697818 2.425959 2.479665 2.925500 16 C 3.524068 2.337960 3.592670 2.811664 3.146612 17 C 4.618399 1.340128 3.980824 4.138836 4.369260 18 C 5.544351 2.408805 3.569267 5.052492 5.324843 19 C 5.745516 3.563023 2.348516 4.834205 5.081102 20 C 5.089530 4.065813 1.350353 3.788113 4.036914 21 C 2.868366 4.858685 3.287814 2.400765 3.209203 22 C 1.744156 4.999239 4.711386 2.897270 3.853171 23 C 1.714746 5.954365 7.090691 4.492334 5.400895 24 C 2.544337 6.145733 6.715014 4.925366 5.887567 25 C 3.990143 7.181800 7.783830 6.380396 7.346503 26 C 4.704102 8.088019 9.118347 7.340033 8.292391 27 C 6.080046 9.175966 10.173201 8.675132 9.634576 28 C 6.766487 9.453902 10.071082 9.150082 10.118594 29 C 6.301431 8.702630 8.888073 8.409933 9.369520 30 C 4.984773 7.547490 7.664593 7.025163 7.983360 31 C 8.200488 10.720376 11.338258 10.581241 11.550127 32 H 7.355249 6.829679 5.304827 4.624436 3.686681 33 H 7.409139 7.283453 2.645076 4.952328 4.634894 34 H 2.936747 2.589537 4.465342 2.442851 2.777730 35 H 6.137796 2.691805 4.500753 6.010279 6.337983 36 H 3.746803 5.601661 3.115540 3.330551 4.068681 37 H 2.445986 6.533573 8.117854 5.261508 6.111751 38 H 4.425633 8.115789 9.442084 7.187687 8.107201 39 H 6.779940 9.955535 11.187296 9.467586 10.414210 40 H 7.129245 9.169725 9.041861 9.034077 9.976861 41 H 4.917898 7.102026 6.741491 6.579983 7.511049 42 H 5.279828 6.503942 2.253532 3.356070 3.545597 43 H 4.721274 6.969431 3.798881 2.592538 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191236 6.624845 6.143114 0.000000 10 N 15.695939 14.237754 13.665489 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825357 15.431148 12 C 1.320421 2.198957 1.342420 7.192995 14.599599 13 C 3.609695 2.430551 1.454119 4.890615 12.329516 14 C 4.486903 2.878177 2.439436 3.775236 11.375943 15 C 4.932083 3.737520 3.277566 3.613910 11.001289 16 C 5.572771 4.240852 4.210745 4.032208 11.152853 17 C 6.167297 5.196809 5.145765 4.821195 11.389205 18 C 6.428442 5.860451 5.508015 5.077965 11.242631 19 C 5.632054 5.313755 4.699841 5.040473 11.474500 20 C 4.718766 4.221967 3.484206 4.549813 11.525545 21 C 5.785699 4.342547 3.762045 2.408835 9.953409 22 C 7.089236 5.399681 5.043877 1.299943 8.874827 23 C 9.190050 7.252022 7.174731 2.307193 7.768309 24 C 9.305659 7.567484 7.248439 1.377413 6.864475 25 C 10.635563 8.980051 8.574768 2.458903 5.389583 26 C 11.809492 10.034786 9.735401 3.740014 4.831800 27 C 13.046295 11.337762 10.970959 4.878485 3.509017 28 C 13.225434 11.689852 11.177902 5.072498 2.596077 29 C 12.197637 10.807789 10.191622 4.225048 3.510715 30 C 10.868236 9.433803 8.851372 2.839466 4.834405 31 C 14.588764 13.099157 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584426 16.196232 33 H 2.150754 3.226493 2.129907 7.328672 14.507679 34 H 5.889644 4.234814 4.478545 4.133287 11.245714 35 H 7.476222 6.945025 6.585437 5.462174 10.934940 36 H 6.035505 4.889723 4.040666 2.560895 9.709127 37 H 10.047585 8.027831 8.066936 3.350035 7.731951 38 H 11.843732 9.940940 9.778406 4.093740 5.635767 39 H 13.956266 12.175585 11.874112 5.844509 3.486047 40 H 12.523182 11.289856 10.572941 4.860291 3.488925 41 H 10.092460 8.809188 8.125914 2.464085 5.654173 42 H 3.931476 3.305228 2.068794 4.940714 12.119317 43 H 4.148919 2.782558 2.084950 5.094634 12.401760 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065746 3.617666 1.516418 0.000000 15 C 4.669391 4.121852 2.677887 1.554084 0.000000 16 C 5.076666 5.054664 3.893787 2.587353 1.485037 17 C 5.804691 5.750660 4.986983 3.821155 2.457553 18 C 6.367306 5.878479 5.296793 4.361678 2.818460 19 C 5.790391 4.924668 4.472741 3.852773 2.412781 20 C 4.842360 3.857269 3.148129 2.661753 1.475209 21 C 5.490173 4.794194 2.596798 1.472554 1.574314 22 C 6.620575 6.175856 3.877933 2.617416 2.674255 23 C 8.505921 8.401521 6.079232 4.784841 4.870481 24 C 8.805468 8.377700 6.027454 4.829450 4.733789 25 C 10.207317 9.648564 7.302166 6.183552 5.979424 26 C 11.287303 10.867332 8.478198 7.327593 7.201190 27 C 12.581957 12.060356 9.681332 8.578758 8.381059 28 C 12.897489 12.167670 9.859683 8.845015 8.525966 29 C 11.973644 11.100831 8.876566 7.932148 7.531747 30 C 10.607211 9.795983 7.550114 6.561639 6.195921 31 C 14.298461 13.507456 11.221004 10.243214 9.889706 32 H 1.080210 3.134448 4.462126 4.884483 5.443172 33 H 3.150011 1.080287 2.876186 4.058924 4.419180 34 H 5.158967 5.481568 4.171698 2.768380 2.226661 35 H 7.438334 6.928349 6.317247 5.342630 3.791067 36 H 5.962897 4.893759 2.760785 2.185909 2.209894 37 H 9.275911 9.324067 7.023686 5.725013 5.841736 38 H 11.208075 10.977462 8.574736 7.378826 7.371383 39 H 13.433037 12.999600 10.596329 9.473769 9.322410 40 H 12.409225 11.385428 9.264906 8.416922 7.934609 41 H 9.933498 8.985730 6.839086 5.935696 5.484837 42 H 4.143983 2.665994 1.087397 2.175499 2.896543 43 H 3.893547 3.176326 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746065 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726958 4.044952 3.616467 2.649925 22 C 3.095913 4.133868 4.643434 4.573456 3.880564 23 C 4.720566 5.567113 6.300255 6.604450 6.139453 24 C 4.841458 5.576967 5.999942 6.180779 5.785551 25 C 6.105066 6.668333 6.902505 7.107740 6.857858 26 C 7.184212 7.737120 8.085391 8.398121 8.165715 27 C 8.393862 8.844638 9.059898 9.373614 9.231191 28 C 8.669926 9.021862 9.011162 9.236485 9.178267 29 C 7.809814 8.134478 7.976027 8.089105 8.044969 30 C 6.494083 6.916435 6.853552 6.941266 6.801733 31 C 10.038480 10.319840 10.226150 10.455892 10.464154 32 H 5.612726 6.269289 6.959931 6.533162 5.690513 33 H 5.522169 6.127729 6.006423 4.885305 3.868618 34 H 1.082889 2.109502 3.402441 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160755 3.330644 36 H 3.478941 4.381287 4.359026 3.684825 2.728061 37 H 5.538024 6.326391 7.149644 7.561296 7.141941 38 H 7.236486 7.864370 8.396484 8.771435 8.475802 39 H 9.260489 9.713358 10.000841 10.371271 10.228826 40 H 8.305088 8.541672 8.202138 8.234288 8.265154 41 H 5.936142 6.332374 6.118588 6.072566 5.934866 42 H 4.305811 5.242896 5.254455 4.231878 2.933978 43 H 4.676038 5.872258 6.281388 5.510301 4.188326 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097032 4.721656 3.024830 2.507392 1.400824 27 C 7.281677 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209430 4.268415 2.793507 29 C 6.486411 5.516680 4.953247 3.764001 2.421446 30 C 5.125059 4.130579 3.771789 2.484877 1.400292 31 C 8.829909 7.726985 6.623696 5.706799 4.231903 32 H 6.320224 7.339358 9.052712 9.475916 10.908695 33 H 4.999400 6.450237 8.783477 8.595308 9.769729 34 H 2.968771 3.076151 4.279151 4.701673 6.052662 35 H 4.842932 5.244575 6.654010 6.264955 6.981845 36 H 1.085542 2.129428 4.483871 3.906918 4.937876 37 H 4.931126 3.482382 1.080023 2.211394 2.944255 38 H 6.291926 4.839895 2.725377 2.734146 2.161375 39 H 8.227242 6.869127 5.071575 4.655328 3.406622 40 H 6.949367 6.155328 5.896410 4.634550 3.406265 41 H 4.466923 3.730116 4.035690 2.673466 2.145541 42 H 2.752522 4.145136 6.480886 6.199316 7.341427 43 H 3.077333 4.102058 6.081186 6.113099 7.381791 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456683 3.724329 32 H 11.926387 13.249439 13.639030 12.769225 11.391959 33 H 11.047011 12.169964 12.157112 11.016447 9.767269 34 H 6.985969 8.266538 8.714484 7.997215 6.665126 35 H 8.114398 8.972879 8.842785 7.825073 6.828452 36 H 6.256488 7.319960 7.303548 6.217665 4.927892 37 H 2.914793 4.248419 5.283669 5.309346 4.310934 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874065 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392550 3.873379 3.395354 2.149167 1.083494 42 H 8.599610 9.713042 9.737727 8.653311 7.387267 43 H 8.470735 9.682888 9.934975 9.031888 7.721379 31 32 33 34 35 31 C 0.000000 32 H 15.054183 0.000000 33 H 13.448189 4.165531 0.000000 34 H 10.112848 5.561710 6.092755 0.000000 35 H 9.972588 8.003809 6.997620 4.185578 0.000000 36 H 8.622636 6.889626 4.865450 3.979352 5.083128 37 H 6.626401 9.743005 9.761302 4.968420 7.445110 38 H 4.587856 11.772495 11.255799 6.877767 8.490661 39 H 2.672164 14.060657 13.148274 9.052583 9.897732 40 H 2.673249 13.250272 11.202930 8.612480 7.985633 41 H 4.602988 10.766435 8.885867 6.258043 6.131363 42 H 11.045229 5.193493 2.568673 4.792611 6.215868 43 H 11.294512 4.798113 3.534787 4.763704 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605894 2.255512 0.000000 39 H 8.319480 4.703007 2.462461 0.000000 40 H 6.540995 6.331135 4.957396 4.298186 0.000000 41 H 4.124330 4.781607 4.293615 4.957497 2.485961 42 H 2.492204 7.489581 8.827428 10.680017 8.921702 43 H 3.227040 6.963874 8.499297 10.550140 9.473373 41 42 43 41 H 0.000000 42 H 6.571575 0.000000 43 H 7.097914 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256886 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7045604175 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000028 0.000023 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2296 1571. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2836 132. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001547 -0.000000401 -0.000000051 2 9 -0.000000670 -0.000002040 0.000000391 3 9 -0.000001741 0.000001354 -0.000000029 4 8 0.000001052 0.000000763 -0.000000224 5 1 0.000001136 0.000000920 -0.000000323 6 7 -0.000000637 0.000002435 -0.000000477 7 7 0.000000560 0.000001786 -0.000000523 8 7 -0.000000270 0.000002015 -0.000000235 9 7 0.000000255 -0.000000169 -0.000000094 10 7 -0.000000214 -0.000002271 0.000000378 11 6 0.000000249 0.000002050 -0.000000231 12 6 -0.000000592 0.000002602 -0.000000439 13 6 -0.000000054 0.000002027 -0.000000233 14 6 0.000000294 0.000001214 -0.000000154 15 6 -0.000000599 0.000000133 -0.000000047 16 6 -0.000000252 -0.000000590 0.000000120 17 6 -0.000000776 -0.000001062 0.000000311 18 6 -0.000001853 -0.000001226 0.000000380 19 6 -0.000002188 0.000000073 0.000000147 20 6 -0.000001295 0.000000394 0.000000126 21 6 -0.000000073 0.000000603 -0.000000017 22 6 0.000000526 0.000000096 -0.000000049 23 6 0.000001614 -0.000001014 -0.000000020 24 6 0.000000805 -0.000000786 -0.000000033 25 6 0.000000594 -0.000001054 0.000000194 26 6 0.000001202 -0.000001591 0.000000212 27 6 0.000001071 -0.000001577 0.000000252 28 6 0.000000162 -0.000001634 0.000000345 29 6 -0.000000560 -0.000001348 0.000000509 30 6 -0.000000216 -0.000000819 0.000000231 31 6 0.000000073 -0.000002127 0.000000067 32 1 0.000000618 0.000001911 -0.000000393 33 1 -0.000001336 0.000002939 -0.000000339 34 1 0.000000498 -0.000000730 0.000000077 35 1 -0.000002148 -0.000001602 0.000000499 36 1 -0.000000584 0.000001028 -0.000000160 37 1 0.000002174 -0.000001367 0.000000027 38 1 0.000001913 -0.000001674 0.000000054 39 1 0.000001528 -0.000002218 0.000000164 40 1 -0.000001090 -0.000001147 0.000000275 41 1 -0.000000688 -0.000000548 0.000000148 42 1 -0.000000615 0.000002259 -0.000000336 43 1 0.000000582 0.000002393 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002939 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 0.000000356 RMS 0.000000064 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= -2.55D-11 DEPred=-4.07D-11 R= 6.26D-01 Trust test= 6.26D-01 RLast= 9.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-7.29230119D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52252 0.47748 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 0.00000 -0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60750 0.00000 -0.00000 0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 0.00000 -0.00000 2.55952 R8 2.49523 0.00000 -0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 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-0.00131 D109 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 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=-1.763044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584637 5.330255 7.265213 2 9 0 -1.125420 7.963656 3.821216 3 9 0 3.877704 9.621053 3.833779 4 8 0 3.100391 5.639146 4.899512 5 1 0 3.273682 5.388920 3.970151 6 7 0 5.295561 7.402831 0.961020 7 7 0 4.412881 6.002096 2.487235 8 7 0 4.967169 7.072499 3.096492 9 7 0 2.037913 7.548862 8.475190 10 7 0 -0.336798 9.378612 15.477743 11 6 0 4.632037 6.248129 1.207810 12 6 0 5.484376 7.896146 2.171185 13 6 0 4.926705 7.188462 4.545415 14 6 0 3.519860 6.944323 5.056012 15 6 0 2.407636 8.020047 4.911257 16 6 0 1.048157 7.531977 4.566382 17 6 0 0.103978 8.391339 4.139982 18 6 0 0.340269 9.823156 4.264334 19 6 0 1.629380 10.191003 4.202187 20 6 0 2.656456 9.360464 4.347687 21 6 0 3.044771 7.597288 6.287410 22 6 0 2.261846 6.935267 7.351265 23 6 0 0.958179 5.544107 8.847039 24 6 0 1.299530 6.773127 9.341385 25 6 0 0.947520 7.316333 10.666804 26 6 0 0.338373 6.517515 11.643092 27 6 0 0.004351 7.043570 12.880746 28 6 0 0.282822 8.386620 13.160064 29 6 0 0.896372 9.193146 12.195974 30 6 0 1.224989 8.657223 10.959792 31 6 0 -0.060410 8.936577 14.444090 32 1 0 4.301040 5.570786 0.434182 33 1 0 5.970542 8.826989 2.424547 34 1 0 0.817720 6.479348 4.673705 35 1 0 -0.478046 10.458569 4.597186 36 1 0 3.667896 8.390613 6.688350 37 1 0 0.377310 4.763374 9.315543 38 1 0 0.129638 5.472145 11.442422 39 1 0 -0.466120 6.422502 13.634592 40 1 0 1.110324 10.232226 12.420002 41 1 0 1.700211 9.271564 10.204338 42 1 0 5.298534 8.173790 4.816162 43 1 0 5.571036 6.420344 4.982508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112761 0.000000 3 F 5.953473 5.270519 0.000000 4 O 2.826564 4.942019 4.194710 0.000000 5 H 3.703208 5.099367 4.277194 0.977934 0.000000 6 N 7.603248 7.051542 3.896611 4.841599 4.147131 7 N 5.592800 6.024949 3.898262 2.770099 1.967943 8 N 5.644039 6.199922 2.868041 2.964835 2.542757 9 N 2.567434 5.642535 5.405691 4.190625 5.146634 10 N 9.355574 11.768545 12.385584 11.734430 12.703460 11 C 6.842607 6.551430 4.340663 4.042953 3.195918 12 C 6.909478 6.812970 2.884601 4.268631 3.796002 13 C 4.692510 6.144396 2.743051 2.420989 2.510331 14 C 3.351250 4.913491 2.964252 1.379831 1.912845 15 C 3.667890 3.697818 2.425959 2.479665 2.925499 16 C 3.524071 2.337960 3.592670 2.811663 3.146608 17 C 4.618404 1.340128 3.980825 4.138834 4.369255 18 C 5.544357 2.408805 3.569267 5.052491 5.324838 19 C 5.745520 3.563024 2.348516 4.834205 5.081099 20 C 5.089532 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858686 3.287812 2.400765 3.209202 22 C 1.744156 4.999240 4.711385 2.897270 3.853171 23 C 1.714746 5.954368 7.090690 4.492334 5.400895 24 C 2.544337 6.145731 6.715012 4.925367 5.887568 25 C 3.990144 7.181796 7.783826 6.380397 7.346504 26 C 4.704103 8.088001 9.118343 7.340037 8.292393 27 C 6.080047 9.175949 10.173195 8.675135 9.634579 28 C 6.766488 9.453895 10.071076 9.150083 10.118594 29 C 6.301431 8.702635 8.888067 8.409932 9.369520 30 C 4.984774 7.547498 7.664588 7.025162 7.983359 31 C 8.200489 10.720368 11.338251 10.581242 11.550127 32 H 7.355249 6.829663 5.304822 4.624436 3.686681 33 H 7.409140 7.283455 2.645079 4.952330 4.634896 34 H 2.936748 2.589537 4.465344 2.442850 2.777727 35 H 6.137803 2.691805 4.500753 6.010279 6.337978 36 H 3.746803 5.601663 3.115538 3.330551 4.068681 37 H 2.445986 6.533578 8.117853 5.261508 6.111751 38 H 4.425633 8.115761 9.442080 7.187693 8.107205 39 H 6.779940 9.955510 11.187290 9.467590 10.414213 40 H 7.129245 9.169738 9.041855 9.034075 9.976859 41 H 4.917899 7.102046 6.741486 6.579980 7.511047 42 H 5.279827 6.503942 2.253531 3.356070 3.545597 43 H 4.721273 6.969429 3.798880 2.592537 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624844 6.143114 0.000000 10 N 15.695937 14.237753 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192996 14.599598 13 C 3.609695 2.430552 1.454119 4.890617 12.329518 14 C 4.486903 2.878175 2.439436 3.775237 11.375942 15 C 4.932082 3.737515 3.277564 3.613907 11.001284 16 C 5.572769 4.240844 4.210742 4.032205 11.152845 17 C 6.167292 5.196798 5.145760 4.821193 11.389197 18 C 6.428435 5.860439 5.508010 5.077964 11.242624 19 C 5.632047 5.313744 4.699837 5.040473 11.474494 20 C 4.718762 4.221960 3.484203 4.549810 11.525539 21 C 5.785698 4.342545 3.762044 2.408835 9.953409 22 C 7.089236 5.399680 5.043877 1.299943 8.874827 23 C 9.190050 7.252022 7.174731 2.307193 7.768310 24 C 9.305660 7.567484 7.248440 1.377413 6.864475 25 C 10.635563 8.980050 8.574769 2.458903 5.389583 26 C 11.809494 10.034789 9.735406 3.740016 4.831799 27 C 13.046297 11.337764 10.970963 4.878486 3.509017 28 C 13.225432 11.689851 11.177902 5.072498 2.596077 29 C 12.197634 10.807786 10.191619 4.225047 3.510715 30 C 10.868233 9.433799 8.851369 2.839464 4.834405 31 C 14.588762 13.099156 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584424 16.196229 33 H 2.150754 3.226493 2.129907 7.328673 14.507679 34 H 5.889644 4.234809 4.478544 4.133282 11.245706 35 H 7.476214 6.945014 6.585432 5.462175 10.934934 36 H 6.035504 4.889722 4.040665 2.560896 9.709128 37 H 10.047586 8.027830 8.066936 3.350035 7.731952 38 H 11.843736 9.940945 9.778414 4.093743 5.635767 39 H 13.956268 12.175588 11.874118 5.844510 3.486046 40 H 12.523177 11.289851 10.572935 4.860289 3.488925 41 H 10.092455 8.809182 8.125908 2.464082 5.654172 42 H 3.931476 3.305228 2.068794 4.940715 12.119319 43 H 4.148919 2.782560 2.084950 5.094638 12.401767 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065745 3.617667 1.516418 0.000000 15 C 4.669387 4.121853 2.677887 1.554085 0.000000 16 C 5.076659 5.054664 3.893787 2.587352 1.485037 17 C 5.804680 5.750658 4.986982 3.821155 2.457553 18 C 6.367294 5.878475 5.296793 4.361678 2.818461 19 C 5.790380 4.924666 4.472741 3.852774 2.412781 20 C 4.842353 3.857268 3.148129 2.661753 1.475209 21 C 5.490171 4.794195 2.596798 1.472554 1.574314 22 C 6.620574 6.175857 3.877934 2.617416 2.674255 23 C 8.505921 8.401522 6.079232 4.784841 4.870481 24 C 8.805468 8.377701 6.027456 4.829451 4.733787 25 C 10.207316 9.648564 7.302169 6.183552 5.979421 26 C 11.287304 10.867336 8.478206 7.327595 7.201184 27 C 12.581957 12.060360 9.681339 8.578760 8.381053 28 C 12.897488 12.167670 9.859686 8.845015 8.525962 29 C 11.973640 11.100828 8.876564 7.932147 7.531745 30 C 10.607208 9.795980 7.550112 6.561637 6.195920 31 C 14.298459 13.507456 11.221007 10.243214 9.889701 32 H 1.080210 3.134448 4.462126 4.884481 5.443166 33 H 3.150011 1.080287 2.876186 4.058926 4.419183 34 H 5.158963 5.481569 4.171697 2.768380 2.226661 35 H 7.438321 6.928345 6.317247 5.342630 3.791067 36 H 5.962895 4.893759 2.760785 2.185908 2.209894 37 H 9.275911 9.324068 7.023686 5.725013 5.841736 38 H 11.208079 10.977469 8.574748 7.378831 7.371377 39 H 13.433038 12.999605 10.596338 9.473773 9.322403 40 H 12.409220 11.385423 9.264901 8.416919 7.934608 41 H 9.933493 8.985724 6.839078 5.935692 5.484839 42 H 4.143982 2.665994 1.087397 2.175499 2.896544 43 H 3.893548 3.176324 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726960 4.044955 3.616469 2.649925 22 C 3.095912 4.133870 4.643437 4.573458 3.880564 23 C 4.720566 5.567115 6.300259 6.604453 6.139454 24 C 4.841455 5.576966 5.999942 6.180779 5.785549 25 C 6.105062 6.668329 6.902503 7.107738 6.857855 26 C 7.184201 7.737107 8.085379 8.398112 8.165709 27 C 8.393850 8.844624 9.059885 9.373604 9.231184 28 C 8.669920 9.021856 9.011157 9.236481 9.178262 29 C 7.809813 8.134481 7.976032 8.089107 8.044967 30 C 6.494084 6.916441 6.853560 6.941271 6.801733 31 C 10.038473 10.319833 10.226144 10.455887 10.464148 32 H 5.612718 6.269275 6.959915 6.533148 5.690504 33 H 5.522172 6.127731 6.006425 4.885307 3.868621 34 H 1.082889 2.109502 3.402440 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381289 4.359029 3.684828 2.728062 37 H 5.538026 6.326395 7.149650 7.561299 7.141942 38 H 7.236470 7.864349 8.396465 8.771422 8.475795 39 H 9.260474 9.713338 10.000822 10.371257 10.228817 40 H 8.305092 8.541682 8.202149 8.234295 8.265153 41 H 5.936150 6.332390 6.118607 6.072579 5.934869 42 H 4.305812 5.242896 5.254456 4.231879 2.933979 43 H 4.676037 5.872257 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097034 4.721657 3.024830 2.507392 1.400824 27 C 7.281678 5.973541 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209431 4.268415 2.793507 29 C 6.486409 5.516679 4.953249 3.764002 2.421446 30 C 5.125058 4.130578 3.771791 2.484878 1.400292 31 C 8.829908 7.726985 6.623697 5.706799 4.231903 32 H 6.320222 7.339356 9.052712 9.475914 10.908693 33 H 4.999401 6.450239 8.783479 8.595309 9.769731 34 H 2.968769 3.076149 4.279149 4.701668 6.052655 35 H 4.842935 5.244579 6.654015 6.264956 6.981844 36 H 1.085542 2.129428 4.483871 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291929 4.839897 2.725376 2.734147 2.161375 39 H 8.227244 6.869129 5.071575 4.655329 3.406622 40 H 6.949364 6.155326 5.896412 4.634550 3.406265 41 H 4.466919 3.730114 4.035692 2.673466 2.145541 42 H 2.752522 4.145137 6.480886 6.199317 7.341429 43 H 3.077334 4.102060 6.081188 6.113103 7.381797 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249438 13.639027 12.769221 11.391955 33 H 11.047016 12.169968 12.157113 11.016444 9.767266 34 H 6.985957 8.266526 8.714476 7.997213 6.665126 35 H 8.114384 8.972864 8.842780 7.825081 6.828464 36 H 6.256492 7.319964 7.303549 6.217663 4.927889 37 H 2.914792 4.248419 5.283671 5.309349 4.310936 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599617 9.713048 9.737729 8.653308 7.387264 43 H 8.470749 9.682901 9.934983 9.031888 7.721378 31 32 33 34 35 31 C 0.000000 32 H 15.054180 0.000000 33 H 13.448190 4.165531 0.000000 34 H 10.112840 5.561705 6.092759 0.000000 35 H 9.972582 8.003792 6.997621 4.185578 0.000000 36 H 8.622636 6.889623 4.865451 3.979351 5.083133 37 H 6.626403 9.743005 9.761303 4.968419 7.445117 38 H 4.587856 11.772497 11.255808 6.877750 8.490639 39 H 2.672164 14.060656 13.148280 9.052567 9.897710 40 H 2.673248 13.250267 11.202925 8.612481 7.985649 41 H 4.602988 10.766430 8.885861 6.258048 6.131389 42 H 11.045231 5.193493 2.568673 4.792611 6.215870 43 H 11.294519 4.798115 3.534785 4.763702 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605901 2.255507 0.000000 39 H 8.319485 4.703005 2.462461 0.000000 40 H 6.540990 6.331138 4.957396 4.298185 0.000000 41 H 4.124323 4.781610 4.293615 4.957497 2.485961 42 H 2.492204 7.489580 8.827440 10.680026 8.921695 43 H 3.227042 6.963874 8.499317 10.550157 9.473369 41 42 43 41 H 0.000000 42 H 6.571566 0.000000 43 H 7.097905 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256889 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7048019655 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000024 -0.000016 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1769 1243. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2743 1774. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001577 -0.000000376 -0.000000127 2 9 -0.000000626 -0.000002018 0.000000402 3 9 -0.000001745 0.000001327 -0.000000019 4 8 0.000001014 0.000000738 -0.000000176 5 1 0.000001133 0.000000929 -0.000000317 6 7 -0.000000594 0.000002607 -0.000000371 7 7 0.000000596 0.000001864 -0.000000241 8 7 -0.000000098 0.000002285 -0.000000490 9 7 0.000000222 -0.000000225 0.000000041 10 7 -0.000000199 -0.000002273 0.000000385 11 6 0.000000233 0.000001945 -0.000000463 12 6 -0.000000725 0.000002422 -0.000000157 13 6 -0.000000004 0.000001999 -0.000000403 14 6 0.000000321 0.000001236 -0.000000224 15 6 -0.000000528 0.000000180 -0.000000116 16 6 -0.000000288 -0.000000571 0.000000119 17 6 -0.000000852 -0.000001096 0.000000297 18 6 -0.000001747 -0.000001186 0.000000355 19 6 -0.000002015 -0.000000152 0.000000220 20 6 -0.000001513 0.000000563 0.000000074 21 6 -0.000000142 0.000000583 0.000000065 22 6 0.000000516 0.000000019 -0.000000097 23 6 0.000001580 -0.000000879 -0.000000007 24 6 0.000000827 -0.000000751 0.000000101 25 6 0.000000628 -0.000001061 0.000000108 26 6 0.000001302 -0.000001542 0.000000121 27 6 0.000001079 -0.000001848 0.000000236 28 6 0.000000192 -0.000001767 0.000000205 29 6 -0.000000477 -0.000001180 0.000000228 30 6 -0.000000276 -0.000000937 0.000000132 31 6 -0.000000072 -0.000001937 0.000000481 32 1 0.000000603 0.000001868 -0.000000430 33 1 -0.000001380 0.000002816 -0.000000395 34 1 0.000000499 -0.000000781 0.000000076 35 1 -0.000002199 -0.000001576 0.000000534 36 1 -0.000000564 0.000001058 -0.000000152 37 1 0.000002150 -0.000001375 0.000000026 38 1 0.000001973 -0.000001706 0.000000094 39 1 0.000001579 -0.000002242 0.000000233 40 1 -0.000001149 -0.000001052 0.000000294 41 1 -0.000000766 -0.000000523 0.000000160 42 1 -0.000000625 0.000002210 -0.000000327 43 1 0.000000558 0.000002404 -0.000000475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002816 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 0.000000189 RMS 0.000000039 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= -5.00D-12 DEPred=-1.76D-11 R= 2.84D-01 Trust test= 2.84D-01 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.63667751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56168 0.43832 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 -0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 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0.00000 0.00000 0.00747 D92 -3.12402 0.00000 0.00000 0.00000 0.00000 -3.12402 D93 3.13493 -0.00000 -0.00000 -0.00000 -0.00000 3.13493 D94 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14053 D99 3.12777 -0.00000 -0.00000 -0.00000 -0.00000 3.12777 D100 -0.00892 -0.00000 -0.00000 -0.00000 -0.00000 -0.00892 D101 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 -0.00000 0.00000 -0.00000 3.13538 D104 -0.00335 -0.00000 -0.00000 0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.084097D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584632 5.330257 7.265211 2 9 0 -1.125420 7.963660 3.821213 3 9 0 3.877706 9.621053 3.833781 4 8 0 3.100389 5.639146 4.899513 5 1 0 3.273680 5.388920 3.970151 6 7 0 5.295562 7.402829 0.961021 7 7 0 4.412882 6.002095 2.487236 8 7 0 4.967169 7.072497 3.096493 9 7 0 2.037912 7.548862 8.475190 10 7 0 -0.336796 9.378610 15.477745 11 6 0 4.632038 6.248127 1.207811 12 6 0 5.484377 7.896144 2.171186 13 6 0 4.926704 7.188460 4.545416 14 6 0 3.519860 6.944323 5.056012 15 6 0 2.407636 8.020047 4.911256 16 6 0 1.048157 7.531979 4.566381 17 6 0 0.103978 8.391342 4.139980 18 6 0 0.340272 9.823159 4.264333 19 6 0 1.629382 10.191005 4.202186 20 6 0 2.656458 9.360465 4.347687 21 6 0 3.044769 7.597288 6.287410 22 6 0 2.261844 6.935268 7.351264 23 6 0 0.958174 5.544109 8.847037 24 6 0 1.299528 6.773128 9.341384 25 6 0 0.947519 7.316333 10.666804 26 6 0 0.338382 6.517512 11.643095 27 6 0 0.004360 7.043566 12.880750 28 6 0 0.282823 8.386619 13.160065 29 6 0 0.896365 9.193148 12.195972 30 6 0 1.224981 8.657225 10.959789 31 6 0 -0.060408 8.936575 14.444092 32 1 0 4.301042 5.570785 0.434182 33 1 0 5.970543 8.826988 2.424549 34 1 0 0.817719 6.479349 4.673702 35 1 0 -0.478043 10.458572 4.597186 36 1 0 3.667895 8.390613 6.688350 37 1 0 0.377303 4.763377 9.315541 38 1 0 0.129653 5.472141 11.442427 39 1 0 -0.466104 6.422497 13.634598 40 1 0 1.110311 10.232229 12.419998 41 1 0 1.700196 9.271568 10.204333 42 1 0 5.298535 8.173788 4.816163 43 1 0 5.571035 6.420341 4.982509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112760 0.000000 3 F 5.953472 5.270520 0.000000 4 O 2.826563 4.942019 4.194710 0.000000 5 H 3.703207 5.099367 4.277195 0.977934 0.000000 6 N 7.603247 7.051541 3.896612 4.841599 4.147131 7 N 5.592800 6.024950 3.898263 2.770099 1.967944 8 N 5.644038 6.199922 2.868041 2.964835 2.542758 9 N 2.567434 5.642537 5.405691 4.190625 5.146634 10 N 9.355574 11.768549 12.385585 11.734429 12.703459 11 C 6.842607 6.551430 4.340664 4.042953 3.195919 12 C 6.909477 6.812969 2.884601 4.268631 3.796002 13 C 4.692510 6.144397 2.743051 2.420989 2.510331 14 C 3.351250 4.913491 2.964252 1.379831 1.912845 15 C 3.667889 3.697818 2.425959 2.479665 2.925499 16 C 3.524070 2.337960 3.592670 2.811663 3.146608 17 C 4.618403 1.340128 3.980825 4.138834 4.369255 18 C 5.544355 2.408805 3.569267 5.052491 5.324838 19 C 5.745519 3.563024 2.348516 4.834205 5.081100 20 C 5.089531 4.065813 1.350353 3.788113 4.036913 21 C 2.868366 4.858686 3.287812 2.400765 3.209202 22 C 1.744156 4.999241 4.711384 2.897270 3.853171 23 C 1.714746 5.954368 7.090689 4.492334 5.400895 24 C 2.544337 6.145733 6.715011 4.925366 5.887567 25 C 3.990144 7.181799 7.783826 6.380396 7.346503 26 C 4.704103 8.088010 9.118343 7.340035 8.292392 27 C 6.080047 9.175957 10.173195 8.675134 9.634578 28 C 6.766487 9.453898 10.071076 9.150082 10.118594 29 C 6.301431 8.702634 8.888067 8.409932 9.369520 30 C 4.984774 7.547495 7.664588 7.025162 7.983359 31 C 8.200488 10.720372 11.338252 10.581241 11.550127 32 H 7.355249 6.829664 5.304824 4.624437 3.686682 33 H 7.409140 7.283453 2.645078 4.952329 4.634896 34 H 2.936748 2.589537 4.465343 2.442850 2.777727 35 H 6.137801 2.691805 4.500753 6.010278 6.337978 36 H 3.746803 5.601663 3.115536 3.330551 4.068681 37 H 2.445986 6.533576 8.117852 5.261508 6.111750 38 H 4.425633 8.115774 9.442080 7.187690 8.107203 39 H 6.779940 9.955521 11.187290 9.467588 10.414211 40 H 7.129245 9.169733 9.041855 9.034076 9.976859 41 H 4.917898 7.102039 6.741486 6.579981 7.511047 42 H 5.279827 6.503942 2.253531 3.356070 3.545597 43 H 4.721273 6.969429 3.798881 2.592537 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624844 6.143114 0.000000 10 N 15.695937 14.237753 13.665489 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825356 15.431145 12 C 1.320421 2.198957 1.342420 7.192995 14.599598 13 C 3.609695 2.430552 1.454119 4.890617 12.329518 14 C 4.486903 2.878175 2.439436 3.775236 11.375942 15 C 4.932082 3.737515 3.277564 3.613908 11.001286 16 C 5.572768 4.240845 4.210742 4.032206 11.152848 17 C 6.167291 5.196799 5.145760 4.821194 11.389201 18 C 6.428434 5.860440 5.508010 5.077965 11.242627 19 C 5.632046 5.313746 4.699837 5.040473 11.474496 20 C 4.718762 4.221961 3.484203 4.549811 11.525540 21 C 5.785698 4.342545 3.762044 2.408835 9.953409 22 C 7.089236 5.399680 5.043877 1.299943 8.874827 23 C 9.190050 7.252022 7.174731 2.307193 7.768310 24 C 9.305659 7.567484 7.248440 1.377413 6.864475 25 C 10.635562 8.980050 8.574768 2.458903 5.389583 26 C 11.809493 10.034788 9.735404 3.740015 4.831799 27 C 13.046296 11.337763 10.970962 4.878486 3.509017 28 C 13.225432 11.689851 11.177902 5.072498 2.596077 29 C 12.197635 10.807787 10.191620 4.225047 3.510715 30 C 10.868234 9.433800 8.851370 2.839465 4.834405 31 C 14.588762 13.099156 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584424 16.196229 33 H 2.150754 3.226493 2.129907 7.328672 14.507678 34 H 5.889643 4.234809 4.478544 4.133284 11.245709 35 H 7.476214 6.945015 6.585432 5.462175 10.934937 36 H 6.035504 4.889722 4.040665 2.560895 9.709128 37 H 10.047585 8.027831 8.066936 3.350035 7.731951 38 H 11.843734 9.940943 9.778411 4.093742 5.635767 39 H 13.956267 12.175587 11.874115 5.844509 3.486046 40 H 12.523178 11.289853 10.572937 4.860290 3.488925 41 H 10.092456 8.809183 8.125910 2.464083 5.654172 42 H 3.931476 3.305228 2.068794 4.940715 12.119318 43 H 4.148919 2.782559 2.084950 5.094638 12.401766 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065745 3.617667 1.516418 0.000000 15 C 4.669387 4.121852 2.677887 1.554084 0.000000 16 C 5.076659 5.054663 3.893787 2.587352 1.485037 17 C 5.804680 5.750657 4.986982 3.821155 2.457553 18 C 6.367294 5.878475 5.296793 4.361678 2.818460 19 C 5.790381 4.924665 4.472741 3.852774 2.412781 20 C 4.842353 3.857268 3.148129 2.661753 1.475209 21 C 5.490172 4.794194 2.596799 1.472554 1.574314 22 C 6.620574 6.175857 3.877934 2.617416 2.674255 23 C 8.505921 8.401521 6.079232 4.784841 4.870481 24 C 8.805468 8.377700 6.027455 4.829451 4.733788 25 C 10.207316 9.648564 7.302168 6.183552 5.979422 26 C 11.287303 10.867334 8.478203 7.327594 7.201186 27 C 12.581957 12.060358 9.681336 8.578760 8.381055 28 C 12.897488 12.167669 9.859685 8.845015 8.525963 29 C 11.973641 11.100829 8.876565 7.932147 7.531745 30 C 10.607208 9.795981 7.550113 6.561637 6.195920 31 C 14.298459 13.507455 11.221006 10.243214 9.889703 32 H 1.080210 3.134448 4.462126 4.884482 5.443166 33 H 3.150011 1.080287 2.876186 4.058925 4.419182 34 H 5.158963 5.481568 4.171697 2.768380 2.226661 35 H 7.438322 6.928345 6.317247 5.342630 3.791067 36 H 5.962895 4.893758 2.760786 2.185908 2.209894 37 H 9.275912 9.324067 7.023686 5.725013 5.841736 38 H 11.208077 10.977466 8.574743 7.378829 7.371379 39 H 13.433037 12.999602 10.596335 9.473771 9.322405 40 H 12.409221 11.385424 9.264903 8.416920 7.934608 41 H 9.933494 8.985726 6.839082 5.935693 5.484837 42 H 4.143982 2.665994 1.087397 2.175499 2.896545 43 H 3.893548 3.176325 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726960 4.044954 3.616468 2.649925 22 C 3.095913 4.133870 4.643437 4.573458 3.880564 23 C 4.720566 5.567115 6.300258 6.604452 6.139453 24 C 4.841457 5.576967 5.999943 6.180780 5.785549 25 C 6.105064 6.668331 6.902505 7.107739 6.857856 26 C 7.184206 7.737113 8.085385 8.398116 8.165711 27 C 8.393855 8.844630 9.059891 9.373608 9.231187 28 C 8.669922 9.021859 9.011160 9.236483 9.178263 29 C 7.809813 8.134480 7.976030 8.089106 8.044967 30 C 6.494083 6.916439 6.853557 6.941269 6.801732 31 C 10.038475 10.319836 10.226146 10.455889 10.464150 32 H 5.612718 6.269276 6.959916 6.533150 5.690505 33 H 5.522171 6.127729 6.006423 4.885306 3.868619 34 H 1.082889 2.109502 3.402440 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381288 4.359028 3.684827 2.728061 37 H 5.538025 6.326394 7.149648 7.561298 7.141941 38 H 7.236477 7.864358 8.396473 8.771428 8.475797 39 H 9.260481 9.713347 10.000831 10.371263 10.228820 40 H 8.305090 8.541678 8.202144 8.234292 8.265152 41 H 5.936146 6.332384 6.118599 6.072573 5.934867 42 H 4.305812 5.242897 5.254457 4.231880 2.933980 43 H 4.676037 5.872257 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097033 4.721657 3.024830 2.507392 1.400824 27 C 7.281678 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209431 4.268415 2.793507 29 C 6.486410 5.516679 4.953248 3.764002 2.421446 30 C 5.125058 4.130578 3.771790 2.484877 1.400292 31 C 8.829908 7.726985 6.623697 5.706799 4.231903 32 H 6.320222 7.339357 9.052712 9.475914 10.908694 33 H 4.999401 6.450238 8.783478 8.595308 9.769730 34 H 2.968770 3.076150 4.279150 4.701670 6.052658 35 H 4.842934 5.244578 6.654014 6.264956 6.981845 36 H 1.085542 2.129428 4.483871 3.906919 4.937876 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291928 4.839896 2.725377 2.734146 2.161375 39 H 8.227243 6.869128 5.071575 4.655328 3.406622 40 H 6.949365 6.155327 5.896411 4.634549 3.406265 41 H 4.466920 3.730114 4.035691 2.673466 2.145541 42 H 2.752522 4.145137 6.480886 6.199317 7.341428 43 H 3.077335 4.102060 6.081188 6.113102 7.381796 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926387 13.249438 13.639028 12.769222 11.391956 33 H 11.047014 12.169966 12.157112 11.016445 9.767267 34 H 6.985962 8.266531 8.714479 7.997214 6.665125 35 H 8.114391 8.972871 8.842783 7.825078 6.828460 36 H 6.256490 7.319962 7.303549 6.217664 4.927891 37 H 2.914792 4.248419 5.283671 5.309348 4.310935 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599615 9.713046 9.737728 8.653310 7.387266 43 H 8.470745 9.682897 9.934981 9.031890 7.721380 31 32 33 34 35 31 C 0.000000 32 H 15.054180 0.000000 33 H 13.448189 4.165531 0.000000 34 H 10.112842 5.561704 6.092757 0.000000 35 H 9.972585 8.003793 6.997619 4.185578 0.000000 36 H 8.622636 6.889624 4.865450 3.979351 5.083131 37 H 6.626402 9.743005 9.761303 4.968420 7.445115 38 H 4.587856 11.772496 11.255804 6.877757 8.490649 39 H 2.672164 14.060656 13.148277 9.052573 9.897720 40 H 2.673248 13.250268 11.202926 8.612480 7.985643 41 H 4.602988 10.766431 8.885863 6.258045 6.131379 42 H 11.045231 5.193493 2.568673 4.792612 6.215870 43 H 11.294518 4.798114 3.534786 4.763702 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605898 2.255509 0.000000 39 H 8.319483 4.703006 2.462461 0.000000 40 H 6.540992 6.331137 4.957396 4.298185 0.000000 41 H 4.124326 4.781609 4.293615 4.957497 2.485961 42 H 2.492204 7.489581 8.827435 10.680022 8.921699 43 H 3.227043 6.963874 8.499310 10.550152 9.473373 41 42 43 41 H 0.000000 42 H 6.571571 0.000000 43 H 7.097911 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256889 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7048001892 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000008 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1925. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2460 1742. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1925. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2837 1758. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001596 -0.000000370 -0.000000117 2 9 -0.000000624 -0.000002008 0.000000404 3 9 -0.000001751 0.000001322 -0.000000037 4 8 0.000001047 0.000000736 -0.000000208 5 1 0.000001121 0.000000940 -0.000000295 6 7 -0.000000541 0.000002611 -0.000000352 7 7 0.000000602 0.000001934 -0.000000138 8 7 -0.000000013 0.000002338 -0.000000541 9 7 0.000000188 -0.000000211 0.000000029 10 7 -0.000000221 -0.000002254 0.000000403 11 6 0.000000204 0.000001944 -0.000000585 12 6 -0.000000816 0.000002366 -0.000000054 13 6 0.000000026 0.000001982 -0.000000478 14 6 0.000000298 0.000001164 -0.000000237 15 6 -0.000000519 0.000000279 -0.000000091 16 6 -0.000000241 -0.000000587 0.000000136 17 6 -0.000000870 -0.000001154 0.000000300 18 6 -0.000001712 -0.000001085 0.000000351 19 6 -0.000001958 -0.000000281 0.000000239 20 6 -0.000001582 0.000000614 0.000000053 21 6 -0.000000148 0.000000602 0.000000028 22 6 0.000000512 -0.000000014 -0.000000113 23 6 0.000001614 -0.000000900 0.000000018 24 6 0.000000788 -0.000000724 0.000000130 25 6 0.000000644 -0.000001060 0.000000073 26 6 0.000001253 -0.000001513 0.000000136 27 6 0.000001036 -0.000001805 0.000000225 28 6 0.000000179 -0.000001741 0.000000251 29 6 -0.000000449 -0.000001226 0.000000273 30 6 -0.000000233 -0.000000946 0.000000176 31 6 -0.000000024 -0.000002000 0.000000365 32 1 0.000000585 0.000001859 -0.000000430 33 1 -0.000001384 0.000002783 -0.000000409 34 1 0.000000485 -0.000000775 0.000000078 35 1 -0.000002226 -0.000001581 0.000000530 36 1 -0.000000556 0.000001051 -0.000000133 37 1 0.000002156 -0.000001389 0.000000032 38 1 0.000001927 -0.000001698 0.000000079 39 1 0.000001544 -0.000002220 0.000000203 40 1 -0.000001114 -0.000001074 0.000000304 41 1 -0.000000728 -0.000000533 0.000000179 42 1 -0.000000639 0.000002203 -0.000000320 43 1 0.000000546 0.000002420 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002783 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 0.000000304 RMS 0.000000043 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= -5.46D-12 DEPred=-6.08D-12 R= 8.97D-01 Trust test= 8.97D-01 RLast= 2.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-2.41664787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61531 0.38469 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 -0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 -0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 -0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 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0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 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 0.000006 0.000004 NO Predicted change in Energy=-2.380349D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584640 5.330253 7.265214 2 9 0 -1.125419 7.963659 3.821222 3 9 0 3.877707 9.621052 3.833782 4 8 0 3.100391 5.639144 4.899512 5 1 0 3.273678 5.388920 3.970150 6 7 0 5.295558 7.402834 0.961018 7 7 0 4.412875 6.002099 2.487231 8 7 0 4.967167 7.072499 3.096490 9 7 0 2.037916 7.548860 8.475190 10 7 0 -0.336808 9.378617 15.477738 11 6 0 4.632030 6.248134 1.207806 12 6 0 5.484377 7.896145 2.171184 13 6 0 4.926706 7.188458 4.545413 14 6 0 3.519862 6.944321 5.056012 15 6 0 2.407639 8.020045 4.911258 16 6 0 1.048159 7.531977 4.566385 17 6 0 0.103979 8.391341 4.139987 18 6 0 0.340273 9.823157 4.264340 19 6 0 1.629384 10.191003 4.202192 20 6 0 2.656460 9.360463 4.347690 21 6 0 3.044774 7.597285 6.287411 22 6 0 2.261850 6.935265 7.351266 23 6 0 0.958181 5.544106 8.847039 24 6 0 1.299532 6.773125 9.341385 25 6 0 0.947521 7.316332 10.666804 26 6 0 0.338379 6.517514 11.643094 27 6 0 0.004354 7.043569 12.880747 28 6 0 0.282818 8.386622 13.160061 29 6 0 0.896364 9.193149 12.195969 30 6 0 1.224983 8.657225 10.959788 31 6 0 -0.060417 8.936580 14.444086 32 1 0 4.301029 5.570795 0.434177 33 1 0 5.970546 8.826986 2.424548 34 1 0 0.817721 6.479348 4.673706 35 1 0 -0.478041 10.458570 4.597196 36 1 0 3.667900 8.390610 6.688350 37 1 0 0.377310 4.763374 9.315543 38 1 0 0.129650 5.472142 11.442426 39 1 0 -0.466113 6.422501 13.634594 40 1 0 1.110310 10.232230 12.419995 41 1 0 1.700201 9.271566 10.204333 42 1 0 5.298537 8.173785 4.816161 43 1 0 5.571037 6.420338 4.982503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112761 0.000000 3 F 5.953473 5.270520 0.000000 4 O 2.826563 4.942019 4.194710 0.000000 5 H 3.703207 5.099365 4.277194 0.977934 0.000000 6 N 7.603249 7.051542 3.896609 4.841600 4.147134 7 N 5.592800 6.024944 3.898259 2.770099 1.967944 8 N 5.644039 6.199921 2.868039 2.964836 2.542759 9 N 2.567434 5.642532 5.405690 4.190625 5.146634 10 N 9.355574 11.768533 12.385581 11.734430 12.703460 11 C 6.842608 6.551427 4.340660 4.042954 3.195921 12 C 6.909478 6.812972 2.884601 4.268632 3.796004 13 C 4.692510 6.144397 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964252 1.379832 1.912845 15 C 3.667890 3.697818 2.425959 2.479664 2.925497 16 C 3.524071 2.337960 3.592671 2.811663 3.146606 17 C 4.618404 1.340128 3.980825 4.138834 4.369253 18 C 5.544355 2.408805 3.569267 5.052491 5.324836 19 C 5.745520 3.563024 2.348516 4.834205 5.081097 20 C 5.089532 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858686 3.287811 2.400765 3.209202 22 C 1.744156 4.999239 4.711384 2.897270 3.853171 23 C 1.714746 5.954365 7.090689 4.492334 5.400895 24 C 2.544337 6.145727 6.715010 4.925367 5.887567 25 C 3.990144 7.181789 7.783824 6.380397 7.346503 26 C 4.704103 8.087998 9.118341 7.340037 8.292393 27 C 6.080047 9.175944 10.173193 8.675135 9.634578 28 C 6.766488 9.453885 10.071074 9.150083 10.118594 29 C 6.301431 8.702622 8.888064 8.409933 9.369519 30 C 4.984774 7.547486 7.664585 7.025163 7.983359 31 C 8.200489 10.720356 11.338248 10.581242 11.550127 32 H 7.355250 6.829657 5.304819 4.624438 3.686683 33 H 7.409141 7.283458 2.645082 4.952331 4.634899 34 H 2.936749 2.589537 4.465344 2.442850 2.777724 35 H 6.137801 2.691805 4.500753 6.010278 6.337976 36 H 3.746803 5.601662 3.115536 3.330552 4.068682 37 H 2.445986 6.533574 8.117852 5.261509 6.111750 38 H 4.425633 8.115763 9.442079 7.187692 8.107204 39 H 6.779940 9.955507 11.187288 9.467590 10.414212 40 H 7.129245 9.169721 9.041851 9.034076 9.976858 41 H 4.917898 7.102031 6.741483 6.579981 7.511046 42 H 5.279827 6.503943 2.253533 3.356069 3.545598 43 H 4.721273 6.969429 3.798881 2.592536 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624843 6.143114 0.000000 10 N 15.695936 14.237753 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825355 15.431144 12 C 1.320421 2.198957 1.342420 7.192996 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329522 14 C 4.486903 2.878174 2.439436 3.775237 11.375943 15 C 4.932081 3.737511 3.277563 3.613907 11.001281 16 C 5.572768 4.240840 4.210741 4.032203 11.152840 17 C 6.167291 5.196793 5.145758 4.821190 11.389188 18 C 6.428433 5.860434 5.508008 5.077960 11.242613 19 C 5.632044 5.313739 4.699835 5.040470 11.474486 20 C 4.718760 4.221955 3.484201 4.549809 11.525534 21 C 5.785698 4.342544 3.762044 2.408835 9.953409 22 C 7.089236 5.399679 5.043877 1.299943 8.874827 23 C 9.190051 7.252022 7.174732 2.307193 7.768310 24 C 9.305660 7.567484 7.248440 1.377413 6.864475 25 C 10.635562 8.980050 8.574769 2.458903 5.389583 26 C 11.809494 10.034789 9.735406 3.740015 4.831799 27 C 13.046296 11.337764 10.970964 4.878486 3.509017 28 C 13.225432 11.689851 11.177903 5.072497 2.596077 29 C 12.197633 10.807786 10.191620 4.225047 3.510715 30 C 10.868232 9.433799 8.851370 2.839465 4.834405 31 C 14.588762 13.099156 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196227 33 H 2.150753 3.226493 2.129907 7.328674 14.507680 34 H 5.889644 4.234805 4.478543 4.133281 11.245701 35 H 7.476213 6.945008 6.585430 5.462169 10.934918 36 H 6.035503 4.889721 4.040665 2.560896 9.709129 37 H 10.047587 8.027831 8.066937 3.350035 7.731952 38 H 11.843736 9.940945 9.778414 4.093742 5.635767 39 H 13.956268 12.175588 11.874118 5.844509 3.486047 40 H 12.523176 11.289851 10.572937 4.860289 3.488925 41 H 10.092454 8.809181 8.125909 2.464083 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119322 43 H 4.148919 2.782560 2.084950 5.094641 12.401774 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617667 1.516418 0.000000 15 C 4.669383 4.121853 2.677887 1.554084 0.000000 16 C 5.076656 5.054665 3.893787 2.587352 1.485037 17 C 5.804676 5.750659 4.986982 3.821155 2.457553 18 C 6.367289 5.878476 5.296792 4.361678 2.818460 19 C 5.790375 4.924666 4.472741 3.852773 2.412781 20 C 4.842349 3.857268 3.148129 2.661753 1.475209 21 C 5.490171 4.794195 2.596799 1.472554 1.574314 22 C 6.620573 6.175857 3.877934 2.617416 2.674255 23 C 8.505922 8.401522 6.079233 4.784841 4.870480 24 C 8.805468 8.377701 6.027457 4.829451 4.733786 25 C 10.207316 9.648565 7.302171 6.183553 5.979420 26 C 11.287304 10.867336 8.478207 7.327595 7.201184 27 C 12.581957 12.060360 9.681340 8.578761 8.381052 28 C 12.897487 12.167670 9.859688 8.845016 8.525960 29 C 11.973639 11.100828 8.876568 7.932147 7.531742 30 C 10.607207 9.795980 7.550115 6.561637 6.195917 31 C 14.298458 13.507456 11.221010 10.243214 9.889699 32 H 1.080210 3.134448 4.462126 4.884481 5.443162 33 H 3.150011 1.080287 2.876186 4.058926 4.419185 34 H 5.158961 5.481570 4.171697 2.768380 2.226661 35 H 7.438317 6.928346 6.317246 5.342629 3.791066 36 H 5.962894 4.893758 2.760786 2.185909 2.209894 37 H 9.275912 9.324069 7.023687 5.725013 5.841735 38 H 11.208079 10.977469 8.574747 7.378831 7.371377 39 H 13.433038 12.999605 10.596339 9.473773 9.322402 40 H 12.409218 11.385423 9.264905 8.416920 7.934604 41 H 9.933491 8.985725 6.839083 5.935693 5.484835 42 H 4.143982 2.665994 1.087397 2.175499 2.896545 43 H 3.893549 3.176323 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726959 4.044953 3.616468 2.649925 22 C 3.095912 4.133869 4.643435 4.573457 3.880563 23 C 4.720564 5.567112 6.300255 6.604451 6.139452 24 C 4.841453 5.576962 5.999938 6.180776 5.785547 25 C 6.105059 6.668324 6.902497 7.107734 6.857853 26 C 7.184200 7.737104 8.085375 8.398110 8.165707 27 C 8.393848 8.844619 9.059879 9.373600 9.231182 28 C 8.669915 9.021848 9.011148 9.236474 9.178258 29 C 7.809807 8.134470 7.976019 8.089098 8.044962 30 C 6.494078 6.916431 6.853549 6.941262 6.801728 31 C 10.038468 10.319824 10.226133 10.455879 10.464144 32 H 5.612713 6.269270 6.959909 6.533142 5.690499 33 H 5.522175 6.127734 6.006428 4.885310 3.868623 34 H 1.082889 2.109502 3.402440 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330643 36 H 3.478941 4.381288 4.359027 3.684827 2.728061 37 H 5.538024 6.326392 7.149646 7.561297 7.141941 38 H 7.236472 7.864350 8.396464 8.771422 8.475794 39 H 9.260473 9.713336 10.000819 10.371255 10.228815 40 H 8.305083 8.541668 8.202133 8.234283 8.265147 41 H 5.936142 6.332378 6.118592 6.072568 5.934863 42 H 4.305813 5.242898 5.254457 4.231881 2.933981 43 H 4.676037 5.872257 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097034 4.721657 3.024830 2.507392 1.400824 27 C 7.281678 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209431 4.268415 2.793507 29 C 6.486409 5.516679 4.953248 3.764001 2.421446 30 C 5.125058 4.130578 3.771790 2.484877 1.400292 31 C 8.829908 7.726985 6.623697 5.706799 4.231903 32 H 6.320221 7.339356 9.052712 9.475914 10.908693 33 H 4.999402 6.450239 8.783479 8.595310 9.769731 34 H 2.968770 3.076149 4.279148 4.701667 6.052653 35 H 4.842933 5.244576 6.654010 6.264950 6.981835 36 H 1.085542 2.129428 4.483872 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291929 4.839897 2.725377 2.734147 2.161375 39 H 8.227244 6.869128 5.071575 4.655328 3.406622 40 H 6.949364 6.155326 5.896411 4.634549 3.406265 41 H 4.466919 3.730114 4.035691 2.673466 2.145541 42 H 2.752522 4.145137 6.480886 6.199318 7.341430 43 H 3.077336 4.102061 6.081190 6.113106 7.381801 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249438 13.639026 12.769219 11.391953 33 H 11.047016 12.169968 12.157114 11.016446 9.767268 34 H 6.985956 8.266525 8.714473 7.997208 6.665121 35 H 8.114379 8.972856 8.842767 7.825064 6.828448 36 H 6.256492 7.319964 7.303550 6.217664 4.927891 37 H 2.914792 4.248419 5.283671 5.309348 4.310936 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599617 9.713049 9.737731 8.653312 7.387267 43 H 8.470751 9.682905 9.934988 9.031896 7.721385 31 32 33 34 35 31 C 0.000000 32 H 15.054178 0.000000 33 H 13.448191 4.165531 0.000000 34 H 10.112836 5.561701 6.092761 0.000000 35 H 9.972568 8.003786 6.997624 4.185578 0.000000 36 H 8.622637 6.889622 4.865451 3.979351 5.083130 37 H 6.626403 9.743006 9.761304 4.968418 7.445112 38 H 4.587856 11.772497 11.255807 6.877752 8.490638 39 H 2.672164 14.060656 13.148280 9.052567 9.897704 40 H 2.673248 13.250264 11.202927 8.612475 7.985628 41 H 4.602988 10.766428 8.885863 6.258042 6.131370 42 H 11.045234 5.193493 2.568673 4.792612 6.215870 43 H 11.294526 4.798116 3.534784 4.763702 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605900 2.255509 0.000000 39 H 8.319484 4.703006 2.462461 0.000000 40 H 6.540992 6.331137 4.957396 4.298185 0.000000 41 H 4.124325 4.781609 4.293615 4.957497 2.485961 42 H 2.492204 7.489581 8.827438 10.680026 8.921700 43 H 3.227044 6.963876 8.499317 10.550159 9.473378 41 42 43 41 H 0.000000 42 H 6.571571 0.000000 43 H 7.097914 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050865141 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000010 -0.000006 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2642 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2108 376. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001548 -0.000000406 -0.000000070 2 9 -0.000000594 -0.000001993 0.000000399 3 9 -0.000001673 0.000001363 -0.000000059 4 8 0.000001035 0.000000762 -0.000000193 5 1 0.000001160 0.000000948 -0.000000309 6 7 -0.000000614 0.000002464 -0.000000377 7 7 0.000000530 0.000001712 -0.000000444 8 7 -0.000000124 0.000002080 -0.000000324 9 7 0.000000241 -0.000000193 0.000000023 10 7 -0.000000176 -0.000002282 0.000000397 11 6 0.000000298 0.000002069 -0.000000305 12 6 -0.000000727 0.000002635 -0.000000462 13 6 -0.000000046 0.000002009 -0.000000318 14 6 0.000000259 0.000001093 -0.000000173 15 6 -0.000000562 0.000000238 -0.000000036 16 6 -0.000000249 -0.000000593 0.000000119 17 6 -0.000000861 -0.000001137 0.000000287 18 6 -0.000001854 -0.000001117 0.000000376 19 6 -0.000002129 -0.000000057 0.000000217 20 6 -0.000001425 0.000000445 0.000000118 21 6 -0.000000064 0.000000607 -0.000000071 22 6 0.000000470 0.000000054 -0.000000063 23 6 0.000001549 -0.000000947 0.000000005 24 6 0.000000858 -0.000000758 -0.000000005 25 6 0.000000596 -0.000001085 0.000000144 26 6 0.000001292 -0.000001556 0.000000118 27 6 0.000001067 -0.000001969 0.000000179 28 6 0.000000216 -0.000001706 0.000000221 29 6 -0.000000437 -0.000001152 0.000000169 30 6 -0.000000272 -0.000000905 0.000000151 31 6 -0.000000106 -0.000001921 0.000000515 32 1 0.000000620 0.000001885 -0.000000364 33 1 -0.000001329 0.000002905 -0.000000348 34 1 0.000000491 -0.000000742 0.000000078 35 1 -0.000002171 -0.000001618 0.000000483 36 1 -0.000000569 0.000001030 -0.000000137 37 1 0.000002184 -0.000001351 0.000000004 38 1 0.000001965 -0.000001663 0.000000104 39 1 0.000001568 -0.000002234 0.000000260 40 1 -0.000001147 -0.000001060 0.000000314 41 1 -0.000000765 -0.000000531 0.000000171 42 1 -0.000000615 0.000002271 -0.000000314 43 1 0.000000560 0.000002404 -0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002905 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 0.000000169 RMS 0.000000039 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=-2.38D-12 R=-2.48D+00 Trust test=-2.48D+00 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.20337978D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441034D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 -0.00000 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2.04095 -0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 0.00000 0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61855 R40 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 -0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 -0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A7 2.27655 0.00000 0.00000 0.00000 0.00000 2.27656 A8 1.95004 -0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 -0.00000 0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A12 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 0.00000 0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 0.00000 0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90266 A18 1.95982 -0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87436 0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97810 0.00000 0.00000 -0.00000 -0.00000 1.97810 A22 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A23 2.00006 0.00000 0.00000 -0.00000 -0.00000 2.00005 A24 2.11901 -0.00000 0.00000 0.00000 0.00000 2.11901 A25 2.10540 -0.00000 0.00000 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-0.00597 D96 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13687 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14053 D99 3.12777 -0.00000 0.00000 -0.00001 -0.00001 3.12776 D100 -0.00892 -0.00000 0.00000 -0.00000 -0.00000 -0.00893 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13537 D104 -0.00335 0.00000 0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.945098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584596 5.330270 7.265199 2 9 0 -1.125413 7.963688 3.821186 3 9 0 3.877724 9.621053 3.833795 4 8 0 3.100374 5.639147 4.899512 5 1 0 3.273671 5.388918 3.970152 6 7 0 5.295568 7.402820 0.961029 7 7 0 4.412892 6.002080 2.487242 8 7 0 4.967171 7.072486 3.096500 9 7 0 2.037906 7.548863 8.475189 10 7 0 -0.336774 9.378596 15.477759 11 6 0 4.632050 6.248114 1.207817 12 6 0 5.484379 7.896135 2.171195 13 6 0 4.926701 7.188449 4.545423 14 6 0 3.519853 6.944321 5.056013 15 6 0 2.407636 8.020052 4.911251 16 6 0 1.048156 7.531992 4.566366 17 6 0 0.103985 8.391362 4.139962 18 6 0 0.340287 9.823177 4.264321 19 6 0 1.629400 10.191017 4.202183 20 6 0 2.656469 9.360470 4.347689 21 6 0 3.044760 7.597288 6.287409 22 6 0 2.261828 6.935272 7.351260 23 6 0 0.958143 5.544122 8.847027 24 6 0 1.299515 6.773132 9.341381 25 6 0 0.947515 7.316333 10.666805 26 6 0 0.338437 6.517494 11.643118 27 6 0 0.004421 7.043544 12.880776 28 6 0 0.282832 8.386612 13.160072 29 6 0 0.896316 9.193159 12.195957 30 6 0 1.224926 8.657240 10.959771 31 6 0 -0.060392 8.936564 14.444103 32 1 0 4.301059 5.570770 0.434187 33 1 0 5.970539 8.826981 2.424559 34 1 0 0.817712 6.479363 4.673682 35 1 0 -0.478026 10.458593 4.597171 36 1 0 3.667887 8.390611 6.688351 37 1 0 0.377258 4.763397 9.315526 38 1 0 0.129757 5.472110 11.442465 39 1 0 -0.465995 6.422460 13.634641 40 1 0 1.110222 10.232252 12.419969 41 1 0 1.700097 9.271597 10.204299 42 1 0 5.298538 8.173773 4.816173 43 1 0 5.571024 6.420324 4.982517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112756 0.000000 3 F 5.953469 5.270521 0.000000 4 O 2.826564 4.942019 4.194711 0.000000 5 H 3.703208 5.099370 4.277201 0.977934 0.000000 6 N 7.603245 7.051529 3.896617 4.841597 4.147130 7 N 5.592804 6.024959 3.898279 2.770103 1.967947 8 N 5.644040 6.199919 2.868047 2.964835 2.542757 9 N 2.567434 5.642554 5.405686 4.190623 5.146633 10 N 9.355573 11.768586 12.385583 11.734427 12.703458 11 C 6.842608 6.551433 4.340678 4.042954 3.195920 12 C 6.909475 6.812957 2.884601 4.268628 3.796000 13 C 4.692513 6.144396 2.743052 2.420989 2.510330 14 C 3.351251 4.913492 2.964250 1.379832 1.912846 15 C 3.667887 3.697818 2.425958 2.479663 2.925500 16 C 3.524067 2.337960 3.592671 2.811662 3.146610 17 C 4.618398 1.340128 3.980826 4.138834 4.369258 18 C 5.544347 2.408805 3.569267 5.052490 5.324841 19 C 5.745515 3.563025 2.348516 4.834206 5.081104 20 C 5.089527 4.065813 1.350353 3.788113 4.036917 21 C 2.868366 4.858688 3.287807 2.400764 3.209202 22 C 1.744156 4.999246 4.711379 2.897269 3.853171 23 C 1.714746 5.954375 7.090685 4.492333 5.400895 24 C 2.544337 6.145750 6.715007 4.925365 5.887566 25 C 3.990143 7.181824 7.783821 6.380394 7.346502 26 C 4.704103 8.088075 9.118341 7.340028 8.292387 27 C 6.080046 9.176021 10.173194 8.675127 9.634573 28 C 6.766486 9.453931 10.071073 9.150080 10.118592 29 C 6.301429 8.702630 8.888061 8.409934 9.369521 30 C 4.984772 7.547483 7.664581 7.025164 7.983361 31 C 8.200488 10.720407 11.338249 10.581239 11.550126 32 H 7.355252 6.829672 5.304841 4.624440 3.686685 33 H 7.409135 7.283432 2.645066 4.952325 4.634893 34 H 2.936748 2.589537 4.465344 2.442848 2.777726 35 H 6.137792 2.691805 4.500753 6.010276 6.337980 36 H 3.746804 5.601663 3.115526 3.330551 4.068682 37 H 2.445987 6.533579 8.117848 5.261509 6.111751 38 H 4.425633 8.115868 9.442078 7.187677 8.107193 39 H 6.779940 9.955607 11.187290 9.467579 10.414204 40 H 7.129243 9.169707 9.041848 9.034080 9.976863 41 H 4.917896 7.101990 6.741475 6.579987 7.511053 42 H 5.279830 6.503944 2.253530 3.356070 3.545597 43 H 4.721278 6.969428 3.798881 2.592536 2.714132 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624847 6.143112 0.000000 10 N 15.695936 14.237757 13.665487 7.617284 0.000000 11 C 1.354439 1.321170 2.087827 7.825358 15.431149 12 C 1.320421 2.198957 1.342420 7.192991 14.599594 13 C 3.609695 2.430551 1.454119 4.890613 12.329513 14 C 4.486900 2.878180 2.439436 3.775235 11.375942 15 C 4.932076 3.737523 3.277563 3.613914 11.001296 16 C 5.572759 4.240853 4.210740 4.032219 11.152869 17 C 6.167281 5.196809 5.145758 4.821208 11.389229 18 C 6.428427 5.860452 5.508009 5.077975 11.242654 19 C 5.632043 5.313759 4.699839 5.040480 11.474515 20 C 4.718760 4.221974 3.484205 4.549813 11.525550 21 C 5.785696 4.342550 3.762045 2.408834 9.953409 22 C 7.089233 5.399684 5.043876 1.299943 8.874827 23 C 9.190048 7.252026 7.174731 2.307193 7.768308 24 C 9.305656 7.567487 7.248438 1.377413 6.864475 25 C 10.635559 8.980053 8.574766 2.458903 5.389583 26 C 11.809486 10.034784 9.735392 3.740011 4.831800 27 C 13.046290 11.337760 10.970951 4.878483 3.509017 28 C 13.225430 11.689854 11.177899 5.072498 2.596077 29 C 12.197637 10.807795 10.191625 4.225051 3.510715 30 C 10.868235 9.433809 8.851377 2.839469 4.834405 31 C 14.588761 13.099160 12.550668 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584429 16.196236 33 H 2.150754 3.226493 2.129907 7.328664 14.507671 34 H 5.889631 4.234813 4.478539 4.133299 11.245731 35 H 7.476207 6.945026 6.585432 5.462185 10.934968 36 H 6.035502 4.889726 4.040666 2.560893 9.709126 37 H 10.047584 8.027836 8.066938 3.350035 7.731947 38 H 11.843722 9.940932 9.778390 4.093734 5.635768 39 H 13.956258 12.175581 11.874100 5.844506 3.486046 40 H 12.523183 11.289865 10.572949 4.860295 3.488926 41 H 10.092461 8.809197 8.125925 2.464092 5.654173 42 H 3.931477 3.305229 2.068794 4.940712 12.119314 43 H 4.148920 2.782552 2.084949 5.094633 12.401756 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065747 3.617663 1.516418 0.000000 15 C 4.669390 4.121845 2.677888 1.554084 0.000000 16 C 5.076661 5.054653 3.893786 2.587353 1.485037 17 C 5.804684 5.750646 4.986982 3.821155 2.457553 18 C 6.367301 5.878465 5.296792 4.361677 2.818459 19 C 5.790390 4.924658 4.472743 3.852774 2.412783 20 C 4.842362 3.857262 3.148131 2.661752 1.475209 21 C 5.490174 4.794191 2.596800 1.472554 1.574315 22 C 6.620576 6.175853 3.877934 2.617416 2.674257 23 C 8.505923 8.401518 6.079232 4.784841 4.870482 24 C 8.805469 8.377696 6.027452 4.829450 4.733792 25 C 10.207318 9.648559 7.302164 6.183551 5.979429 26 C 11.287301 10.867322 8.478185 7.327587 7.201201 27 C 12.581956 12.060347 9.681320 8.578754 8.381070 28 C 12.897490 12.167665 9.859680 8.845014 8.525972 29 C 11.973647 11.100831 8.876573 7.932151 7.531747 30 C 10.607214 9.795983 7.550123 6.561642 6.195919 31 C 14.298462 13.507451 11.221001 10.243213 9.889713 32 H 1.080210 3.134448 4.462126 4.884485 5.443173 33 H 3.150011 1.080287 2.876187 4.058919 4.419168 34 H 5.158960 5.481557 4.171696 2.768380 2.226661 35 H 7.438329 6.928335 6.317246 5.342628 3.791066 36 H 5.962898 4.893755 2.760787 2.185908 2.209894 37 H 9.275914 9.324066 7.023688 5.725014 5.841736 38 H 11.208070 10.977446 8.574712 7.378816 7.371397 39 H 13.433034 12.999587 10.596311 9.473763 9.322424 40 H 12.409230 11.385432 9.264920 8.416927 7.934606 41 H 9.933503 8.985735 6.839105 5.935703 5.484827 42 H 4.143983 2.665994 1.087397 2.175499 2.896547 43 H 3.893544 3.176327 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636794 3.726961 4.044953 3.616468 2.649923 22 C 3.095918 4.133874 4.643437 4.573459 3.880562 23 C 4.720571 5.567120 6.300258 6.604453 6.139452 24 C 4.841468 5.576981 5.999952 6.180786 5.785551 25 C 6.105079 6.668351 6.902521 7.107750 6.857860 26 C 7.184241 7.737163 8.085430 8.398147 8.165725 27 C 8.393889 8.844679 9.059937 9.373639 9.231201 28 C 8.669941 9.021884 9.011182 9.236498 9.178270 29 C 7.809814 8.134477 7.976023 8.089101 8.044964 30 C 6.494079 6.916429 6.853543 6.941259 6.801726 31 C 10.038495 10.319863 10.226172 10.455906 10.464158 32 H 5.612724 6.269285 6.959928 6.533164 5.690518 33 H 5.522154 6.127709 6.006402 4.885287 3.868604 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478942 4.381287 4.359024 3.684823 2.728056 37 H 5.538027 6.326395 7.149644 7.561296 7.141939 38 H 7.236526 7.864429 8.396539 8.771471 8.475817 39 H 9.260525 9.713412 10.000893 10.371305 10.228840 40 H 8.305079 8.541657 8.202118 8.234274 8.265144 41 H 5.936122 6.332343 6.118551 6.072539 5.934849 42 H 4.305814 5.242898 5.254458 4.231883 2.933983 43 H 4.676037 5.872257 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612735 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097028 4.721654 3.024833 2.507392 1.400824 27 C 7.281674 5.973538 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209429 4.268414 2.793506 29 C 6.486413 5.516681 4.953244 3.764001 2.421446 30 C 5.125062 4.130581 3.771786 2.484877 1.400292 31 C 8.829908 7.726985 6.623695 5.706799 4.231903 32 H 6.320227 7.339361 9.052716 9.475919 10.908699 33 H 4.999394 6.450231 8.783472 8.595300 9.769721 34 H 2.968774 3.076158 4.279159 4.701686 6.052676 35 H 4.842932 5.244578 6.654013 6.264966 6.981863 36 H 1.085542 2.129428 4.483871 3.906916 4.937874 37 H 4.931126 3.482383 1.080023 2.211393 2.944254 38 H 6.291918 4.839890 2.725382 2.734145 2.161374 39 H 8.227238 6.869125 5.071577 4.655328 3.406622 40 H 6.949372 6.155330 5.896407 4.634549 3.406265 41 H 4.466929 3.730119 4.035685 2.673466 2.145541 42 H 2.752524 4.145137 6.480886 6.199314 7.341424 43 H 3.077336 4.102059 6.081188 6.113097 7.381788 26 27 28 29 30 26 C 0.000000 27 C 1.385675 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456683 3.724329 32 H 11.926390 13.249442 13.639034 12.769229 11.391962 33 H 11.046996 12.169950 12.157104 11.016445 9.767267 34 H 6.986000 8.266567 8.714500 7.997218 6.665125 35 H 8.114446 8.972927 8.842809 7.825068 6.828440 36 H 6.256478 7.319952 7.303546 6.217670 4.927899 37 H 2.914797 4.248421 5.283666 5.309340 4.310927 38 H 1.084729 2.133976 3.386433 3.873186 3.402564 39 H 2.149955 1.084136 2.154960 3.406240 3.874066 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083495 42 H 8.599595 9.713028 9.737724 8.653319 7.387277 43 H 8.470715 9.682870 9.934972 9.031901 7.721394 31 32 33 34 35 31 C 0.000000 32 H 15.054187 0.000000 33 H 13.448181 4.165531 0.000000 34 H 10.112864 5.561705 6.092741 0.000000 35 H 9.972615 8.003806 6.997599 4.185578 0.000000 36 H 8.622634 6.889627 4.865444 3.979354 5.083127 37 H 6.626399 9.743010 9.761298 4.968426 7.445109 38 H 4.587857 11.772496 11.255778 6.877810 8.490728 39 H 2.672165 14.060660 13.148256 9.052620 9.897796 40 H 2.673248 13.250276 11.202933 8.612474 7.985608 41 H 4.602989 10.766439 8.885871 6.258027 6.131318 42 H 11.045226 5.193494 2.568673 4.792613 6.215872 43 H 11.294508 4.798109 3.534793 4.763701 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605878 2.255526 0.000000 39 H 8.319468 4.703011 2.462463 0.000000 40 H 6.541005 6.331127 4.957396 4.298186 0.000000 41 H 4.124346 4.781599 4.293615 4.957498 2.485962 42 H 2.492206 7.489583 8.827403 10.679997 8.921718 43 H 3.227047 6.963877 8.499261 10.550112 9.473397 41 42 43 41 H 0.000000 42 H 6.571598 0.000000 43 H 7.097946 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256883 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7043700315 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000069 0.000048 -0.000032 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2856 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 946. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2841 107. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001446 -0.000000311 -0.000000109 2 9 -0.000000574 -0.000001940 0.000000407 3 9 -0.000001651 0.000001376 -0.000000109 4 8 0.000001100 0.000000802 -0.000000238 5 1 0.000001159 0.000000979 -0.000000304 6 7 -0.000000185 0.000002203 -0.000000247 7 7 0.000000401 0.000001764 -0.000000324 8 7 0.000000094 0.000001856 -0.000000359 9 7 0.000000131 -0.000000082 0.000000031 10 7 -0.000000227 -0.000002197 0.000000478 11 6 0.000000091 0.000002373 -0.000000424 12 6 -0.000001137 0.000002953 -0.000000621 13 6 0.000000164 0.000002025 -0.000000282 14 6 0.000000164 0.000000711 -0.000000158 15 6 -0.000000603 0.000000581 0.000000115 16 6 0.000000016 -0.000000699 0.000000167 17 6 -0.000000974 -0.000001275 0.000000277 18 6 -0.000001868 -0.000000815 0.000000337 19 6 -0.000001988 -0.000000396 0.000000358 20 6 -0.000001574 0.000000463 -0.000000007 21 6 -0.000000028 0.000000774 -0.000000379 22 6 0.000000619 -0.000000087 -0.000000056 23 6 0.000001647 -0.000001108 0.000000173 24 6 0.000000775 -0.000000755 -0.000000015 25 6 0.000000607 -0.000001147 0.000000098 26 6 0.000001208 -0.000001591 0.000000270 27 6 0.000001053 -0.000002074 0.000000087 28 6 0.000000190 -0.000001460 0.000000434 29 6 -0.000000417 -0.000001241 0.000000140 30 6 -0.000000190 -0.000000706 0.000000275 31 6 0.000000001 -0.000002171 0.000000128 32 1 0.000000601 0.000001865 -0.000000300 33 1 -0.000001310 0.000002825 -0.000000350 34 1 0.000000457 -0.000000709 0.000000111 35 1 -0.000002221 -0.000001644 0.000000467 36 1 -0.000000594 0.000000944 -0.000000104 37 1 0.000002218 -0.000001330 -0.000000019 38 1 0.000001915 -0.000001601 0.000000096 39 1 0.000001552 -0.000002212 0.000000226 40 1 -0.000001144 -0.000001083 0.000000296 41 1 -0.000000783 -0.000000563 0.000000219 42 1 -0.000000649 0.000002223 -0.000000348 43 1 0.000000507 0.000002480 -0.000000441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002953 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 0.000000237 RMS 0.000000061 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= 6.37D-12 DEPred=-1.95D-11 R=-3.27D-01 Trust test=-3.27D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-4.30397187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002824 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 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2.58512 R35 2.04095 -0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 -0.00000 -0.00000 2.64318 R44 2.71818 -0.00000 0.00000 -0.00000 -0.00000 2.71818 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 -0.00000 0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 0.00000 0.00000 0.00000 0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27656 0.00000 0.00000 -0.00000 -0.00000 2.27656 A8 1.95004 -0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 -0.00000 0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90266 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87436 -0.00000 0.00000 -0.00000 -0.00000 1.87436 A20 1.91286 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97810 -0.00000 0.00000 -0.00000 -0.00000 1.97810 A22 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00005 0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 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0.00000 0.00000 -0.00597 D96 3.13687 0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D99 3.12776 0.00000 0.00000 0.00001 0.00001 3.12777 D100 -0.00893 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13537 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.360850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584631 5.330257 7.265212 2 9 0 -1.125415 7.963666 3.821208 3 9 0 3.877714 9.621052 3.833789 4 8 0 3.100386 5.639145 4.899513 5 1 0 3.273675 5.388920 3.970150 6 7 0 5.295559 7.402830 0.961021 7 7 0 4.412873 6.002097 2.487234 8 7 0 4.967167 7.072495 3.096493 9 7 0 2.037913 7.548861 8.475191 10 7 0 -0.336801 9.378611 15.477744 11 6 0 4.632029 6.248132 1.207809 12 6 0 5.484377 7.896142 2.171187 13 6 0 4.926705 7.188455 4.545416 14 6 0 3.519860 6.944321 5.056013 15 6 0 2.407639 8.020048 4.911258 16 6 0 1.048159 7.531982 4.566381 17 6 0 0.103983 8.391346 4.139977 18 6 0 0.340278 9.823162 4.264329 19 6 0 1.629390 10.191006 4.202185 20 6 0 2.656464 9.360465 4.347690 21 6 0 3.044771 7.597286 6.287411 22 6 0 2.261845 6.935267 7.351265 23 6 0 0.958174 5.544109 8.847038 24 6 0 1.299529 6.773127 9.341385 25 6 0 0.947519 7.316333 10.666805 26 6 0 0.338395 6.517508 11.643101 27 6 0 0.004372 7.043562 12.880755 28 6 0 0.282821 8.386619 13.160065 29 6 0 0.896349 9.193152 12.195966 30 6 0 1.224967 8.657229 10.959784 31 6 0 -0.060412 8.936576 14.444091 32 1 0 4.301028 5.570793 0.434179 33 1 0 5.970548 8.826983 2.424551 34 1 0 0.817719 6.479353 4.673703 35 1 0 -0.478036 10.458577 4.597179 36 1 0 3.667898 8.390610 6.688351 37 1 0 0.377302 4.763378 9.315542 38 1 0 0.129679 5.472133 11.442437 39 1 0 -0.466081 6.422489 13.634607 40 1 0 1.110283 10.232237 12.419988 41 1 0 1.700171 9.271575 10.204325 42 1 0 5.298539 8.173780 4.816165 43 1 0 5.571033 6.420332 4.982506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112764 0.000000 3 F 5.953471 5.270521 0.000000 4 O 2.826563 4.942017 4.194710 0.000000 5 H 3.703207 5.099362 4.277195 0.977934 0.000000 6 N 7.603247 7.051532 3.896612 4.841600 4.147132 7 N 5.592799 6.024938 3.898261 2.770099 1.967943 8 N 5.644038 6.199916 2.868040 2.964835 2.542758 9 N 2.567434 5.642540 5.405687 4.190625 5.146634 10 N 9.355573 11.768552 12.385580 11.734430 12.703459 11 C 6.842606 6.551418 4.340663 4.042953 3.195919 12 C 6.909477 6.812964 2.884601 4.268631 3.796002 13 C 4.692510 6.144395 2.743050 2.420989 2.510331 14 C 3.351250 4.913491 2.964251 1.379832 1.912845 15 C 3.667890 3.697818 2.425959 2.479664 2.925497 16 C 3.524072 2.337960 3.592671 2.811662 3.146605 17 C 4.618406 1.340128 3.980826 4.138833 4.369250 18 C 5.544359 2.408805 3.569267 5.052490 5.324834 19 C 5.745522 3.563024 2.348516 4.834205 5.081097 20 C 5.089532 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858688 3.287809 2.400765 3.209202 22 C 1.744156 4.999244 4.711381 2.897270 3.853171 23 C 1.714746 5.954374 7.090688 4.492334 5.400895 24 C 2.544337 6.145737 6.715008 4.925366 5.887567 25 C 3.990143 7.181803 7.783822 6.380396 7.346503 26 C 4.704103 8.088024 9.118340 7.340034 8.292391 27 C 6.080046 9.175969 10.173192 8.675133 9.634577 28 C 6.766487 9.453902 10.071073 9.150082 10.118593 29 C 6.301430 8.702629 8.888062 8.409933 9.369520 30 C 4.984773 7.547489 7.664583 7.025163 7.983360 31 C 8.200488 10.720375 11.338248 10.581242 11.550127 32 H 7.355248 6.829648 5.304822 4.624437 3.686682 33 H 7.409140 7.283451 2.645080 4.952330 4.634897 34 H 2.936749 2.589537 4.465345 2.442849 2.777724 35 H 6.137806 2.691805 4.500753 6.010278 6.337974 36 H 3.746803 5.601664 3.115531 3.330551 4.068681 37 H 2.445986 6.533583 8.117851 5.261508 6.111750 38 H 4.425633 8.115796 9.442078 7.187688 8.107201 39 H 6.779940 9.955539 11.187288 9.467586 10.414210 40 H 7.129244 9.169721 9.041849 9.034077 9.976860 41 H 4.917898 7.102024 6.741480 6.579983 7.511048 42 H 5.279827 6.503943 2.253531 3.356069 3.545597 43 H 4.721273 6.969427 3.798879 2.592535 2.714135 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624843 6.143114 0.000000 10 N 15.695937 14.237753 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431144 12 C 1.320421 2.198957 1.342420 7.192995 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329521 14 C 4.486903 2.878174 2.439436 3.775236 11.375943 15 C 4.932080 3.737510 3.277562 3.613908 11.001285 16 C 5.572764 4.240837 4.210739 4.032207 11.152847 17 C 6.167283 5.196788 5.145754 4.821197 11.389203 18 C 6.428425 5.860430 5.508004 5.077969 11.242631 19 C 5.632039 5.313737 4.699832 5.040476 11.474498 20 C 4.718758 4.221955 3.484200 4.549810 11.525540 21 C 5.785697 4.342543 3.762044 2.408835 9.953409 22 C 7.089235 5.399679 5.043876 1.299943 8.874827 23 C 9.190050 7.252021 7.174731 2.307193 7.768309 24 C 9.305659 7.567482 7.248439 1.377413 6.864475 25 C 10.635562 8.980049 8.574769 2.458903 5.389583 26 C 11.809492 10.034786 9.735402 3.740014 4.831800 27 C 13.046295 11.337761 10.970960 4.878485 3.509017 28 C 13.225432 11.689850 11.177902 5.072498 2.596077 29 C 12.197635 10.807787 10.191622 4.225048 3.510715 30 C 10.868234 9.433800 8.851373 2.839466 4.834405 31 C 14.588762 13.099156 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196227 33 H 2.150754 3.226493 2.129907 7.328673 14.507680 34 H 5.889641 4.234803 4.478542 4.133283 11.245706 35 H 7.476204 6.945004 6.585427 5.462181 10.934942 36 H 6.035503 4.889721 4.040665 2.560896 9.709129 37 H 10.047586 8.027830 8.066936 3.350035 7.731950 38 H 11.843732 9.940940 9.778407 4.093740 5.635767 39 H 13.956266 12.175585 11.874113 5.844509 3.486047 40 H 12.523179 11.289853 10.572941 4.860291 3.488925 41 H 10.092456 8.809184 8.125915 2.464086 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119321 43 H 4.148919 2.782559 2.084950 5.094640 12.401772 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617667 1.516418 0.000000 15 C 4.669382 4.121851 2.677888 1.554085 0.000000 16 C 5.076652 5.054660 3.893786 2.587352 1.485036 17 C 5.804669 5.750652 4.986981 3.821154 2.457553 18 C 6.367282 5.878469 5.296792 4.361678 2.818460 19 C 5.790371 4.924660 4.472741 3.852774 2.412782 20 C 4.842347 3.857265 3.148129 2.661753 1.475209 21 C 5.490170 4.794194 2.596799 1.472554 1.574314 22 C 6.620572 6.175856 3.877934 2.617416 2.674255 23 C 8.505920 8.401521 6.079232 4.784841 4.870482 24 C 8.805466 8.377700 6.027456 4.829450 4.733788 25 C 10.207315 9.648564 7.302170 6.183552 5.979422 26 C 11.287301 10.867333 8.478201 7.327593 7.201188 27 C 12.581955 12.060357 9.681335 8.578759 8.381057 28 C 12.897486 12.167670 9.859687 8.845015 8.525963 29 C 11.973640 11.100830 8.876570 7.932149 7.531743 30 C 10.607207 9.795982 7.550118 6.561639 6.195917 31 C 14.298458 13.507456 11.221009 10.243214 9.889702 32 H 1.080210 3.134448 4.462126 4.884481 5.443161 33 H 3.150011 1.080287 2.876186 4.058926 4.419183 34 H 5.158958 5.481567 4.171697 2.768380 2.226661 35 H 7.438309 6.928339 6.317247 5.342631 3.791067 36 H 5.962894 4.893758 2.760787 2.185908 2.209894 37 H 9.275911 9.324067 7.023686 5.725013 5.841737 38 H 11.208075 10.977463 8.574738 7.378826 7.371382 39 H 13.433035 12.999600 10.596332 9.473770 9.322408 40 H 12.409220 11.385427 9.264911 8.416922 7.934604 41 H 9.933493 8.985729 6.839090 5.935696 5.484832 42 H 4.143982 2.665994 1.087397 2.175499 2.896547 43 H 3.893548 3.176325 1.093718 2.118319 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726961 4.044956 3.616470 2.649925 22 C 3.095914 4.133873 4.643440 4.573461 3.880564 23 C 4.720568 5.567120 6.300264 6.604457 6.139454 24 C 4.841458 5.576971 5.999948 6.180783 5.785549 25 C 6.105065 6.668335 6.902510 7.107743 6.857856 26 C 7.184212 7.737124 8.085397 8.398124 8.165713 27 C 8.393859 8.844640 9.059902 9.373616 9.231188 28 C 8.669922 9.021861 9.011164 9.236485 9.178263 29 C 7.809809 8.134476 7.976027 8.089104 8.044964 30 C 6.494078 6.916434 6.853554 6.941266 6.801729 31 C 10.038475 10.319839 10.226151 10.455891 10.464149 32 H 5.612709 6.269262 6.959901 6.533138 5.690498 33 H 5.522171 6.127728 6.006421 4.885304 3.868620 34 H 1.082889 2.109502 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381290 4.359030 3.684828 2.728060 37 H 5.538028 6.326399 7.149654 7.561302 7.141942 38 H 7.236487 7.864375 8.396491 8.771439 8.475801 39 H 9.260488 9.713360 10.000846 10.371273 10.228823 40 H 8.305082 8.541669 8.202136 8.234285 8.265147 41 H 5.936137 6.332371 6.118587 6.072564 5.934860 42 H 4.305813 5.242898 5.254459 4.231882 2.933982 43 H 4.676036 5.872256 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097032 4.721656 3.024830 2.507392 1.400824 27 C 7.281677 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209430 4.268415 2.793507 29 C 6.486411 5.516680 4.953247 3.764001 2.421446 30 C 5.125060 4.130579 3.771789 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320220 7.339355 9.052711 9.475913 10.908692 33 H 4.999401 6.450239 8.783478 8.595309 9.769730 34 H 2.968770 3.076150 4.279151 4.701670 6.052657 35 H 4.842937 5.244583 6.654022 6.264964 6.981853 36 H 1.085542 2.129428 4.483872 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944255 38 H 6.291926 4.839895 2.725377 2.734146 2.161375 39 H 8.227242 6.869127 5.071575 4.655328 3.406622 40 H 6.949367 6.155328 5.896410 4.634550 3.406265 41 H 4.466923 3.730116 4.035690 2.673466 2.145541 42 H 2.752523 4.145137 6.480886 6.199317 7.341429 43 H 3.077336 4.102061 6.081188 6.113104 7.381799 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249436 13.639026 12.769219 11.391953 33 H 11.047012 12.169965 12.157114 11.016448 9.767270 34 H 6.985966 8.266533 8.714477 7.997208 6.665119 35 H 8.114407 8.972886 8.842789 7.825075 6.828457 36 H 6.256489 7.319962 7.303550 6.217667 4.927894 37 H 2.914793 4.248419 5.283669 5.309346 4.310934 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599612 9.713044 9.737731 8.653316 7.387271 43 H 8.470742 9.682896 9.934986 9.031900 7.721390 31 32 33 34 35 31 C 0.000000 32 H 15.054178 0.000000 33 H 13.448191 4.165531 0.000000 34 H 10.112840 5.561698 6.092758 0.000000 35 H 9.972591 8.003777 6.997617 4.185578 0.000000 36 H 8.622638 6.889622 4.865450 3.979351 5.083135 37 H 6.626401 9.743005 9.761303 4.968421 7.445122 38 H 4.587856 11.772495 11.255800 6.877765 8.490672 39 H 2.672164 14.060655 13.148275 9.052579 9.897740 40 H 2.673249 13.250265 11.202932 8.612471 7.985633 41 H 4.602988 10.766428 8.885868 6.258035 6.131366 42 H 11.045234 5.193493 2.568674 4.792613 6.215873 43 H 11.294523 4.798115 3.534786 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605894 2.255512 0.000000 39 H 8.319481 4.703007 2.462461 0.000000 40 H 6.540997 6.331135 4.957396 4.298186 0.000000 41 H 4.124332 4.781607 4.293615 4.957497 2.485961 42 H 2.492205 7.489581 8.827429 10.680019 8.921707 43 H 3.227046 6.963874 8.499302 10.550148 9.473386 41 42 43 41 H 0.000000 42 H 6.571581 0.000000 43 H 7.097926 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049163003 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000053 -0.000035 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2304. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3309 2653. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3200 1148. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001658 -0.000000462 -0.000000146 2 9 -0.000000709 -0.000002022 0.000000379 3 9 -0.000001819 0.000001359 -0.000000019 4 8 0.000001092 0.000000793 -0.000000221 5 1 0.000001122 0.000000918 -0.000000266 6 7 -0.000000812 0.000002676 -0.000000375 7 7 0.000000638 0.000001841 -0.000000352 8 7 -0.000000108 0.000002390 -0.000000356 9 7 0.000000200 -0.000000326 0.000000143 10 7 -0.000000211 -0.000002250 0.000000504 11 6 0.000000342 0.000001866 -0.000000493 12 6 -0.000000573 0.000002318 -0.000000198 13 6 -0.000000118 0.000002008 -0.000000370 14 6 0.000000231 0.000001220 -0.000000290 15 6 -0.000000582 0.000000174 -0.000000096 16 6 -0.000000288 -0.000000474 0.000000130 17 6 -0.000000628 -0.000001315 0.000000367 18 6 -0.000001859 -0.000001091 0.000000368 19 6 -0.000001980 -0.000000072 0.000000198 20 6 -0.000001390 0.000000438 0.000000107 21 6 -0.000000132 0.000000551 -0.000000065 22 6 0.000000403 0.000000058 -0.000000115 23 6 0.000001535 -0.000000738 -0.000000067 24 6 0.000000894 -0.000000659 0.000000203 25 6 0.000000654 -0.000001046 0.000000061 26 6 0.000001354 -0.000001460 0.000000057 27 6 0.000001117 -0.000001630 0.000000351 28 6 0.000000163 -0.000001726 0.000000341 29 6 -0.000000584 -0.000001273 0.000000360 30 6 -0.000000346 -0.000001053 0.000000172 31 6 0.000000027 -0.000002102 0.000000028 32 1 0.000000613 0.000001867 -0.000000400 33 1 -0.000001390 0.000002826 -0.000000363 34 1 0.000000492 -0.000000703 0.000000057 35 1 -0.000002210 -0.000001588 0.000000521 36 1 -0.000000537 0.000001059 -0.000000092 37 1 0.000002128 -0.000001404 0.000000032 38 1 0.000001997 -0.000001742 0.000000113 39 1 0.000001637 -0.000002233 0.000000211 40 1 -0.000001180 -0.000001098 0.000000267 41 1 -0.000000785 -0.000000505 0.000000137 42 1 -0.000000647 0.000002214 -0.000000323 43 1 0.000000591 0.000002397 -0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002826 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 0.000000336 RMS 0.000000073 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= -7.28D-12 DEPred=-1.36D-11 R= 5.35D-01 Trust test= 5.35D-01 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.28597500D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23823 0.76177 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 2.45654 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0.00000 0.00000 0.00747 D92 -3.12402 0.00000 0.00001 -0.00000 0.00001 -3.12401 D93 3.13493 -0.00000 -0.00000 -0.00000 -0.00000 3.13493 D94 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D99 3.12777 -0.00000 -0.00000 0.00000 -0.00000 3.12777 D100 -0.00892 -0.00000 -0.00000 0.00000 -0.00000 -0.00893 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 -0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 -0.00000 0.00000 -0.00000 3.13537 D104 -0.00335 -0.00000 -0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 -0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 -0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D111 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 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=-4.644886D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584612 5.330263 7.265206 2 9 0 -1.125411 7.963685 3.821198 3 9 0 3.877726 9.621051 3.833797 4 8 0 3.100377 5.639145 4.899511 5 1 0 3.273668 5.388919 3.970150 6 7 0 5.295561 7.402826 0.961024 7 7 0 4.412876 6.002090 2.487235 8 7 0 4.967168 7.072488 3.096495 9 7 0 2.037911 7.548860 8.475190 10 7 0 -0.336794 9.378605 15.477748 11 6 0 4.632033 6.248126 1.207811 12 6 0 5.484379 7.896136 2.171191 13 6 0 4.926704 7.188447 4.545418 14 6 0 3.519857 6.944319 5.056013 15 6 0 2.407640 8.020050 4.911256 16 6 0 1.048160 7.531990 4.566374 17 6 0 0.103988 8.391359 4.139971 18 6 0 0.340289 9.823174 4.264328 19 6 0 1.629402 10.191014 4.202187 20 6 0 2.656472 9.360467 4.347692 21 6 0 3.044768 7.597285 6.287411 22 6 0 2.261838 6.935267 7.351263 23 6 0 0.958157 5.544115 8.847032 24 6 0 1.299522 6.773129 9.341383 25 6 0 0.947517 7.316333 10.666805 26 6 0 0.338431 6.517496 11.643115 27 6 0 0.004410 7.043549 12.880771 28 6 0 0.282823 8.386616 13.160067 29 6 0 0.896315 9.193160 12.195955 30 6 0 1.224931 8.657239 10.959771 31 6 0 -0.060407 8.936571 14.444095 32 1 0 4.301034 5.570787 0.434180 33 1 0 5.970548 8.826977 2.424556 34 1 0 0.817715 6.479361 4.673693 35 1 0 -0.478024 10.458591 4.597179 36 1 0 3.667896 8.390607 6.688352 37 1 0 0.377276 4.763389 9.315533 38 1 0 0.129747 5.472113 11.442462 39 1 0 -0.466013 6.422467 13.634634 40 1 0 1.110223 10.232252 12.419967 41 1 0 1.700108 9.271593 10.204301 42 1 0 5.298543 8.173770 4.816169 43 1 0 5.571028 6.420320 4.982508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112761 0.000000 3 F 5.953469 5.270522 0.000000 4 O 2.826564 4.942018 4.194711 0.000000 5 H 3.703207 5.099363 4.277198 0.977934 0.000000 6 N 7.603247 7.051528 3.896615 4.841599 4.147132 7 N 5.592802 6.024943 3.898269 2.770101 1.967946 8 N 5.644039 6.199915 2.868043 2.964835 2.542758 9 N 2.567434 5.642547 5.405684 4.190624 5.146633 10 N 9.355572 11.768563 12.385578 11.734429 12.703459 11 C 6.842608 6.551420 4.340670 4.042954 3.195921 12 C 6.909477 6.812959 2.884601 4.268630 3.796002 13 C 4.692512 6.144395 2.743050 2.420989 2.510331 14 C 3.351251 4.913491 2.964250 1.379832 1.912845 15 C 3.667889 3.697818 2.425958 2.479664 2.925497 16 C 3.524070 2.337960 3.592672 2.811662 3.146605 17 C 4.618403 1.340129 3.980827 4.138833 4.369252 18 C 5.544354 2.408805 3.569267 5.052489 5.324835 19 C 5.745519 3.563025 2.348516 4.834206 5.081099 20 C 5.089530 4.065813 1.350353 3.788113 4.036913 21 C 2.868366 4.858688 3.287806 2.400765 3.209202 22 C 1.744156 4.999245 4.711379 2.897269 3.853170 23 C 1.714746 5.954375 7.090685 4.492334 5.400895 24 C 2.544337 6.145744 6.715005 4.925366 5.887566 25 C 3.990143 7.181812 7.783819 6.380395 7.346502 26 C 4.704102 8.088057 9.118339 7.340030 8.292388 27 C 6.080046 9.176001 10.173191 8.675129 9.634574 28 C 6.766486 9.453912 10.071070 9.150081 10.118593 29 C 6.301429 8.702616 8.888058 8.409935 9.369521 30 C 4.984772 7.547473 7.664578 7.025165 7.983361 31 C 8.200487 10.720386 11.338245 10.581241 11.550126 32 H 7.355251 6.829653 5.304831 4.624439 3.686684 33 H 7.409138 7.283442 2.645075 4.952328 4.634896 34 H 2.936749 2.589537 4.465345 2.442848 2.777723 35 H 6.137799 2.691805 4.500753 6.010276 6.337975 36 H 3.746804 5.601663 3.115526 3.330551 4.068682 37 H 2.445987 6.533581 8.117848 5.261509 6.111751 38 H 4.425633 8.115849 9.442077 7.187681 8.107195 39 H 6.779940 9.955585 11.187287 9.467582 10.414206 40 H 7.129243 9.169693 9.041844 9.034080 9.976863 41 H 4.917897 7.101984 6.741473 6.579987 7.511052 42 H 5.279829 6.503944 2.253530 3.356069 3.545598 43 H 4.721275 6.969427 3.798880 2.592535 2.714133 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624845 6.143113 0.000000 10 N 15.695936 14.237755 13.665490 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431146 12 C 1.320421 2.198957 1.342420 7.192993 14.599597 13 C 3.609695 2.430551 1.454119 4.890616 12.329519 14 C 4.486902 2.878176 2.439435 3.775236 11.375943 15 C 4.932077 3.737514 3.277561 3.613911 11.001289 16 C 5.572760 4.240841 4.210737 4.032212 11.152855 17 C 6.167280 5.196794 5.145754 4.821202 11.389211 18 C 6.428423 5.860436 5.508004 5.077971 11.242637 19 C 5.632038 5.313744 4.699834 5.040477 11.474502 20 C 4.718758 4.221961 3.484201 4.549811 11.525542 21 C 5.785696 4.342546 3.762044 2.408834 9.953410 22 C 7.089234 5.399681 5.043876 1.299943 8.874827 23 C 9.190049 7.252024 7.174731 2.307193 7.768308 24 C 9.305657 7.567484 7.248439 1.377413 6.864475 25 C 10.635560 8.980051 8.574767 2.458903 5.389583 26 C 11.809488 10.034784 9.735395 3.740012 4.831800 27 C 13.046291 11.337760 10.970955 4.878484 3.509017 28 C 13.225431 11.689852 11.177901 5.072498 2.596077 29 C 12.197636 10.807792 10.191626 4.225050 3.510715 30 C 10.868235 9.433805 8.851377 2.839469 4.834405 31 C 14.588761 13.099158 12.550670 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584425 16.196230 33 H 2.150754 3.226493 2.129907 7.328669 14.507676 34 H 5.889635 4.234805 4.478539 4.133291 11.245715 35 H 7.476202 6.945010 6.585427 5.462182 10.934949 36 H 6.035502 4.889723 4.040665 2.560895 9.709129 37 H 10.047586 8.027833 8.066938 3.350035 7.731948 38 H 11.843725 9.940934 9.778395 4.093736 5.635768 39 H 13.956261 12.175581 11.874104 5.844506 3.486047 40 H 12.523182 11.289861 10.572949 4.860294 3.488925 41 H 10.092460 8.809193 8.125924 2.464091 5.654173 42 H 3.931476 3.305228 2.068794 4.940715 12.119320 43 H 4.148919 2.782556 2.084949 5.094639 12.401769 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065745 3.617665 1.516418 0.000000 15 C 4.669384 4.121848 2.677888 1.554084 0.000000 16 C 5.076653 5.054656 3.893786 2.587352 1.485036 17 C 5.804671 5.750648 4.986981 3.821154 2.457553 18 C 6.367286 5.878465 5.296792 4.361677 2.818460 19 C 5.790376 4.924658 4.472742 3.852774 2.412782 20 C 4.842352 3.857263 3.148130 2.661752 1.475209 21 C 5.490171 4.794192 2.596800 1.472554 1.574314 22 C 6.620574 6.175855 3.877934 2.617416 2.674256 23 C 8.505922 8.401520 6.079233 4.784841 4.870482 24 C 8.805468 8.377698 6.027455 4.829450 4.733790 25 C 10.207316 9.648561 7.302168 6.183552 5.979425 26 C 11.287301 10.867326 8.478191 7.327589 7.201196 27 C 12.581955 12.060351 9.681326 8.578756 8.381064 28 C 12.897488 12.167668 9.859686 8.845015 8.525966 29 C 11.973643 11.100833 8.876577 7.932151 7.531742 30 C 10.607210 9.795985 7.550126 6.561642 6.195914 31 C 14.298460 13.507454 11.221007 10.243214 9.889706 32 H 1.080210 3.134448 4.462126 4.884483 5.443164 33 H 3.150011 1.080287 2.876186 4.058923 4.419176 34 H 5.158957 5.481562 4.171696 2.768380 2.226661 35 H 7.438314 6.928335 6.317246 5.342629 3.791066 36 H 5.962895 4.893756 2.760788 2.185908 2.209893 37 H 9.275913 9.324067 7.023688 5.725014 5.841736 38 H 11.208071 10.977451 8.574719 7.378819 7.371393 39 H 13.433034 12.999592 10.596318 9.473765 9.322418 40 H 12.409225 11.385433 9.264923 8.416927 7.934600 41 H 9.933498 8.985736 6.839106 5.935702 5.484824 42 H 4.143983 2.665994 1.087397 2.175499 2.896548 43 H 3.893546 3.176326 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726961 4.044954 3.616469 2.649924 22 C 3.095916 4.133874 4.643439 4.573460 3.880563 23 C 4.720570 5.567120 6.300261 6.604455 6.139453 24 C 4.841463 5.576976 5.999950 6.180784 5.785549 25 C 6.105071 6.668342 6.902514 7.107745 6.857856 26 C 7.184231 7.737150 8.085419 8.398139 8.165720 27 C 8.393877 8.844664 9.059924 9.373630 9.231195 28 C 8.669929 9.021869 9.011169 9.236489 9.178264 29 C 7.809804 8.134466 7.976013 8.089094 8.044959 30 C 6.494071 6.916421 6.853536 6.941254 6.801722 31 C 10.038482 10.319847 10.226156 10.455895 10.464151 32 H 5.612712 6.269267 6.959908 6.533146 5.690504 33 H 5.522163 6.127719 6.006412 4.885296 3.868613 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381288 4.359027 3.684826 2.728057 37 H 5.538027 6.326397 7.149648 7.561299 7.141940 38 H 7.236515 7.864415 8.396527 8.771463 8.475812 39 H 9.260512 9.713395 10.000878 10.371295 10.228833 40 H 8.305070 8.541646 8.202109 8.234267 8.265138 41 H 5.936116 6.332338 6.118548 6.072537 5.934846 42 H 4.305814 5.242899 5.254459 4.231884 2.933984 43 H 4.676036 5.872256 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586847 2.540165 1.475032 0.000000 26 C 6.097029 4.721654 3.024832 2.507392 1.400824 27 C 7.281675 5.973538 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209429 4.268414 2.793506 29 C 6.486413 5.516681 4.953245 3.764001 2.421446 30 C 5.125062 4.130580 3.771787 2.484877 1.400292 31 C 8.829908 7.726985 6.623695 5.706799 4.231903 32 H 6.320223 7.339357 9.052714 9.475915 10.908695 33 H 4.999398 6.450235 8.783476 8.595305 9.769726 34 H 2.968772 3.076154 4.279156 4.701677 6.052666 35 H 4.842935 5.244581 6.654017 6.264964 6.981856 36 H 1.085542 2.129428 4.483872 3.906918 4.937876 37 H 4.931126 3.482383 1.080023 2.211394 2.944254 38 H 6.291920 4.839891 2.725381 2.734145 2.161374 39 H 8.227239 6.869125 5.071577 4.655328 3.406622 40 H 6.949371 6.155330 5.896407 4.634549 3.406264 41 H 4.466928 3.730119 4.035686 2.673466 2.145541 42 H 2.752524 4.145138 6.480887 6.199316 7.341428 43 H 3.077337 4.102061 6.081189 6.113103 7.381796 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926387 13.249439 13.639029 12.769222 11.391957 33 H 11.047002 12.169956 12.157109 11.016449 9.767271 34 H 6.985987 8.266553 8.714486 7.997206 6.665115 35 H 8.114434 8.972912 8.842794 7.825057 6.828434 36 H 6.256481 7.319956 7.303549 6.217672 4.927900 37 H 2.914796 4.248421 5.283667 5.309341 4.310929 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874066 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599601 9.713034 9.737729 8.653323 7.387280 43 H 8.470726 9.682882 9.934983 9.031909 7.721401 31 32 33 34 35 31 C 0.000000 32 H 15.054182 0.000000 33 H 13.448187 4.165531 0.000000 34 H 10.112850 5.561699 6.092750 0.000000 35 H 9.972597 8.003785 6.997609 4.185578 0.000000 36 H 8.622637 6.889624 4.865447 3.979352 5.083130 37 H 6.626399 9.743008 9.761301 4.968423 7.445115 38 H 4.587857 11.772495 11.255785 6.877796 8.490715 39 H 2.672164 14.060657 13.148263 9.052605 9.897779 40 H 2.673248 13.250269 11.202937 8.612463 7.985597 41 H 4.602988 10.766432 8.885875 6.258019 6.131316 42 H 11.045232 5.193494 2.568673 4.792613 6.215873 43 H 11.294520 4.798112 3.534789 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605882 2.255523 0.000000 39 H 8.319472 4.703010 2.462462 0.000000 40 H 6.541006 6.331129 4.957396 4.298186 0.000000 41 H 4.124346 4.781600 4.293615 4.957498 2.485962 42 H 2.492206 7.489582 8.827409 10.680004 8.921721 43 H 3.227048 6.963877 8.499273 10.550125 9.473405 41 42 43 41 H 0.000000 42 H 6.571599 0.000000 43 H 7.097950 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256889 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7048015735 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000034 0.000025 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2077 304. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2541 896. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001569 -0.000000395 -0.000000025 2 9 -0.000000506 -0.000001942 0.000000434 3 9 -0.000001657 0.000001377 -0.000000115 4 8 0.000001082 0.000000773 -0.000000245 5 1 0.000001148 0.000000987 -0.000000244 6 7 -0.000000509 0.000002473 -0.000000323 7 7 0.000000477 0.000001778 -0.000000399 8 7 -0.000000031 0.000002008 -0.000000364 9 7 0.000000239 -0.000000093 -0.000000057 10 7 -0.000000192 -0.000002252 0.000000422 11 6 0.000000228 0.000002116 -0.000000321 12 6 -0.000000801 0.000002690 -0.000000512 13 6 0.000000050 0.000002037 -0.000000359 14 6 0.000000170 0.000000772 -0.000000178 15 6 -0.000000477 0.000000479 0.000000119 16 6 -0.000000172 -0.000000640 0.000000123 17 6 -0.000001025 -0.000001247 0.000000243 18 6 -0.000001800 -0.000000884 0.000000375 19 6 -0.000002081 -0.000000309 0.000000297 20 6 -0.000001562 0.000000530 0.000000049 21 6 -0.000000064 0.000000671 -0.000000222 22 6 0.000000448 0.000000025 -0.000000042 23 6 0.000001540 -0.000001048 -0.000000027 24 6 0.000000865 -0.000000804 -0.000000021 25 6 0.000000610 -0.000001103 0.000000131 26 6 0.000001179 -0.000001610 0.000000271 27 6 0.000001053 -0.000001891 0.000000166 28 6 0.000000193 -0.000001591 0.000000375 29 6 -0.000000464 -0.000001247 0.000000258 30 6 -0.000000198 -0.000000736 0.000000242 31 6 -0.000000044 -0.000002078 0.000000218 32 1 0.000000595 0.000001861 -0.000000354 33 1 -0.000001312 0.000002862 -0.000000336 34 1 0.000000469 -0.000000755 0.000000088 35 1 -0.000002195 -0.000001655 0.000000464 36 1 -0.000000566 0.000000992 -0.000000100 37 1 0.000002202 -0.000001340 0.000000005 38 1 0.000001938 -0.000001645 0.000000081 39 1 0.000001563 -0.000002211 0.000000206 40 1 -0.000001127 -0.000001099 0.000000292 41 1 -0.000000740 -0.000000553 0.000000167 42 1 -0.000000636 0.000002263 -0.000000316 43 1 0.000000538 0.000002438 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002862 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 0.000000133 RMS 0.000000034 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= -2.00D-11 DEPred=-4.64D-11 R= 4.31D-01 Trust test= 4.31D-01 RLast= 8.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.37333733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78894 0.21106 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 3.29598 0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 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D109 0.00089 -0.00000 -0.00000 0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.965790D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584617 5.330261 7.265208 2 9 0 -1.125412 7.963681 3.821202 3 9 0 3.877724 9.621051 3.833796 4 8 0 3.100379 5.639144 4.899511 5 1 0 3.273669 5.388919 3.970149 6 7 0 5.295560 7.402827 0.961023 7 7 0 4.412874 6.002093 2.487234 8 7 0 4.967167 7.072490 3.096494 9 7 0 2.037912 7.548860 8.475191 10 7 0 -0.336798 9.378608 15.477746 11 6 0 4.632030 6.248129 1.207809 12 6 0 5.484379 7.896137 2.171190 13 6 0 4.926704 7.188448 4.545418 14 6 0 3.519858 6.944319 5.056013 15 6 0 2.407640 8.020049 4.911257 16 6 0 1.048160 7.531988 4.566376 17 6 0 0.103987 8.391357 4.139974 18 6 0 0.340287 9.823172 4.264329 19 6 0 1.629400 10.191012 4.202188 20 6 0 2.656471 9.360466 4.347693 21 6 0 3.044769 7.597284 6.287411 22 6 0 2.261840 6.935267 7.351264 23 6 0 0.958162 5.544113 8.847034 24 6 0 1.299524 6.773128 9.341384 25 6 0 0.947518 7.316332 10.666805 26 6 0 0.338424 6.517498 11.643112 27 6 0 0.004402 7.043552 12.880767 28 6 0 0.282822 8.386617 13.160065 29 6 0 0.896320 9.193159 12.195956 30 6 0 1.224937 8.657237 10.959773 31 6 0 -0.060410 8.936573 14.444093 32 1 0 4.301029 5.570791 0.434179 33 1 0 5.970551 8.826977 2.424556 34 1 0 0.817716 6.479360 4.673696 35 1 0 -0.478026 10.458588 4.597180 36 1 0 3.667898 8.390606 6.688352 37 1 0 0.377283 4.763386 9.315536 38 1 0 0.129734 5.472117 11.442458 39 1 0 -0.466027 6.422472 13.634628 40 1 0 1.110233 10.232250 12.419970 41 1 0 1.700120 9.271590 10.204305 42 1 0 5.298543 8.173771 4.816168 43 1 0 5.571029 6.420322 4.982507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112762 0.000000 3 F 5.953470 5.270522 0.000000 4 O 2.826564 4.942017 4.194710 0.000000 5 H 3.703207 5.099362 4.277197 0.977934 0.000000 6 N 7.603247 7.051529 3.896613 4.841599 4.147133 7 N 5.592801 6.024940 3.898265 2.770100 1.967945 8 N 5.644039 6.199915 2.868042 2.964835 2.542758 9 N 2.567434 5.642544 5.405685 4.190624 5.146633 10 N 9.355572 11.768558 12.385578 11.734429 12.703459 11 C 6.842607 6.551418 4.340666 4.042954 3.195920 12 C 6.909477 6.812961 2.884601 4.268631 3.796003 13 C 4.692511 6.144395 2.743050 2.420989 2.510331 14 C 3.351250 4.913491 2.964250 1.379832 1.912845 15 C 3.667889 3.697818 2.425958 2.479664 2.925497 16 C 3.524071 2.337960 3.592672 2.811662 3.146605 17 C 4.618405 1.340128 3.980826 4.138833 4.369251 18 C 5.544356 2.408805 3.569267 5.052490 5.324835 19 C 5.745520 3.563025 2.348516 4.834206 5.081098 20 C 5.089531 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858688 3.287807 2.400765 3.209202 22 C 1.744156 4.999245 4.711380 2.897270 3.853170 23 C 1.714746 5.954375 7.090686 4.492334 5.400895 24 C 2.544337 6.145742 6.715006 4.925366 5.887567 25 C 3.990143 7.181809 7.783820 6.380396 7.346502 26 C 4.704103 8.088050 9.118339 7.340031 8.292389 27 C 6.080046 9.175993 10.173191 8.675130 9.634575 28 C 6.766486 9.453908 10.071070 9.150082 10.118593 29 C 6.301430 8.702616 8.888059 8.409935 9.369521 30 C 4.984773 7.547474 7.664579 7.025165 7.983361 31 C 8.200487 10.720381 11.338245 10.581241 11.550126 32 H 7.355250 6.829649 5.304827 4.624438 3.686683 33 H 7.409139 7.283446 2.645078 4.952329 4.634897 34 H 2.936750 2.589537 4.465345 2.442848 2.777723 35 H 6.137802 2.691805 4.500753 6.010277 6.337975 36 H 3.746803 5.601664 3.115528 3.330551 4.068681 37 H 2.445987 6.533582 8.117849 5.261509 6.111751 38 H 4.425633 8.115838 9.442077 7.187682 8.107197 39 H 6.779940 9.955574 11.187287 9.467583 10.414207 40 H 7.129243 9.169696 9.041845 9.034080 9.976862 41 H 4.917897 7.101990 6.741474 6.579987 7.511051 42 H 5.279828 6.503944 2.253531 3.356069 3.545598 43 H 4.721274 6.969427 3.798880 2.592535 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624844 6.143113 0.000000 10 N 15.695936 14.237754 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192994 14.599597 13 C 3.609695 2.430552 1.454119 4.890617 12.329520 14 C 4.486902 2.878175 2.439436 3.775236 11.375943 15 C 4.932077 3.737512 3.277561 3.613910 11.001287 16 C 5.572761 4.240839 4.210738 4.032211 11.152852 17 C 6.167280 5.196791 5.145754 4.821200 11.389207 18 C 6.428423 5.860433 5.508004 5.077970 11.242633 19 C 5.632038 5.313741 4.699833 5.040476 11.474500 20 C 4.718757 4.221958 3.484200 4.549810 11.525540 21 C 5.785696 4.342545 3.762044 2.408834 9.953409 22 C 7.089234 5.399680 5.043876 1.299943 8.874827 23 C 9.190050 7.252023 7.174731 2.307193 7.768308 24 C 9.305658 7.567484 7.248439 1.377413 6.864475 25 C 10.635561 8.980050 8.574768 2.458903 5.389582 26 C 11.809489 10.034784 9.735397 3.740013 4.831799 27 C 13.046292 11.337760 10.970956 4.878484 3.509017 28 C 13.225431 11.689851 11.177902 5.072498 2.596077 29 C 12.197635 10.807791 10.191626 4.225050 3.510714 30 C 10.868234 9.433804 8.851377 2.839468 4.834405 31 C 14.588761 13.099157 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196229 33 H 2.150754 3.226493 2.129907 7.328670 14.507678 34 H 5.889637 4.234803 4.478540 4.133288 11.245712 35 H 7.476202 6.945007 6.585427 5.462182 10.934945 36 H 6.035502 4.889722 4.040665 2.560895 9.709129 37 H 10.047586 8.027832 8.066937 3.350035 7.731948 38 H 11.843727 9.940935 9.778398 4.093737 5.635768 39 H 13.956262 12.175582 11.874106 5.844507 3.486047 40 H 12.523180 11.289859 10.572948 4.860294 3.488925 41 H 10.092459 8.809190 8.125922 2.464090 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119321 43 H 4.148919 2.782558 2.084950 5.094640 12.401771 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617666 1.516418 0.000000 15 C 4.669382 4.121849 2.677888 1.554084 0.000000 16 C 5.076651 5.054658 3.893786 2.587352 1.485036 17 C 5.804669 5.750649 4.986981 3.821155 2.457553 18 C 6.367284 5.878467 5.296792 4.361677 2.818460 19 C 5.790373 4.924659 4.472742 3.852774 2.412782 20 C 4.842349 3.857264 3.148130 2.661753 1.475209 21 C 5.490171 4.794193 2.596800 1.472554 1.574314 22 C 6.620573 6.175856 3.877934 2.617416 2.674256 23 C 8.505921 8.401521 6.079233 4.784841 4.870482 24 C 8.805467 8.377699 6.027455 4.829450 4.733789 25 C 10.207315 9.648562 7.302168 6.183552 5.979424 26 C 11.287301 10.867328 8.478193 7.327590 7.201194 27 C 12.581955 12.060352 9.681328 8.578756 8.381062 28 C 12.897487 12.167668 9.859686 8.845015 8.525965 29 C 11.973642 11.100832 8.876576 7.932151 7.531741 30 C 10.607209 9.795985 7.550125 6.561641 6.195914 31 C 14.298458 13.507454 11.221008 10.243214 9.889704 32 H 1.080210 3.134448 4.462126 4.884482 5.443162 33 H 3.150011 1.080287 2.876186 4.058924 4.419179 34 H 5.158956 5.481564 4.171696 2.768380 2.226661 35 H 7.438311 6.928337 6.317247 5.342630 3.791067 36 H 5.962894 4.893757 2.760787 2.185908 2.209893 37 H 9.275913 9.324068 7.023688 5.725014 5.841736 38 H 11.208072 10.977454 8.574723 7.378821 7.371391 39 H 13.433034 12.999594 10.596321 9.473766 9.322415 40 H 12.409223 11.385432 9.264921 8.416926 7.934600 41 H 9.933496 8.985734 6.839104 5.935701 5.484825 42 H 4.143983 2.665994 1.087397 2.175500 2.896548 43 H 3.893547 3.176325 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726961 4.044955 3.616469 2.649924 22 C 3.095915 4.133874 4.643439 4.573460 3.880563 23 C 4.720570 5.567121 6.300262 6.604455 6.139453 24 C 4.841461 5.576974 5.999949 6.180783 5.785549 25 C 6.105069 6.668339 6.902512 7.107744 6.857856 26 C 7.184226 7.737144 8.085414 8.398135 8.165718 27 C 8.393873 8.844658 9.059918 9.373626 9.231193 28 C 8.669927 9.021866 9.011166 9.236486 9.178263 29 C 7.809804 8.134466 7.976014 8.089094 8.044959 30 C 6.494071 6.916422 6.853538 6.941255 6.801723 31 C 10.038479 10.319843 10.226153 10.455892 10.464149 32 H 5.612709 6.269264 6.959904 6.533142 5.690501 33 H 5.522166 6.127723 6.006416 4.885300 3.868616 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381289 4.359028 3.684826 2.728058 37 H 5.538028 6.326398 7.149650 7.561300 7.141941 38 H 7.236510 7.864407 8.396520 8.771458 8.475810 39 H 9.260507 9.713387 10.000870 10.371289 10.228831 40 H 8.305071 8.541648 8.202112 8.234268 8.265139 41 H 5.936119 6.332343 6.118554 6.072540 5.934848 42 H 4.305814 5.242899 5.254459 4.231884 2.933983 43 H 4.676036 5.872256 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097030 4.721655 3.024832 2.507392 1.400824 27 C 7.281675 5.973539 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209429 4.268414 2.793506 29 C 6.486413 5.516681 4.953245 3.764001 2.421446 30 C 5.125061 4.130580 3.771787 2.484877 1.400292 31 C 8.829908 7.726985 6.623695 5.706799 4.231903 32 H 6.320221 7.339356 9.052713 9.475914 10.908694 33 H 4.999399 6.450237 8.783477 8.595307 9.769728 34 H 2.968771 3.076153 4.279155 4.701675 6.052663 35 H 4.842936 5.244581 6.654019 6.264964 6.981855 36 H 1.085542 2.129428 4.483872 3.906918 4.937876 37 H 4.931126 3.482383 1.080023 2.211394 2.944255 38 H 6.291921 4.839892 2.725381 2.734145 2.161374 39 H 8.227240 6.869126 5.071576 4.655328 3.406622 40 H 6.949370 6.155329 5.896408 4.634549 3.406264 41 H 4.466927 3.730118 4.035687 2.673466 2.145541 42 H 2.752524 4.145138 6.480886 6.199317 7.341428 43 H 3.077337 4.102062 6.081189 6.113103 7.381798 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249438 13.639027 12.769221 11.391955 33 H 11.047005 12.169959 12.157111 11.016450 9.767272 34 H 6.985982 8.266548 8.714483 7.997205 6.665114 35 H 8.114428 8.972905 8.842791 7.825058 6.828436 36 H 6.256483 7.319957 7.303549 6.217671 4.927899 37 H 2.914796 4.248420 5.283667 5.309342 4.310930 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874066 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599604 9.713037 9.737730 8.653322 7.387279 43 H 8.470730 9.682886 9.934985 9.031909 7.721400 31 32 33 34 35 31 C 0.000000 32 H 15.054180 0.000000 33 H 13.448188 4.165531 0.000000 34 H 10.112846 5.561697 6.092754 0.000000 35 H 9.972594 8.003780 6.997613 4.185578 0.000000 36 H 8.622637 6.889622 4.865448 3.979352 5.083132 37 H 6.626399 9.743007 9.761303 4.968423 7.445117 38 H 4.587856 11.772495 11.255789 6.877790 8.490707 39 H 2.672164 14.060656 13.148266 9.052599 9.897770 40 H 2.673248 13.250267 11.202936 8.612463 7.985602 41 H 4.602988 10.766430 8.885874 6.258021 6.131324 42 H 11.045233 5.193493 2.568673 4.792613 6.215874 43 H 11.294522 4.798114 3.534787 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605884 2.255521 0.000000 39 H 8.319474 4.703010 2.462462 0.000000 40 H 6.541005 6.331130 4.957396 4.298185 0.000000 41 H 4.124343 4.781602 4.293615 4.957498 2.485962 42 H 2.492206 7.489582 8.827414 10.680007 8.921719 43 H 3.227048 6.963877 8.499279 10.550131 9.473402 41 42 43 41 H 0.000000 42 H 6.571596 0.000000 43 H 7.097946 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256890 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7048654745 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000008 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2141. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 2406 2026. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2141. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3418 2672. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001520 -0.000000361 -0.000000018 2 9 -0.000000474 -0.000001954 0.000000434 3 9 -0.000001630 0.000001389 -0.000000080 4 8 0.000001083 0.000000761 -0.000000293 5 1 0.000001135 0.000000975 -0.000000219 6 7 -0.000000527 0.000002517 -0.000000418 7 7 0.000000572 0.000001764 -0.000000450 8 7 -0.000000137 0.000002008 -0.000000321 9 7 0.000000352 -0.000000091 -0.000000115 10 7 -0.000000194 -0.000002290 0.000000380 11 6 0.000000245 0.000002051 -0.000000209 12 6 -0.000000796 0.000002657 -0.000000503 13 6 0.000000024 0.000002035 -0.000000342 14 6 0.000000184 0.000000841 -0.000000163 15 6 -0.000000419 0.000000372 0.000000100 16 6 -0.000000257 -0.000000625 0.000000105 17 6 -0.000001061 -0.000001173 0.000000224 18 6 -0.000001774 -0.000000974 0.000000376 19 6 -0.000002110 -0.000000235 0.000000284 20 6 -0.000001588 0.000000555 0.000000022 21 6 -0.000000078 0.000000654 -0.000000129 22 6 0.000000464 0.000000023 -0.000000024 23 6 0.000001555 -0.000001071 -0.000000099 24 6 0.000000827 -0.000000863 -0.000000044 25 6 0.000000600 -0.000001074 0.000000159 26 6 0.000001203 -0.000001665 0.000000339 27 6 0.000001146 -0.000001695 0.000000272 28 6 0.000000181 -0.000001662 0.000000335 29 6 -0.000000600 -0.000001293 0.000000391 30 6 -0.000000258 -0.000000668 0.000000235 31 6 0.000000010 -0.000002068 0.000000174 32 1 0.000000612 0.000001870 -0.000000378 33 1 -0.000001333 0.000002895 -0.000000332 34 1 0.000000485 -0.000000781 0.000000085 35 1 -0.000002171 -0.000001655 0.000000482 36 1 -0.000000567 0.000001017 -0.000000118 37 1 0.000002179 -0.000001333 0.000000018 38 1 0.000001994 -0.000001682 0.000000074 39 1 0.000001624 -0.000002227 0.000000193 40 1 -0.000001169 -0.000001108 0.000000250 41 1 -0.000000773 -0.000000535 0.000000104 42 1 -0.000000634 0.000002279 -0.000000311 43 1 0.000000554 0.000002422 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002895 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000067 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= -6.82D-12 DEPred=-2.97D-12 R= 2.30D+00 Trust test= 2.30D+00 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-9.31408583D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25117 0.74883 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 -0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 -0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 -0.00000 0.00000 0.00000 2.74789 R13 2.45654 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-0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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=-7.136429D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584614 5.330262 7.265206 2 9 0 -1.125411 7.963685 3.821199 3 9 0 3.877726 9.621051 3.833797 4 8 0 3.100378 5.639144 4.899511 5 1 0 3.273668 5.388919 3.970149 6 7 0 5.295560 7.402826 0.961024 7 7 0 4.412875 6.002091 2.487234 8 7 0 4.967168 7.072489 3.096495 9 7 0 2.037911 7.548860 8.475190 10 7 0 -0.336796 9.378606 15.477747 11 6 0 4.632031 6.248127 1.207810 12 6 0 5.484379 7.896136 2.171191 13 6 0 4.926704 7.188446 4.545418 14 6 0 3.519857 6.944318 5.056013 15 6 0 2.407640 8.020049 4.911256 16 6 0 1.048160 7.531990 4.566375 17 6 0 0.103988 8.391359 4.139972 18 6 0 0.340289 9.823174 4.264328 19 6 0 1.629402 10.191014 4.202188 20 6 0 2.656472 9.360467 4.347693 21 6 0 3.044768 7.597284 6.287411 22 6 0 2.261838 6.935267 7.351263 23 6 0 0.958159 5.544114 8.847033 24 6 0 1.299523 6.773128 9.341383 25 6 0 0.947517 7.316332 10.666805 26 6 0 0.338430 6.517496 11.643115 27 6 0 0.004408 7.043550 12.880770 28 6 0 0.282822 8.386617 13.160066 29 6 0 0.896315 9.193160 12.195954 30 6 0 1.224931 8.657239 10.959771 31 6 0 -0.060408 8.936572 14.444094 32 1 0 4.301030 5.570789 0.434179 33 1 0 5.970550 8.826976 2.424556 34 1 0 0.817715 6.479361 4.673694 35 1 0 -0.478024 10.458591 4.597179 36 1 0 3.667897 8.390606 6.688352 37 1 0 0.377279 4.763387 9.315535 38 1 0 0.129745 5.472113 11.442462 39 1 0 -0.466016 6.422468 13.634633 40 1 0 1.110223 10.232252 12.419967 41 1 0 1.700109 9.271593 10.204301 42 1 0 5.298543 8.173770 4.816169 43 1 0 5.571028 6.420320 4.982508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112763 0.000000 3 F 5.953470 5.270522 0.000000 4 O 2.826564 4.942017 4.194711 0.000000 5 H 3.703208 5.099363 4.277197 0.977934 0.000000 6 N 7.603247 7.051527 3.896614 4.841599 4.147132 7 N 5.592802 6.024942 3.898267 2.770101 1.967945 8 N 5.644039 6.199915 2.868043 2.964835 2.542758 9 N 2.567434 5.642546 5.405684 4.190624 5.146633 10 N 9.355572 11.768561 12.385578 11.734429 12.703459 11 C 6.842608 6.551418 4.340668 4.042954 3.195920 12 C 6.909477 6.812959 2.884601 4.268631 3.796002 13 C 4.692512 6.144395 2.743051 2.420989 2.510331 14 C 3.351251 4.913491 2.964250 1.379832 1.912845 15 C 3.667889 3.697818 2.425959 2.479664 2.925497 16 C 3.524072 2.337960 3.592672 2.811662 3.146605 17 C 4.618405 1.340128 3.980827 4.138833 4.369251 18 C 5.544355 2.408805 3.569267 5.052490 5.324835 19 C 5.745520 3.563025 2.348516 4.834206 5.081099 20 C 5.089530 4.065813 1.350353 3.788113 4.036913 21 C 2.868366 4.858688 3.287807 2.400765 3.209202 22 C 1.744156 4.999246 4.711379 2.897270 3.853170 23 C 1.714746 5.954376 7.090686 4.492334 5.400895 24 C 2.544337 6.145744 6.715006 4.925366 5.887567 25 C 3.990143 7.181812 7.783820 6.380396 7.346502 26 C 4.704103 8.088057 9.118339 7.340031 8.292389 27 C 6.080046 9.176000 10.173191 8.675130 9.634575 28 C 6.766486 9.453911 10.071070 9.150082 10.118593 29 C 6.301430 8.702616 8.888058 8.409935 9.369521 30 C 4.984773 7.547473 7.664578 7.025165 7.983361 31 C 8.200487 10.720384 11.338245 10.581241 11.550126 32 H 7.355250 6.829650 5.304829 4.624438 3.686683 33 H 7.409139 7.283443 2.645076 4.952329 4.634897 34 H 2.936750 2.589537 4.465345 2.442848 2.777723 35 H 6.137801 2.691805 4.500753 6.010277 6.337975 36 H 3.746803 5.601664 3.115527 3.330551 4.068681 37 H 2.445987 6.533583 8.117849 5.261509 6.111751 38 H 4.425633 8.115848 9.442077 7.187681 8.107196 39 H 6.779940 9.955583 11.187288 9.467582 10.414207 40 H 7.129243 9.169693 9.041844 9.034080 9.976862 41 H 4.917897 7.101985 6.741473 6.579987 7.511051 42 H 5.279829 6.503944 2.253530 3.356070 3.545597 43 H 4.721275 6.969427 3.798880 2.592535 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624844 6.143113 0.000000 10 N 15.695936 14.237754 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192993 14.599597 13 C 3.609695 2.430551 1.454119 4.890617 12.329519 14 C 4.486902 2.878176 2.439436 3.775236 11.375943 15 C 4.932077 3.737513 3.277562 3.613910 11.001288 16 C 5.572760 4.240840 4.210737 4.032212 11.152853 17 C 6.167279 5.196792 5.145754 4.821202 11.389210 18 C 6.428422 5.860434 5.508004 5.077971 11.242635 19 C 5.632038 5.313743 4.699833 5.040477 11.474501 20 C 4.718757 4.221960 3.484201 4.549810 11.525541 21 C 5.785696 4.342545 3.762044 2.408834 9.953409 22 C 7.089234 5.399681 5.043876 1.299943 8.874827 23 C 9.190049 7.252023 7.174731 2.307193 7.768308 24 C 9.305657 7.567484 7.248439 1.377413 6.864475 25 C 10.635560 8.980050 8.574768 2.458903 5.389582 26 C 11.809488 10.034784 9.735396 3.740012 4.831799 27 C 13.046291 11.337760 10.970955 4.878484 3.509017 28 C 13.225431 11.689852 11.177902 5.072498 2.596077 29 C 12.197636 10.807792 10.191626 4.225050 3.510714 30 C 10.868235 9.433805 8.851377 2.839469 4.834404 31 C 14.588761 13.099157 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584424 16.196229 33 H 2.150754 3.226493 2.129907 7.328670 14.507677 34 H 5.889635 4.234804 4.478539 4.133290 11.245714 35 H 7.476202 6.945008 6.585427 5.462182 10.934948 36 H 6.035502 4.889722 4.040665 2.560895 9.709128 37 H 10.047586 8.027833 8.066938 3.350036 7.731948 38 H 11.843726 9.940934 9.778396 4.093736 5.635768 39 H 13.956261 12.175581 11.874104 5.844507 3.486046 40 H 12.523181 11.289860 10.572949 4.860294 3.488925 41 H 10.092459 8.809192 8.125924 2.464091 5.654172 42 H 3.931476 3.305228 2.068794 4.940715 12.119320 43 H 4.148919 2.782557 2.084950 5.094639 12.401770 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065745 3.617665 1.516418 0.000000 15 C 4.669383 4.121848 2.677888 1.554085 0.000000 16 C 5.076652 5.054656 3.893786 2.587352 1.485037 17 C 5.804670 5.750648 4.986981 3.821155 2.457553 18 C 6.367285 5.878466 5.296792 4.361677 2.818460 19 C 5.790374 4.924658 4.472742 3.852774 2.412782 20 C 4.842350 3.857264 3.148130 2.661753 1.475209 21 C 5.490171 4.794193 2.596800 1.472554 1.574314 22 C 6.620573 6.175855 3.877934 2.617416 2.674256 23 C 8.505922 8.401521 6.079233 4.784841 4.870482 24 C 8.805467 8.377698 6.027455 4.829450 4.733789 25 C 10.207315 9.648562 7.302168 6.183552 5.979425 26 C 11.287301 10.867326 8.478191 7.327589 7.201195 27 C 12.581955 12.060351 9.681327 8.578756 8.381064 28 C 12.897487 12.167668 9.859686 8.845015 8.525965 29 C 11.973642 11.100833 8.876577 7.932151 7.531741 30 C 10.607210 9.795985 7.550126 6.561642 6.195914 31 C 14.298459 13.507454 11.221007 10.243214 9.889705 32 H 1.080210 3.134448 4.462126 4.884482 5.443163 33 H 3.150011 1.080287 2.876187 4.058923 4.419178 34 H 5.158956 5.481562 4.171696 2.768380 2.226661 35 H 7.438312 6.928336 6.317247 5.342630 3.791066 36 H 5.962894 4.893756 2.760788 2.185908 2.209893 37 H 9.275913 9.324068 7.023688 5.725014 5.841736 38 H 11.208072 10.977452 8.574720 7.378819 7.371393 39 H 13.433034 12.999592 10.596319 9.473765 9.322417 40 H 12.409224 11.385433 9.264923 8.416927 7.934599 41 H 9.933497 8.985735 6.839106 5.935702 5.484823 42 H 4.143983 2.665994 1.087397 2.175500 2.896548 43 H 3.893547 3.176326 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726961 4.044955 3.616469 2.649924 22 C 3.095916 4.133874 4.643439 4.573460 3.880563 23 C 4.720571 5.567121 6.300262 6.604455 6.139453 24 C 4.841463 5.576976 5.999950 6.180784 5.785549 25 C 6.105071 6.668341 6.902513 7.107744 6.857856 26 C 7.184230 7.737149 8.085419 8.398138 8.165720 27 C 8.393876 8.844663 9.059923 9.373629 9.231195 28 C 8.669928 9.021868 9.011168 9.236488 9.178263 29 C 7.809803 8.134465 7.976013 8.089093 8.044958 30 C 6.494071 6.916421 6.853536 6.941253 6.801722 31 C 10.038481 10.319845 10.226155 10.455894 10.464150 32 H 5.612710 6.269265 6.959906 6.533144 5.690503 33 H 5.522164 6.127721 6.006414 4.885298 3.868614 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478942 4.381289 4.359027 3.684826 2.728057 37 H 5.538028 6.326399 7.149650 7.561300 7.141941 38 H 7.236515 7.864415 8.396527 8.771463 8.475812 39 H 9.260511 9.713394 10.000877 10.371293 10.228833 40 H 8.305069 8.541646 8.202108 8.234266 8.265138 41 H 5.936116 6.332338 6.118548 6.072536 5.934845 42 H 4.305814 5.242899 5.254459 4.231884 2.933983 43 H 4.676036 5.872256 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097030 4.721655 3.024832 2.507392 1.400824 27 C 7.281675 5.973539 4.407832 3.778586 2.421881 28 C 7.448810 6.305958 5.209429 4.268415 2.793506 29 C 6.486413 5.516681 4.953245 3.764001 2.421446 30 C 5.125062 4.130580 3.771787 2.484878 1.400292 31 C 8.829908 7.726985 6.623695 5.706799 4.231903 32 H 6.320222 7.339357 9.052713 9.475914 10.908694 33 H 4.999399 6.450236 8.783476 8.595306 9.769727 34 H 2.968772 3.076154 4.279156 4.701677 6.052665 35 H 4.842936 5.244581 6.654019 6.264965 6.981856 36 H 1.085542 2.129428 4.483872 3.906918 4.937876 37 H 4.931126 3.482383 1.080023 2.211394 2.944254 38 H 6.291920 4.839891 2.725381 2.734145 2.161374 39 H 8.227239 6.869126 5.071577 4.655328 3.406622 40 H 6.949371 6.155330 5.896407 4.634550 3.406264 41 H 4.466928 3.730119 4.035687 2.673466 2.145541 42 H 2.752524 4.145138 6.480887 6.199316 7.341428 43 H 3.077337 4.102061 6.081189 6.113103 7.381797 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398712 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926387 13.249438 13.639028 12.769221 11.391956 33 H 11.047004 12.169957 12.157110 11.016450 9.767272 34 H 6.985986 8.266552 8.714485 7.997205 6.665114 35 H 8.114434 8.972911 8.842794 7.825057 6.828434 36 H 6.256482 7.319956 7.303549 6.217672 4.927900 37 H 2.914797 4.248421 5.283667 5.309341 4.310929 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874066 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599602 9.713035 9.737729 8.653323 7.387280 43 H 8.470727 9.682883 9.934984 9.031910 7.721402 31 32 33 34 35 31 C 0.000000 32 H 15.054180 0.000000 33 H 13.448187 4.165531 0.000000 34 H 10.112848 5.561697 6.092752 0.000000 35 H 9.972596 8.003782 6.997610 4.185578 0.000000 36 H 8.622637 6.889623 4.865448 3.979352 5.083132 37 H 6.626399 9.743008 9.761302 4.968424 7.445117 38 H 4.587856 11.772495 11.255786 6.877796 8.490715 39 H 2.672164 14.060657 13.148264 9.052604 9.897778 40 H 2.673248 13.250268 11.202937 8.612462 7.985597 41 H 4.602988 10.766430 8.885875 6.258019 6.131317 42 H 11.045232 5.193493 2.568673 4.792613 6.215874 43 H 11.294521 4.798113 3.534788 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605882 2.255523 0.000000 39 H 8.319472 4.703010 2.462462 0.000000 40 H 6.541006 6.331129 4.957396 4.298185 0.000000 41 H 4.124346 4.781601 4.293615 4.957498 2.485962 42 H 2.492206 7.489582 8.827410 10.680005 8.921721 43 H 3.227048 6.963877 8.499274 10.550127 9.473405 41 42 43 41 H 0.000000 42 H 6.571599 0.000000 43 H 7.097950 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256889 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7047917803 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000006 0.000004 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 3309 2653. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2003 764. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001574 -0.000000440 -0.000000123 2 9 -0.000000595 -0.000001979 0.000000409 3 9 -0.000001724 0.000001370 -0.000000082 4 8 0.000001108 0.000000798 -0.000000274 5 1 0.000001128 0.000000945 -0.000000249 6 7 -0.000000520 0.000002509 -0.000000348 7 7 0.000000519 0.000001827 -0.000000348 8 7 -0.000000023 0.000002137 -0.000000330 9 7 0.000000139 -0.000000210 0.000000088 10 7 -0.000000218 -0.000002243 0.000000449 11 6 0.000000219 0.000002071 -0.000000407 12 6 -0.000000806 0.000002552 -0.000000408 13 6 -0.000000001 0.000002030 -0.000000358 14 6 0.000000175 0.000000928 -0.000000214 15 6 -0.000000494 0.000000386 0.000000029 16 6 -0.000000212 -0.000000577 0.000000136 17 6 -0.000000866 -0.000001286 0.000000313 18 6 -0.000001802 -0.000000943 0.000000345 19 6 -0.000002013 -0.000000249 0.000000272 20 6 -0.000001533 0.000000499 0.000000050 21 6 -0.000000070 0.000000656 -0.000000211 22 6 0.000000479 0.000000004 -0.000000042 23 6 0.000001616 -0.000000870 0.000000022 24 6 0.000000825 -0.000000709 0.000000102 25 6 0.000000629 -0.000001080 0.000000091 26 6 0.000001286 -0.000001514 0.000000056 27 6 0.000001016 -0.000001992 0.000000167 28 6 0.000000201 -0.000001684 0.000000250 29 6 -0.000000385 -0.000001157 0.000000138 30 6 -0.000000234 -0.000000982 0.000000158 31 6 -0.000000072 -0.000001959 0.000000467 32 1 0.000000598 0.000001872 -0.000000369 33 1 -0.000001346 0.000002828 -0.000000348 34 1 0.000000481 -0.000000737 0.000000082 35 1 -0.000002210 -0.000001624 0.000000497 36 1 -0.000000555 0.000001013 -0.000000095 37 1 0.000002180 -0.000001360 0.000000014 38 1 0.000001934 -0.000001656 0.000000097 39 1 0.000001543 -0.000002221 0.000000252 40 1 -0.000001130 -0.000001059 0.000000324 41 1 -0.000000752 -0.000000548 0.000000193 42 1 -0.000000650 0.000002233 -0.000000322 43 1 0.000000563 0.000002422 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002828 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 0.000000175 RMS 0.000000029 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= 2.86D-11 DEPred=-7.14D-12 R=-4.01D+00 Trust test=-4.01D+00 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.14189767D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76993 0.23007 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 -0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 -0.00000 0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 -0.00000 -0.00000 2.74789 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0.00089 -0.00000 -0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 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 0.000002 0.000004 YES Predicted change in Energy=-7.463497D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584617 5.330261 7.265207 2 9 0 -1.125411 7.963685 3.821204 3 9 0 3.877725 9.621050 3.833796 4 8 0 3.100379 5.639144 4.899511 5 1 0 3.273667 5.388919 3.970149 6 7 0 5.295559 7.402827 0.961023 7 7 0 4.412872 6.002092 2.487233 8 7 0 4.967167 7.072489 3.096494 9 7 0 2.037913 7.548859 8.475191 10 7 0 -0.336800 9.378608 15.477745 11 6 0 4.632028 6.248129 1.207809 12 6 0 5.484379 7.896136 2.171190 13 6 0 4.926705 7.188446 4.545417 14 6 0 3.519858 6.944318 5.056013 15 6 0 2.407641 8.020049 4.911257 16 6 0 1.048160 7.531989 4.566377 17 6 0 0.103988 8.391359 4.139975 18 6 0 0.340289 9.823174 4.264332 19 6 0 1.629402 10.191013 4.202190 20 6 0 2.656473 9.360467 4.347694 21 6 0 3.044770 7.597283 6.287412 22 6 0 2.261840 6.935266 7.351264 23 6 0 0.958161 5.544113 8.847034 24 6 0 1.299524 6.773128 9.341384 25 6 0 0.947518 7.316332 10.666805 26 6 0 0.338429 6.517497 11.643114 27 6 0 0.004406 7.043551 12.880769 28 6 0 0.282820 8.386618 13.160065 29 6 0 0.896314 9.193161 12.195953 30 6 0 1.224932 8.657239 10.959771 31 6 0 -0.060411 8.936574 14.444092 32 1 0 4.301026 5.570792 0.434178 33 1 0 5.970552 8.826975 2.424556 34 1 0 0.817715 6.479361 4.673696 35 1 0 -0.478023 10.458590 4.597184 36 1 0 3.667899 8.390605 6.688352 37 1 0 0.377281 4.763386 9.315535 38 1 0 0.129744 5.472114 11.442461 39 1 0 -0.466018 6.422470 13.634632 40 1 0 1.110222 10.232253 12.419965 41 1 0 1.700110 9.271592 10.204301 42 1 0 5.298544 8.173769 4.816168 43 1 0 5.571029 6.420320 4.982506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112762 0.000000 3 F 5.953470 5.270522 0.000000 4 O 2.826564 4.942018 4.194711 0.000000 5 H 3.703207 5.099362 4.277197 0.977934 0.000000 6 N 7.603247 7.051529 3.896613 4.841600 4.147133 7 N 5.592801 6.024940 3.898265 2.770100 1.967945 8 N 5.644039 6.199915 2.868042 2.964835 2.542759 9 N 2.567434 5.642543 5.405685 4.190624 5.146633 10 N 9.355572 11.768554 12.385578 11.734429 12.703459 11 C 6.842607 6.551418 4.340666 4.042954 3.195920 12 C 6.909478 6.812961 2.884602 4.268631 3.796003 13 C 4.692511 6.144395 2.743051 2.420989 2.510331 14 C 3.351250 4.913491 2.964251 1.379832 1.912845 15 C 3.667889 3.697818 2.425959 2.479664 2.925497 16 C 3.524071 2.337960 3.592672 2.811662 3.146604 17 C 4.618404 1.340128 3.980826 4.138833 4.369251 18 C 5.544355 2.408805 3.569267 5.052490 5.324835 19 C 5.745520 3.563024 2.348516 4.834206 5.081098 20 C 5.089531 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858688 3.287807 2.400765 3.209202 22 C 1.744156 4.999244 4.711380 2.897270 3.853170 23 C 1.714746 5.954374 7.090686 4.492334 5.400895 24 C 2.544337 6.145740 6.715006 4.925366 5.887567 25 C 3.990143 7.181807 7.783820 6.380396 7.346502 26 C 4.704103 8.088051 9.118339 7.340031 8.292389 27 C 6.080046 9.175994 10.173191 8.675130 9.634575 28 C 6.766486 9.453905 10.071070 9.150082 10.118593 29 C 6.301429 8.702610 8.888058 8.409935 9.369521 30 C 4.984773 7.547468 7.664579 7.025166 7.983361 31 C 8.200487 10.720377 11.338245 10.581241 11.550126 32 H 7.355250 6.829649 5.304826 4.624438 3.686683 33 H 7.409140 7.283447 2.645078 4.952330 4.634897 34 H 2.936750 2.589537 4.465345 2.442849 2.777723 35 H 6.137801 2.691805 4.500753 6.010277 6.337974 36 H 3.746803 5.601663 3.115528 3.330551 4.068681 37 H 2.445987 6.533580 8.117849 5.261509 6.111751 38 H 4.425633 8.115843 9.442077 7.187682 8.107196 39 H 6.779940 9.955577 11.187288 9.467583 10.414207 40 H 7.129243 9.169687 9.041844 9.034081 9.976862 41 H 4.917897 7.101980 6.741473 6.579987 7.511051 42 H 5.279828 6.503944 2.253531 3.356070 3.545598 43 H 4.721275 6.969427 3.798880 2.592535 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624844 6.143113 0.000000 10 N 15.695936 14.237754 13.665490 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431145 12 C 1.320421 2.198957 1.342420 7.192994 14.599598 13 C 3.609695 2.430552 1.454119 4.890617 12.329521 14 C 4.486902 2.878175 2.439436 3.775236 11.375943 15 C 4.932077 3.737511 3.277561 3.613909 11.001287 16 C 5.572761 4.240838 4.210738 4.032210 11.152850 17 C 6.167280 5.196791 5.145754 4.821199 11.389204 18 C 6.428424 5.860433 5.508004 5.077968 11.242630 19 C 5.632038 5.313741 4.699833 5.040475 11.474497 20 C 4.718757 4.221958 3.484200 4.549810 11.525539 21 C 5.785696 4.342545 3.762044 2.408834 9.953410 22 C 7.089234 5.399680 5.043876 1.299943 8.874827 23 C 9.190050 7.252023 7.174731 2.307193 7.768308 24 C 9.305658 7.567484 7.248439 1.377413 6.864475 25 C 10.635561 8.980050 8.574768 2.458903 5.389582 26 C 11.809489 10.034784 9.735397 3.740012 4.831799 27 C 13.046292 11.337760 10.970956 4.878484 3.509017 28 C 13.225431 11.689851 11.177902 5.072498 2.596077 29 C 12.197636 10.807791 10.191627 4.225050 3.510715 30 C 10.868235 9.433804 8.851377 2.839469 4.834405 31 C 14.588761 13.099157 12.550671 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196228 33 H 2.150754 3.226493 2.129907 7.328671 14.507678 34 H 5.889636 4.234803 4.478540 4.133288 11.245711 35 H 7.476203 6.945007 6.585427 5.462180 10.934940 36 H 6.035502 4.889722 4.040665 2.560895 9.709129 37 H 10.047586 8.027833 8.066938 3.350036 7.731948 38 H 11.843726 9.940934 9.778396 4.093736 5.635768 39 H 13.956262 12.175581 11.874105 5.844507 3.486047 40 H 12.523181 11.289859 10.572949 4.860294 3.488925 41 H 10.092459 8.809191 8.125924 2.464091 5.654173 42 H 3.931476 3.305228 2.068794 4.940716 12.119321 43 H 4.148919 2.782558 2.084950 5.094640 12.401772 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617666 1.516418 0.000000 15 C 4.669382 4.121849 2.677888 1.554084 0.000000 16 C 5.076651 5.054658 3.893786 2.587352 1.485037 17 C 5.804669 5.750650 4.986981 3.821155 2.457553 18 C 6.367284 5.878467 5.296792 4.361677 2.818460 19 C 5.790373 4.924660 4.472742 3.852774 2.412782 20 C 4.842349 3.857265 3.148130 2.661753 1.475209 21 C 5.490170 4.794193 2.596800 1.472554 1.574314 22 C 6.620573 6.175856 3.877935 2.617416 2.674256 23 C 8.505921 8.401521 6.079233 4.784841 4.870481 24 C 8.805467 8.377699 6.027456 4.829450 4.733789 25 C 10.207315 9.648562 7.302169 6.183552 5.979424 26 C 11.287300 10.867327 8.478192 7.327589 7.201194 27 C 12.581954 12.060352 9.681328 8.578756 8.381062 28 C 12.897487 12.167669 9.859687 8.845015 8.525964 29 C 11.973641 11.100833 8.876578 7.932151 7.531739 30 C 10.607209 9.795985 7.550126 6.561642 6.195913 31 C 14.298458 13.507455 11.221009 10.243214 9.889704 32 H 1.080210 3.134448 4.462126 4.884481 5.443161 33 H 3.150011 1.080287 2.876186 4.058924 4.419179 34 H 5.158956 5.481564 4.171696 2.768380 2.226661 35 H 7.438311 6.928337 6.317247 5.342630 3.791066 36 H 5.962894 4.893757 2.760787 2.185908 2.209893 37 H 9.275913 9.324068 7.023688 5.725014 5.841736 38 H 11.208072 10.977453 8.574721 7.378820 7.371392 39 H 13.433034 12.999593 10.596320 9.473766 9.322416 40 H 12.409223 11.385433 9.264923 8.416927 7.934598 41 H 9.933496 8.985736 6.839106 5.935702 5.484822 42 H 4.143983 2.665994 1.087397 2.175500 2.896547 43 H 3.893547 3.176325 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726961 4.044954 3.616469 2.649924 22 C 3.095915 4.133873 4.643438 4.573459 3.880562 23 C 4.720569 5.567120 6.300261 6.604454 6.139453 24 C 4.841461 5.576973 5.999947 6.180782 5.785548 25 C 6.105068 6.668338 6.902510 7.107742 6.857855 26 C 7.184227 7.737145 8.085415 8.398136 8.165719 27 C 8.393873 8.844658 9.059918 9.373626 9.231193 28 C 8.669925 9.021863 9.011163 9.236484 9.178262 29 C 7.809800 8.134461 7.976008 8.089090 8.044957 30 C 6.494068 6.916417 6.853532 6.941250 6.801721 31 C 10.038478 10.319840 10.226150 10.455890 10.464148 32 H 5.612709 6.269263 6.959904 6.533141 5.690501 33 H 5.522167 6.127724 6.006417 4.885301 3.868617 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381289 4.359027 3.684826 2.728058 37 H 5.538027 6.326397 7.149648 7.561299 7.141940 38 H 7.236512 7.864411 8.396523 8.771460 8.475811 39 H 9.260508 9.713389 10.000872 10.371290 10.228831 40 H 8.305066 8.541641 8.202103 8.234262 8.265136 41 H 5.936114 6.332335 6.118545 6.072534 5.934844 42 H 4.305814 5.242899 5.254459 4.231884 2.933983 43 H 4.676036 5.872256 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097030 4.721655 3.024832 2.507392 1.400824 27 C 7.281675 5.973539 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209429 4.268415 2.793506 29 C 6.486413 5.516681 4.953245 3.764001 2.421446 30 C 5.125062 4.130580 3.771787 2.484877 1.400292 31 C 8.829908 7.726985 6.623695 5.706799 4.231903 32 H 6.320221 7.339356 9.052713 9.475914 10.908693 33 H 4.999400 6.450237 8.783477 8.595307 9.769728 34 H 2.968771 3.076153 4.279154 4.701675 6.052663 35 H 4.842935 5.244580 6.654017 6.264962 6.981852 36 H 1.085542 2.129428 4.483872 3.906918 4.937876 37 H 4.931126 3.482383 1.080023 2.211394 2.944254 38 H 6.291920 4.839891 2.725381 2.734145 2.161374 39 H 8.227239 6.869126 5.071577 4.655328 3.406622 40 H 6.949371 6.155330 5.896407 4.634549 3.406264 41 H 4.466928 3.730118 4.035687 2.673466 2.145541 42 H 2.752524 4.145138 6.480887 6.199317 7.341428 43 H 3.077337 4.102062 6.081189 6.113104 7.381798 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249438 13.639027 12.769220 11.391954 33 H 11.047005 12.169959 12.157111 11.016451 9.767273 34 H 6.985983 8.266549 8.714482 7.997202 6.665112 35 H 8.114429 8.972905 8.842787 7.825051 6.828429 36 H 6.256482 7.319956 7.303550 6.217672 4.927900 37 H 2.914796 4.248421 5.283667 5.309341 4.310929 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599603 9.713036 9.737730 8.653324 7.387280 43 H 8.470729 9.682885 9.934986 9.031912 7.721403 31 32 33 34 35 31 C 0.000000 32 H 15.054179 0.000000 33 H 13.448189 4.165531 0.000000 34 H 10.112845 5.561696 6.092754 0.000000 35 H 9.972589 8.003780 6.997614 4.185578 0.000000 36 H 8.622638 6.889622 4.865448 3.979352 5.083131 37 H 6.626399 9.743007 9.761303 4.968423 7.445115 38 H 4.587857 11.772495 11.255787 6.877793 8.490710 39 H 2.672164 14.060656 13.148265 9.052601 9.897772 40 H 2.673248 13.250266 11.202938 8.612459 7.985591 41 H 4.602988 10.766429 8.885876 6.258016 6.131313 42 H 11.045233 5.193493 2.568673 4.792613 6.215873 43 H 11.294523 4.798114 3.534787 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605883 2.255523 0.000000 39 H 8.319473 4.703010 2.462462 0.000000 40 H 6.541007 6.331129 4.957396 4.298186 0.000000 41 H 4.124346 4.781601 4.293615 4.957498 2.485962 42 H 2.492206 7.489582 8.827411 10.680006 8.921722 43 H 3.227048 6.963877 8.499276 10.550129 9.473407 41 42 43 41 H 0.000000 42 H 6.571599 0.000000 43 H 7.097951 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049068170 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3309 2653. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2137 414. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 1 cycles NFock= 1 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 0.000001562 -0.000000421 -0.000000162 2 9 -0.000000669 -0.000002024 0.000000318 3 9 -0.000001713 0.000001378 0.000000011 4 8 0.000001084 0.000000817 -0.000000231 5 1 0.000001165 0.000000915 -0.000000280 6 7 -0.000000592 0.000002517 -0.000000295 7 7 0.000000686 0.000001717 -0.000000270 8 7 -0.000000052 0.000002324 -0.000000370 9 7 0.000000145 -0.000000250 0.000000179 10 7 -0.000000128 -0.000002256 0.000000548 11 6 0.000000383 0.000001989 -0.000000528 12 6 -0.000000959 0.000002573 -0.000000354 13 6 -0.000000059 0.000002028 -0.000000361 14 6 0.000000178 0.000001030 -0.000000221 15 6 -0.000000580 0.000000352 0.000000001 16 6 -0.000000204 -0.000000556 0.000000194 17 6 -0.000000695 -0.000001296 0.000000345 18 6 -0.000001805 -0.000000960 0.000000290 19 6 -0.000002010 -0.000000268 0.000000235 20 6 -0.000001533 0.000000495 0.000000061 21 6 -0.000000080 0.000000645 -0.000000199 22 6 0.000000448 -0.000000003 -0.000000137 23 6 0.000001601 -0.000000824 0.000000042 24 6 0.000000828 -0.000000677 0.000000176 25 6 0.000000623 -0.000001076 0.000000039 26 6 0.000001335 -0.000001471 0.000000034 27 6 0.000001086 -0.000001872 0.000000246 28 6 0.000000188 -0.000001646 0.000000354 29 6 -0.000000460 -0.000001218 0.000000233 30 6 -0.000000326 -0.000001020 0.000000157 31 6 -0.000000057 -0.000002067 0.000000139 32 1 0.000000638 0.000001842 -0.000000360 33 1 -0.000001408 0.000002831 -0.000000367 34 1 0.000000480 -0.000000713 0.000000075 35 1 -0.000002231 -0.000001605 0.000000480 36 1 -0.000000557 0.000001024 -0.000000085 37 1 0.000002169 -0.000001379 0.000000014 38 1 0.000001942 -0.000001677 0.000000108 39 1 0.000001584 -0.000002228 0.000000237 40 1 -0.000001140 -0.000001082 0.000000309 41 1 -0.000000777 -0.000000524 0.000000188 42 1 -0.000000655 0.000002213 -0.000000331 43 1 0.000000562 0.000002422 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002831 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 0.000000443 RMS 0.000000113 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 Trust test= 0.00D+00 RLast= 6.39D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.11622167D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441041D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 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2.58512 R35 2.04095 0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 -0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61855 R40 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 -0.00000 0.00000 -0.00000 -0.00000 2.71818 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 -0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 0.00000 0.00000 0.00000 0.00000 1.79422 A4 1.79382 0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 -0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 -0.00000 0.00000 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D95 -0.00597 0.00000 0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13687 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D99 3.12777 -0.00000 0.00000 -0.00001 -0.00001 3.12776 D100 -0.00893 -0.00000 0.00000 -0.00000 -0.00000 -0.00893 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00135 D102 -3.14008 0.00000 0.00000 0.00001 0.00001 -3.14008 D103 3.13537 -0.00000 0.00000 -0.00000 -0.00000 3.13537 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14154 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-9.496995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584510 5.330313 7.265170 2 9 0 -1.125408 7.963701 3.821071 3 9 0 3.877728 9.621065 3.833798 4 8 0 3.100346 5.639166 4.899518 5 1 0 3.273685 5.388917 3.970172 6 7 0 5.295599 7.402781 0.961061 7 7 0 4.412962 6.002033 2.487288 8 7 0 4.967189 7.072473 3.096534 9 7 0 2.037867 7.548883 8.475184 10 7 0 -0.336648 9.378529 15.477832 11 6 0 4.632128 6.248051 1.207862 12 6 0 5.484373 7.896127 2.171220 13 6 0 4.926685 7.188460 4.545453 14 6 0 3.519826 6.944340 5.056017 15 6 0 2.407613 8.020072 4.911228 16 6 0 1.048140 7.532011 4.566315 17 6 0 0.103982 8.391378 4.139878 18 6 0 0.340280 9.823193 4.264227 19 6 0 1.629395 10.191032 4.202121 20 6 0 2.656460 9.360485 4.347662 21 6 0 3.044712 7.597316 6.287400 22 6 0 2.261769 6.935303 7.351245 23 6 0 0.958070 5.544156 8.847004 24 6 0 1.299471 6.773153 9.341372 25 6 0 0.947501 7.316338 10.666811 26 6 0 0.338475 6.517477 11.643138 27 6 0 0.004491 7.043510 12.880812 28 6 0 0.282884 8.386581 13.160110 29 6 0 0.896316 9.193149 12.195981 30 6 0 1.224894 8.657248 10.959779 31 6 0 -0.060301 8.936513 14.444160 32 1 0 4.301176 5.570679 0.434241 33 1 0 5.970492 8.826998 2.424573 34 1 0 0.817692 6.479384 4.673634 35 1 0 -0.478043 10.458614 4.597046 36 1 0 3.667834 8.390639 6.688347 37 1 0 0.377174 4.763437 9.315499 38 1 0 0.129814 5.472089 11.442485 39 1 0 -0.465883 6.422408 13.634690 40 1 0 1.110209 10.232244 12.419995 41 1 0 1.700028 9.271621 10.204296 42 1 0 5.298516 8.173789 4.816197 43 1 0 5.570999 6.420343 4.982573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112749 0.000000 3 F 5.953462 5.270521 0.000000 4 O 2.826563 4.942014 4.194711 0.000000 5 H 3.703210 5.099389 4.277212 0.977934 0.000000 6 N 7.603229 7.051498 3.896634 4.841582 4.147111 7 N 5.592808 6.025003 3.898328 2.770106 1.967945 8 N 5.644038 6.199917 2.868066 2.964831 2.542746 9 N 2.567434 5.642619 5.405690 4.190617 5.146634 10 N 9.355571 11.768770 12.385609 11.734415 12.703454 11 C 6.842602 6.551453 4.340723 4.042947 3.195909 12 C 6.909461 6.812912 2.884594 4.268614 3.795981 13 C 4.692516 6.144393 2.743051 2.420990 2.510322 14 C 3.351251 4.913490 2.964249 1.379831 1.912848 15 C 3.667880 3.697818 2.425958 2.479663 2.925517 16 C 3.524058 2.337960 3.592672 2.811660 3.146631 17 C 4.618391 1.340128 3.980826 4.138831 4.369278 18 C 5.544343 2.408805 3.569267 5.052489 5.324861 19 C 5.745509 3.563024 2.348516 4.834205 5.081122 20 C 5.089520 4.065812 1.350354 3.788113 4.036932 21 C 2.868366 4.858694 3.287801 2.400763 3.209206 22 C 1.744156 4.999269 4.711377 2.897265 3.853173 23 C 1.714746 5.954417 7.090685 4.492329 5.400895 24 C 2.544337 6.145825 6.715012 4.925358 5.887566 25 C 3.990142 7.181935 7.783833 6.380385 7.346500 26 C 4.704101 8.088216 9.118353 7.340012 8.292377 27 C 6.080044 9.176183 10.173211 8.675112 9.634564 28 C 6.766485 9.454087 10.071095 9.150069 10.118589 29 C 6.301429 8.702759 8.888083 8.409930 9.369525 30 C 4.984772 7.547587 7.664598 7.025162 7.983367 31 C 8.200486 10.720579 11.338274 10.581227 11.550122 32 H 7.355246 6.829714 5.304897 4.624433 3.686676 33 H 7.409117 7.283357 2.645017 4.952308 4.634872 34 H 2.936738 2.589536 4.465345 2.442846 2.777747 35 H 6.137791 2.691804 4.500753 6.010277 6.338002 36 H 3.746806 5.601671 3.115518 3.330549 4.068681 37 H 2.445987 6.533619 8.117848 5.261506 6.111752 38 H 4.425630 8.116012 9.442085 7.187655 8.107176 39 H 6.779938 9.955786 11.187307 9.467560 10.414192 40 H 7.129243 9.169829 9.041873 9.034079 9.976871 41 H 4.917897 7.102063 6.741493 6.579991 7.511065 42 H 5.279835 6.503938 2.253520 3.356070 3.545590 43 H 4.721282 6.969426 3.798878 2.592539 2.714120 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191227 6.624856 6.143107 0.000000 10 N 15.695936 14.237758 13.665471 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825364 15.431159 12 C 1.320421 2.198958 1.342420 7.192979 14.599579 13 C 3.609695 2.430549 1.454118 4.890599 12.329476 14 C 4.486892 2.878194 2.439436 3.775232 11.375935 15 C 4.932072 3.737565 3.277573 3.613933 11.001340 16 C 5.572743 4.240897 4.210745 4.032257 11.152957 17 C 6.167259 5.196858 5.145761 4.821264 11.389374 18 C 6.428412 5.860505 5.508017 5.078036 11.242816 19 C 5.632039 5.313813 4.699851 5.040522 11.474631 20 C 4.718763 4.222025 3.484220 4.549835 11.525611 21 C 5.785691 4.342567 3.762047 2.408834 9.953409 22 C 7.089224 5.399694 5.043875 1.299943 8.874826 23 C 9.190035 7.252028 7.174726 2.307193 7.768306 24 C 9.305648 7.567491 7.248430 1.377413 6.864474 25 C 10.635554 8.980056 8.574756 2.458903 5.389582 26 C 11.809471 10.034775 9.735371 3.740008 4.831799 27 C 13.046278 11.337753 10.970930 4.878481 3.509017 28 C 13.225428 11.689856 11.177886 5.072498 2.596077 29 C 12.197644 10.807809 10.191624 4.225053 3.510714 30 C 10.868241 9.433824 8.851378 2.839473 4.834404 31 C 14.588760 13.099161 12.550653 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584441 16.196258 33 H 2.150753 3.226493 2.129907 7.328643 14.507645 34 H 5.889611 4.234848 4.478540 4.133332 11.245809 35 H 7.476191 6.945079 6.585441 5.462261 10.935177 36 H 6.035502 4.889739 4.040668 2.560885 9.709112 37 H 10.047570 8.027836 8.066932 3.350035 7.731945 38 H 11.843696 9.940912 9.778359 4.093728 5.635768 39 H 13.956241 12.175566 11.874071 5.844502 3.486047 40 H 12.523199 11.289886 10.572954 4.860299 3.488924 41 H 10.092476 8.809224 8.125937 2.464100 5.654172 42 H 3.931479 3.305230 2.068795 4.940701 12.119280 43 H 4.148926 2.782531 2.084947 5.094601 12.401678 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480036 2.539447 0.000000 14 C 4.065751 3.617651 1.516418 0.000000 15 C 4.669416 4.121827 2.677890 1.554085 0.000000 16 C 5.076685 5.054623 3.893786 2.587352 1.485036 17 C 5.804711 5.750608 4.986980 3.821154 2.457553 18 C 6.367336 5.878431 5.296794 4.361679 2.818461 19 C 5.790430 4.924632 4.472744 3.852775 2.412783 20 C 4.842401 3.857244 3.148133 2.661753 1.475208 21 C 5.490183 4.794181 2.596799 1.472554 1.574314 22 C 6.620579 6.175841 3.877929 2.617415 2.674261 23 C 8.505919 8.401504 6.079225 4.784840 4.870489 24 C 8.805471 8.377682 6.027437 4.829446 4.733810 25 C 10.207322 9.648545 7.302142 6.183546 5.979456 26 C 11.287295 10.867298 8.478149 7.327576 7.201231 27 C 12.581953 12.060324 9.681282 8.578743 8.381106 28 C 12.897498 12.167651 9.859649 8.845009 8.526010 29 C 11.973664 11.100826 8.876554 7.932152 7.531782 30 C 10.607231 9.795980 7.550110 6.561644 6.195949 31 C 14.298471 13.507437 11.220967 10.243207 9.889754 32 H 1.080210 3.134448 4.462124 4.884493 5.443209 33 H 3.150011 1.080287 2.876190 4.058899 4.419128 34 H 5.158974 5.481528 4.171696 2.768380 2.226661 35 H 7.438363 6.928302 6.317250 5.342633 3.791069 36 H 5.962907 4.893750 2.760785 2.185907 2.209893 37 H 9.275908 9.324051 7.023682 5.725013 5.841742 38 H 11.208053 10.977413 8.574669 7.378799 7.371424 39 H 13.433025 12.999559 10.596266 9.473749 9.322461 40 H 12.409256 11.385435 9.264907 8.416932 7.934642 41 H 9.933529 8.985741 6.839106 5.935712 5.484853 42 H 4.143985 2.665997 1.087397 2.175499 2.896546 43 H 3.893534 3.176342 1.093718 2.118319 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738154 2.363419 1.328853 0.000000 21 C 2.636796 3.726966 4.044961 3.616472 2.649923 22 C 3.095930 4.133894 4.643459 4.573472 3.880567 23 C 4.720591 5.567152 6.300292 6.604473 6.139460 24 C 4.841508 5.577042 6.000017 6.180829 5.785573 25 C 6.105136 6.668440 6.902617 7.107817 6.857895 26 C 7.184311 7.737274 8.085549 8.398227 8.165765 27 C 8.393968 8.844806 9.060074 9.373734 9.231250 28 C 8.670018 9.022008 9.011320 9.236596 9.178322 29 C 7.809880 8.134582 7.976143 8.089188 8.045012 30 C 6.494134 6.916515 6.853641 6.941329 6.801765 31 C 10.038579 10.319999 10.226324 10.456015 10.464215 32 H 5.612763 6.269332 6.959984 6.533223 5.690570 33 H 5.522100 6.127640 6.006332 4.885221 3.868551 34 H 1.082889 2.109502 3.402440 3.828514 3.433376 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478944 4.381295 4.359036 3.684830 2.728056 37 H 5.538045 6.326424 7.149674 7.561314 7.141946 38 H 7.236595 7.864540 8.396654 8.771547 8.475853 39 H 9.260610 9.713550 10.001041 10.371406 10.228891 40 H 8.305143 8.541758 8.202236 8.234361 8.265193 41 H 5.936162 6.332405 6.118625 6.072595 5.934881 42 H 4.305811 5.242894 5.254457 4.231880 2.933979 43 H 4.676037 5.872256 6.281388 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612735 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097024 4.721651 3.024833 2.507391 1.400824 27 C 7.281671 5.973536 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209427 4.268414 2.793506 29 C 6.486418 5.516684 4.953242 3.764001 2.421446 30 C 5.125068 4.130584 3.771784 2.484877 1.400292 31 C 8.829909 7.726985 6.623693 5.706798 4.231902 32 H 6.320240 7.339368 9.052715 9.475926 10.908710 33 H 4.999373 6.450211 8.783452 8.595279 9.769698 34 H 2.968775 3.076169 4.279179 4.701722 6.052727 35 H 4.842946 5.244607 6.654056 6.265047 6.981986 36 H 1.085542 2.129426 4.483869 3.906910 4.937865 37 H 4.931126 3.482383 1.080023 2.211393 2.944252 38 H 6.291909 4.839883 2.725385 2.734143 2.161374 39 H 8.227232 6.869121 5.071578 4.655327 3.406621 40 H 6.949379 6.155334 5.896404 4.634549 3.406264 41 H 4.466939 3.730125 4.035682 2.673466 2.145541 42 H 2.752525 4.145135 6.480883 6.199303 7.341406 43 H 3.077331 4.102047 6.081171 6.113064 7.381741 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926391 13.249448 13.639051 12.769256 11.391987 33 H 11.046965 12.169919 12.157080 11.016430 9.767254 34 H 6.986063 8.266638 8.714568 7.997274 6.665172 35 H 8.114597 8.973102 8.842986 7.825221 6.828564 36 H 6.256462 7.319936 7.303535 6.217665 4.927897 37 H 2.914800 4.248422 5.283663 5.309335 4.310922 38 H 1.084729 2.133976 3.386433 3.873186 3.402564 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872800 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083495 42 H 8.599564 9.712994 9.737696 8.653304 7.387268 43 H 8.470647 9.682795 9.934906 9.031852 7.721357 31 32 33 34 35 31 C 0.000000 32 H 15.054207 0.000000 33 H 13.448156 4.165532 0.000000 34 H 10.112938 5.561732 6.092694 0.000000 35 H 9.972810 8.003861 6.997529 4.185579 0.000000 36 H 8.622621 6.889640 4.865430 3.979356 5.083144 37 H 6.626395 9.743006 9.761279 4.968443 7.445148 38 H 4.587857 11.772486 11.255739 6.877874 8.490875 39 H 2.672164 14.060660 13.148220 9.052697 9.897985 40 H 2.673248 13.250312 11.202924 8.612527 7.985758 41 H 4.602988 10.766472 8.885867 6.258060 6.131411 42 H 11.045195 5.193497 2.568676 4.792611 6.215874 43 H 11.294435 4.798094 3.534819 4.763702 7.283349 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605857 2.255537 0.000000 39 H 8.319449 4.703015 2.462463 0.000000 40 H 6.541005 6.331121 4.957396 4.298185 0.000000 41 H 4.124353 4.781592 4.293614 4.957498 2.485962 42 H 2.492207 7.489581 8.827364 10.679955 8.921709 43 H 3.227037 6.963863 8.499184 10.550027 9.473356 41 42 43 41 H 0.000000 42 H 6.571603 0.000000 43 H 7.097928 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256849 0.0636729 0.0617324 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7017914019 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000130 0.000081 -0.000055 Rot= 1.000000 -0.000002 -0.000000 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2658 606. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2497 1727. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001230 -0.000000343 -0.000000158 2 9 -0.000000698 -0.000002036 0.000000473 3 9 -0.000001863 0.000001318 -0.000000070 4 8 0.000001246 0.000000657 -0.000000377 5 1 0.000001045 0.000000986 -0.000000300 6 7 -0.000000047 0.000002123 -0.000000458 7 7 0.000000500 0.000001909 -0.000000357 8 7 -0.000000224 0.000001889 -0.000000360 9 7 0.000000176 -0.000000197 -0.000000032 10 7 -0.000000365 -0.000002230 0.000000338 11 6 -0.000000144 0.000002419 -0.000000433 12 6 -0.000000964 0.000002692 -0.000000347 13 6 0.000000264 0.000001940 -0.000000198 14 6 0.000000199 0.000001026 -0.000000239 15 6 -0.000000591 0.000000311 0.000000080 16 6 -0.000000116 -0.000000637 0.000000101 17 6 -0.000000789 -0.000001170 0.000000198 18 6 -0.000001879 -0.000001101 0.000000410 19 6 -0.000002012 -0.000000131 0.000000214 20 6 -0.000001265 0.000000480 -0.000000030 21 6 -0.000000213 0.000000850 -0.000000112 22 6 0.000000884 -0.000000072 0.000000111 23 6 0.000001960 -0.000001102 0.000000222 24 6 0.000000574 -0.000000685 -0.000000058 25 6 0.000000650 -0.000001045 0.000000112 26 6 0.000001299 -0.000001557 0.000000100 27 6 0.000001033 -0.000001994 0.000000168 28 6 0.000000119 -0.000001677 0.000000195 29 6 -0.000000393 -0.000001147 0.000000182 30 6 -0.000000178 -0.000000939 0.000000200 31 6 0.000000124 -0.000001959 0.000000589 32 1 0.000000626 0.000001909 -0.000000356 33 1 -0.000001370 0.000002908 -0.000000361 34 1 0.000000479 -0.000000754 0.000000125 35 1 -0.000002194 -0.000001592 0.000000556 36 1 -0.000000599 0.000001022 -0.000000126 37 1 0.000002158 -0.000001365 -0.000000022 38 1 0.000001881 -0.000001637 0.000000098 39 1 0.000001522 -0.000002224 0.000000239 40 1 -0.000001174 -0.000001058 0.000000297 41 1 -0.000000791 -0.000000524 0.000000184 42 1 -0.000000674 0.000002273 -0.000000342 43 1 0.000000575 0.000002465 -0.000000456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002908 RMS 0.000001097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000103 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= -4.50D-11 DEPred=-9.50D-11 R= 4.74D-01 Trust test= 4.74D-01 RLast= 2.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.53498938D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50775 0.49225 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 -0.00000 0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 -0.00000 0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 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0.00089 0.00000 -0.00000 0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 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 0.000033 0.000004 NO Predicted change in Energy=-5.998453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584557 5.330291 7.265186 2 9 0 -1.125411 7.963689 3.821129 3 9 0 3.877724 9.621058 3.833794 4 8 0 3.100361 5.639157 4.899515 5 1 0 3.273678 5.388919 3.970161 6 7 0 5.295587 7.402800 0.961045 7 7 0 4.412923 6.002060 2.487264 8 7 0 4.967179 7.072482 3.096517 9 7 0 2.037886 7.548873 8.475187 10 7 0 -0.336711 9.378562 15.477796 11 6 0 4.632087 6.248085 1.207839 12 6 0 5.484377 7.896132 2.171207 13 6 0 4.926693 7.188457 4.545438 14 6 0 3.519839 6.944331 5.056015 15 6 0 2.407624 8.020062 4.911240 16 6 0 1.048148 7.532000 4.566343 17 6 0 0.103983 8.391366 4.139919 18 6 0 0.340281 9.823182 4.264270 19 6 0 1.629395 10.191022 4.202148 20 6 0 2.656462 9.360476 4.347673 21 6 0 3.044736 7.597303 6.287405 22 6 0 2.261800 6.935287 7.351253 23 6 0 0.958111 5.544137 8.847018 24 6 0 1.299494 6.773142 9.341377 25 6 0 0.947508 7.316336 10.666808 26 6 0 0.338447 6.517488 11.643125 27 6 0 0.004448 7.043530 12.880791 28 6 0 0.282858 8.386597 13.160091 29 6 0 0.896324 9.193152 12.195972 30 6 0 1.224918 8.657242 10.959779 31 6 0 -0.060346 8.936539 14.444132 32 1 0 4.301115 5.570727 0.434214 33 1 0 5.970519 8.826989 2.424566 34 1 0 0.817702 6.479372 4.673663 35 1 0 -0.478038 10.458601 4.597103 36 1 0 3.667861 8.390626 6.688349 37 1 0 0.377223 4.763414 9.315515 38 1 0 0.129768 5.472104 11.442469 39 1 0 -0.465954 6.422439 13.634660 40 1 0 1.110229 10.232244 12.419988 41 1 0 1.700076 9.271605 10.204303 42 1 0 5.298525 8.173784 4.816184 43 1 0 5.571012 6.420337 4.982545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112753 0.000000 3 F 5.953466 5.270521 0.000000 4 O 2.826564 4.942016 4.194710 0.000000 5 H 3.703209 5.099376 4.277203 0.977934 0.000000 6 N 7.603239 7.051517 3.896625 4.841590 4.147121 7 N 5.592805 6.024976 3.898298 2.770103 1.967944 8 N 5.644039 6.199917 2.868054 2.964832 2.542751 9 N 2.567434 5.642586 5.405690 4.190621 5.146634 10 N 9.355572 11.768678 12.385599 11.734422 12.703457 11 C 6.842605 6.551440 4.340697 4.042950 3.195914 12 C 6.909469 6.812937 2.884597 4.268622 3.795990 13 C 4.692514 6.144394 2.743050 2.420989 2.510326 14 C 3.351251 4.913490 2.964249 1.379831 1.912846 15 C 3.667883 3.697818 2.425959 2.479664 2.925507 16 C 3.524062 2.337960 3.592672 2.811661 3.146619 17 C 4.618395 1.340128 3.980826 4.138832 4.369265 18 C 5.544348 2.408805 3.569267 5.052490 5.324848 19 C 5.745513 3.563024 2.348516 4.834205 5.081110 20 C 5.089525 4.065813 1.350353 3.788113 4.036922 21 C 2.868366 4.858691 3.287805 2.400764 3.209204 22 C 1.744156 4.999258 4.711379 2.897268 3.853172 23 C 1.714746 5.954398 7.090687 4.492332 5.400896 24 C 2.544337 6.145788 6.715011 4.925362 5.887567 25 C 3.990143 7.181879 7.783829 6.380391 7.346502 26 C 4.704101 8.088139 9.118348 7.340021 8.292383 27 C 6.080045 9.176097 10.173204 8.675121 9.634570 28 C 6.766486 9.454009 10.071086 9.150075 10.118591 29 C 6.301429 8.702700 8.888075 8.409932 9.369523 30 C 4.984772 7.547541 7.664593 7.025164 7.983364 31 C 8.200487 10.720493 11.338264 10.581234 11.550125 32 H 7.355249 6.829689 5.304864 4.624436 3.686679 33 H 7.409128 7.283399 2.645045 4.952318 4.634883 34 H 2.936741 2.589537 4.465345 2.442848 2.777737 35 H 6.137795 2.691805 4.500753 6.010277 6.337989 36 H 3.746805 5.601668 3.115524 3.330550 4.068681 37 H 2.445987 6.533601 8.117850 5.261508 6.111752 38 H 4.425631 8.115928 9.442083 7.187669 8.107186 39 H 6.779939 9.955688 11.187300 9.467571 10.414199 40 H 7.129243 9.169776 9.041864 9.034080 9.976867 41 H 4.917897 7.102037 6.741488 6.579990 7.511059 42 H 5.279833 6.503940 2.253524 3.356070 3.545594 43 H 4.721280 6.969427 3.798878 2.592538 2.714128 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624851 6.143110 0.000000 10 N 15.695938 14.237756 13.665479 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825361 15.431154 12 C 1.320421 2.198957 1.342420 7.192986 14.599588 13 C 3.609695 2.430550 1.454119 4.890607 12.329495 14 C 4.486898 2.878186 2.439436 3.775234 11.375939 15 C 4.932077 3.737542 3.277568 3.613923 11.001318 16 C 5.572755 4.240872 4.210742 4.032236 11.152912 17 C 6.167273 5.196828 5.145758 4.821236 11.389303 18 C 6.428421 5.860473 5.508011 5.078008 11.242739 19 C 5.632042 5.313780 4.699842 5.040503 11.474576 20 C 4.718763 4.221994 3.484211 4.549825 11.525582 21 C 5.785695 4.342557 3.762046 2.408835 9.953410 22 C 7.089231 5.399688 5.043875 1.299943 8.874827 23 C 9.190043 7.252026 7.174728 2.307193 7.768307 24 C 9.305654 7.567488 7.248434 1.377413 6.864475 25 C 10.635559 8.980054 8.574761 2.458903 5.389582 26 C 11.809481 10.034779 9.735383 3.740010 4.831799 27 C 13.046286 11.337756 10.970942 4.878483 3.509017 28 C 13.225431 11.689854 11.177893 5.072498 2.596077 29 C 12.197642 10.807800 10.191624 4.225052 3.510715 30 C 10.868240 9.433815 8.851377 2.839471 4.834405 31 C 14.588763 13.099159 12.550661 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584435 16.196247 33 H 2.150753 3.226493 2.129907 7.328656 14.507660 34 H 5.889627 4.234830 4.478541 4.133312 11.245766 35 H 7.476201 6.945047 6.585435 5.462227 10.935078 36 H 6.035503 4.889732 4.040667 2.560890 9.709119 37 H 10.047578 8.027835 8.066934 3.350035 7.731947 38 H 11.843712 9.940923 9.778378 4.093733 5.635768 39 H 13.956252 12.175573 11.874087 5.844504 3.486047 40 H 12.523192 11.289873 10.572950 4.860296 3.488925 41 H 10.092470 8.809208 8.125930 2.464095 5.654172 42 H 3.931478 3.305229 2.068794 4.940707 12.119297 43 H 4.148922 2.782544 2.084948 5.094617 12.401717 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539446 0.000000 14 C 4.065749 3.617658 1.516418 0.000000 15 C 4.669403 4.121838 2.677889 1.554085 0.000000 16 C 5.076672 5.054641 3.893786 2.587352 1.485036 17 C 5.804695 5.750629 4.986980 3.821154 2.457553 18 C 6.367314 5.878449 5.296793 4.361678 2.818461 19 C 5.790406 4.924645 4.472742 3.852774 2.412782 20 C 4.842379 3.857254 3.148131 2.661752 1.475208 21 C 5.490178 4.794187 2.596799 1.472554 1.574314 22 C 6.620577 6.175848 3.877931 2.617415 2.674259 23 C 8.505921 8.401512 6.079229 4.784840 4.870486 24 C 8.805470 8.377690 6.027445 4.829448 4.733801 25 C 10.207320 9.648553 7.302153 6.183549 5.979442 26 C 11.287299 10.867312 8.478170 7.327583 7.201214 27 C 12.581955 12.060338 9.681303 8.578749 8.381086 28 C 12.897494 12.167659 9.859665 8.845012 8.525991 29 C 11.973655 11.100829 8.876562 7.932151 7.531765 30 C 10.607222 9.795982 7.550115 6.561643 6.195935 31 C 14.298467 13.507445 11.220984 10.243210 9.889733 32 H 1.080210 3.134448 4.462125 4.884488 5.443190 33 H 3.150011 1.080287 2.876188 4.058911 4.419152 34 H 5.158970 5.481546 4.171697 2.768380 2.226661 35 H 7.438342 6.928319 6.317248 5.342632 3.791068 36 H 5.962902 4.893754 2.760786 2.185908 2.209894 37 H 9.275911 9.324059 7.023685 5.725013 5.841739 38 H 11.208063 10.977433 8.574695 7.378809 7.371408 39 H 13.433030 12.999575 10.596291 9.473757 9.322441 40 H 12.409242 11.385433 9.264911 8.416929 7.934625 41 H 9.933515 8.985738 6.839103 5.935707 5.484843 42 H 4.143984 2.665995 1.087397 2.175499 2.896546 43 H 3.893540 3.176334 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738154 2.363419 1.328853 0.000000 21 C 2.636794 3.726964 4.044959 3.616471 2.649924 22 C 3.095924 4.133885 4.643451 4.573468 3.880566 23 C 4.720581 5.567138 6.300279 6.604466 6.139458 24 C 4.841487 5.577012 5.999988 6.180810 5.785563 25 C 6.105106 6.668396 6.902572 7.107786 6.857879 26 C 7.184271 7.737214 8.085488 8.398186 8.165745 27 C 8.393925 8.844739 9.060005 9.373687 9.231226 28 C 8.669978 9.021947 9.011255 9.236550 9.178298 29 C 7.809848 8.134535 7.976091 8.089151 8.044991 30 C 6.494108 6.916478 6.853600 6.941300 6.801749 31 C 10.038536 10.319933 10.226252 10.455964 10.464189 32 H 5.612742 6.269305 6.959951 6.533188 5.690540 33 H 5.522132 6.127680 6.006372 4.885258 3.868582 34 H 1.082889 2.109502 3.402440 3.828513 3.433376 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478943 4.381292 4.359033 3.684829 2.728058 37 H 5.538037 6.326412 7.149664 7.561308 7.141944 38 H 7.236553 7.864476 8.396591 8.771505 8.475833 39 H 9.260562 9.713475 10.000964 10.371354 10.228865 40 H 8.305114 8.541715 8.202188 8.234326 8.265173 41 H 5.936146 6.332384 6.118601 6.072577 5.934870 42 H 4.305812 5.242895 5.254457 4.231880 2.933980 43 H 4.676037 5.872256 6.281388 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423266 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586847 2.540165 1.475032 0.000000 26 C 6.097027 4.721653 3.024832 2.507391 1.400824 27 C 7.281673 5.973537 4.407832 3.778585 2.421881 28 C 7.448811 6.305958 5.209429 4.268414 2.793506 29 C 6.486415 5.516682 4.953244 3.764001 2.421446 30 C 5.125065 4.130582 3.771786 2.484877 1.400292 31 C 8.829909 7.726985 6.623694 5.706799 4.231902 32 H 6.320233 7.339364 9.052715 9.475922 10.908704 33 H 4.999386 6.450223 8.783464 8.595292 9.769712 34 H 2.968773 3.076161 4.279167 4.701700 6.052697 35 H 4.842941 5.244596 6.654040 6.265011 6.981929 36 H 1.085542 2.129427 4.483870 3.906914 4.937870 37 H 4.931126 3.482383 1.080023 2.211393 2.944253 38 H 6.291915 4.839888 2.725382 2.734144 2.161374 39 H 8.227236 6.869124 5.071577 4.655328 3.406622 40 H 6.949375 6.155332 5.896406 4.634549 3.406264 41 H 4.466933 3.730122 4.035685 2.673466 2.145541 42 H 2.752524 4.145136 6.480884 6.199309 7.341415 43 H 3.077333 4.102053 6.081179 6.113081 7.381765 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926390 13.249445 13.639042 12.769242 11.391974 33 H 11.046984 12.169938 12.157094 11.016439 9.767262 34 H 6.986024 8.266596 8.714530 7.997244 6.665147 35 H 8.114520 8.973015 8.842903 7.825155 6.828513 36 H 6.256472 7.319946 7.303541 6.217667 4.927897 37 H 2.914798 4.248421 5.283666 5.309339 4.310926 38 H 1.084729 2.133976 3.386433 3.873186 3.402564 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599582 9.713013 9.737710 8.653310 7.387271 43 H 8.470685 9.682835 9.934939 9.031874 7.721373 31 32 33 34 35 31 C 0.000000 32 H 15.054196 0.000000 33 H 13.448171 4.165531 0.000000 34 H 10.112897 5.561721 6.092723 0.000000 35 H 9.972718 8.003828 6.997568 4.185578 0.000000 36 H 8.622628 6.889633 4.865439 3.979354 5.083139 37 H 6.626398 9.743008 9.761290 4.968433 7.445135 38 H 4.587857 11.772491 11.255763 6.877832 8.490796 39 H 2.672164 14.060659 13.148242 9.052650 9.897888 40 H 2.673248 13.250293 11.202929 8.612501 7.985697 41 H 4.602988 10.766455 8.885870 6.258045 6.131381 42 H 11.045211 5.193495 2.568674 4.792611 6.215872 43 H 11.294472 4.798103 3.534804 4.763702 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605871 2.255528 0.000000 39 H 8.319461 4.703012 2.462463 0.000000 40 H 6.541003 6.331126 4.957396 4.298186 0.000000 41 H 4.124347 4.781597 4.293615 4.957498 2.485962 42 H 2.492206 7.489581 8.827388 10.679979 8.921711 43 H 3.227041 6.963869 8.499229 10.550074 9.473372 41 42 43 41 H 0.000000 42 H 6.571597 0.000000 43 H 7.097932 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256866 0.0636730 0.0617325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7030641179 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000061 -0.000039 0.000027 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1489. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2101 373. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 3293 2688. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001572 -0.000000340 -0.000000080 2 9 -0.000000698 -0.000002018 0.000000405 3 9 -0.000001897 0.000001337 -0.000000021 4 8 0.000001131 0.000000765 -0.000000276 5 1 0.000001114 0.000000935 -0.000000258 6 7 -0.000000598 0.000002485 -0.000000530 7 7 0.000000621 0.000001898 -0.000000452 8 7 -0.000000281 0.000002011 -0.000000344 9 7 0.000000309 -0.000000217 -0.000000141 10 7 -0.000000205 -0.000002282 0.000000379 11 6 0.000000156 0.000001993 -0.000000273 12 6 -0.000000592 0.000002574 -0.000000216 13 6 0.000000042 0.000002038 -0.000000302 14 6 0.000000236 0.000001069 -0.000000230 15 6 -0.000000632 0.000000323 0.000000004 16 6 -0.000000163 -0.000000581 0.000000129 17 6 -0.000000742 -0.000001269 0.000000329 18 6 -0.000001993 -0.000001137 0.000000371 19 6 -0.000001974 0.000000019 0.000000188 20 6 -0.000001191 0.000000343 0.000000062 21 6 -0.000000158 0.000000614 -0.000000039 22 6 0.000000521 0.000000083 -0.000000032 23 6 0.000001577 -0.000001012 -0.000000025 24 6 0.000000838 -0.000000752 0.000000036 25 6 0.000000623 -0.000001068 0.000000144 26 6 0.000001232 -0.000001573 0.000000268 27 6 0.000001112 -0.000001626 0.000000274 28 6 0.000000173 -0.000001671 0.000000290 29 6 -0.000000586 -0.000001326 0.000000431 30 6 -0.000000254 -0.000000796 0.000000255 31 6 0.000000022 -0.000002086 0.000000138 32 1 0.000000623 0.000001883 -0.000000403 33 1 -0.000001356 0.000002935 -0.000000358 34 1 0.000000481 -0.000000684 0.000000076 35 1 -0.000002200 -0.000001588 0.000000503 36 1 -0.000000578 0.000001012 -0.000000131 37 1 0.000002147 -0.000001393 0.000000027 38 1 0.000001960 -0.000001708 0.000000078 39 1 0.000001606 -0.000002226 0.000000188 40 1 -0.000001162 -0.000001120 0.000000253 41 1 -0.000000757 -0.000000520 0.000000118 42 1 -0.000000644 0.000002243 -0.000000336 43 1 0.000000568 0.000002432 -0.000000497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002935 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000049 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= 6.78D-11 DEPred=-6.00D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-2.84127841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.86561 -0.00000 0.00000 -0.00000 -0.00000 2.86561 R19 2.05488 -0.00000 0.00000 0.00000 0.00000 2.05488 R20 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.93679 -0.00000 0.00000 -0.00000 -0.00000 2.93679 R22 2.78272 0.00000 0.00000 0.00000 0.00000 2.78272 R23 2.80631 -0.00000 0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 0.00000 0.00000 0.00000 2.78774 R25 2.97502 -0.00000 0.00000 0.00000 0.00000 2.97502 R26 2.54363 -0.00000 0.00000 -0.00000 -0.00000 2.54363 R27 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 0.00000 0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 0.00000 0.00000 0.00000 0.00000 2.53602 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51117 0.00000 0.00000 0.00000 0.00000 2.51117 R32 2.79208 -0.00000 0.00000 -0.00000 -0.00000 2.79208 R33 2.05138 -0.00000 0.00000 0.00000 0.00000 2.05138 R34 2.58512 0.00000 0.00000 0.00000 0.00000 2.58512 R35 2.04095 0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 0.00000 0.00000 -0.00000 -0.00000 2.64617 R39 2.61855 -0.00000 0.00000 0.00000 0.00000 2.61855 R40 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 -0.00000 -0.00000 2.64318 R44 2.71818 -0.00000 0.00000 -0.00000 -0.00000 2.71818 R45 2.62076 -0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 -0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 0.00000 0.00000 0.00000 0.00000 1.79382 A5 1.91075 0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27656 -0.00000 0.00000 -0.00000 -0.00000 2.27656 A8 1.95004 0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 0.00000 0.00000 -0.00000 -0.00000 2.00036 A10 2.15819 -0.00000 0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A12 1.92560 -0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 0.00000 0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 -0.00000 0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90266 0.00000 0.00000 -0.00000 -0.00000 1.90266 A18 1.95982 0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87436 0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 -0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97810 -0.00000 0.00000 -0.00000 -0.00000 1.97809 A22 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A23 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A24 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A25 2.10540 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.402356D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584546 5.330291 7.265183 2 9 0 -1.125405 7.963715 3.821136 3 9 0 3.877743 9.621054 3.833809 4 8 0 3.100354 5.639152 4.899512 5 1 0 3.273662 5.388917 3.970156 6 7 0 5.295582 7.402803 0.961043 7 7 0 4.412909 6.002061 2.487256 8 7 0 4.967175 7.072474 3.096514 9 7 0 2.037892 7.548867 8.475189 10 7 0 -0.336726 9.378567 15.477788 11 6 0 4.632073 6.248092 1.207832 12 6 0 5.484380 7.896125 2.171209 13 6 0 4.926695 7.188440 4.545436 14 6 0 3.519841 6.944323 5.056015 15 6 0 2.407631 8.020060 4.911244 16 6 0 1.048153 7.532009 4.566345 17 6 0 0.103993 8.391383 4.139926 18 6 0 0.340300 9.823196 4.264283 19 6 0 1.629417 10.191030 4.202161 20 6 0 2.656479 9.360476 4.347684 21 6 0 3.044742 7.597294 6.287407 22 6 0 2.261802 6.935282 7.351254 23 6 0 0.958100 5.544139 8.847015 24 6 0 1.299493 6.773140 9.341377 25 6 0 0.947507 7.316335 10.666807 26 6 0 0.338496 6.517473 11.643143 27 6 0 0.004493 7.043517 12.880808 28 6 0 0.282851 8.386598 13.160087 29 6 0 0.896268 9.193168 12.195949 30 6 0 1.224866 8.657256 10.959757 31 6 0 -0.060357 8.936542 14.444125 32 1 0 4.301094 5.570742 0.434202 33 1 0 5.970530 8.826977 2.424572 34 1 0 0.817700 6.479382 4.673661 35 1 0 -0.478013 10.458619 4.597120 36 1 0 3.667871 8.390614 6.688352 37 1 0 0.377201 4.763422 9.315509 38 1 0 0.129863 5.472077 11.442505 39 1 0 -0.465870 6.422415 13.634692 40 1 0 1.110133 10.232271 12.419948 41 1 0 1.699987 9.271630 10.204266 42 1 0 5.298537 8.173762 4.816186 43 1 0 5.571009 6.420312 4.982536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112750 0.000000 3 F 5.953463 5.270523 0.000000 4 O 2.826565 4.942016 4.194711 0.000000 5 H 3.703209 5.099370 4.277205 0.977934 0.000000 6 N 7.603241 7.051512 3.896625 4.841593 4.147126 7 N 5.592809 6.024968 3.898297 2.770105 1.967949 8 N 5.644040 6.199913 2.868053 2.964833 2.542754 9 N 2.567434 5.642583 5.405683 4.190621 5.146633 10 N 9.355571 11.768660 12.385588 11.734423 12.703457 11 C 6.842608 6.551433 4.340696 4.042953 3.195919 12 C 6.909471 6.812935 2.884598 4.268623 3.795994 13 C 4.692516 6.144393 2.743050 2.420989 2.510328 14 C 3.351252 4.913490 2.964248 1.379832 1.912847 15 C 3.667883 3.697817 2.425958 2.479663 2.925503 16 C 3.524061 2.337960 3.592673 2.811661 3.146613 17 C 4.618393 1.340129 3.980827 4.138832 4.369260 18 C 5.544344 2.408805 3.569267 5.052488 5.324843 19 C 5.745512 3.563026 2.348516 4.834206 5.081108 20 C 5.089523 4.065813 1.350353 3.788113 4.036920 21 C 2.868366 4.858691 3.287801 2.400764 3.209203 22 C 1.744156 4.999257 4.711375 2.897268 3.853171 23 C 1.714746 5.954393 7.090682 4.492333 5.400896 24 C 2.544337 6.145783 6.715004 4.925363 5.887566 25 C 3.990142 7.181872 7.783821 6.380391 7.346501 26 C 4.704102 8.088165 9.118343 7.340019 8.292381 27 C 6.080046 9.176115 10.173198 8.675119 9.634568 28 C 6.766485 9.453994 10.071076 9.150076 10.118591 29 C 6.301428 8.702655 8.888062 8.409936 9.369525 30 C 4.984771 7.547495 7.664580 7.025168 7.983366 31 C 8.200486 10.720477 11.338253 10.581235 11.550124 32 H 7.355254 6.829680 5.304864 4.624440 3.686685 33 H 7.409128 7.283399 2.645045 4.952319 4.634887 34 H 2.936741 2.589536 4.465346 2.442847 2.777730 35 H 6.137789 2.691805 4.500752 6.010276 6.337983 36 H 3.746806 5.601666 3.115516 3.330551 4.068682 37 H 2.445988 6.533592 8.117845 5.261511 6.111754 38 H 4.425632 8.115985 9.442079 7.187662 8.107181 39 H 6.779940 9.955726 11.187295 9.467568 10.414196 40 H 7.129242 9.169708 9.041849 9.034085 9.976870 41 H 4.917895 7.101960 6.741471 6.579996 7.511061 42 H 5.279834 6.503943 2.253525 3.356069 3.545595 43 H 4.721283 6.969426 3.798878 2.592535 2.714128 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191230 6.624851 6.143109 0.000000 10 N 15.695936 14.237758 13.665481 7.617284 0.000000 11 C 1.354439 1.321170 2.087827 7.825361 15.431153 12 C 1.320421 2.198957 1.342420 7.192985 14.599588 13 C 3.609695 2.430551 1.454119 4.890608 12.329500 14 C 4.486898 2.878186 2.439435 3.775234 11.375939 15 C 4.932073 3.737537 3.277564 3.613922 11.001314 16 C 5.572750 4.240865 4.210737 4.032236 11.152904 17 C 6.167267 5.196820 5.145753 4.821234 11.389288 18 C 6.428414 5.860465 5.508006 5.078003 11.242720 19 C 5.632035 5.313774 4.699838 5.040500 11.474562 20 C 4.718758 4.221989 3.484207 4.549821 11.525573 21 C 5.785694 4.342557 3.762045 2.408834 9.953410 22 C 7.089230 5.399689 5.043875 1.299943 8.874827 23 C 9.190044 7.252029 7.174730 2.307193 7.768305 24 C 9.305653 7.567490 7.248435 1.377413 6.864474 25 C 10.635557 8.980055 8.574762 2.458903 5.389582 26 C 11.809478 10.034778 9.735377 3.740008 4.831799 27 C 13.046283 11.337755 10.970937 4.878481 3.509016 28 C 13.225429 11.689856 11.177894 5.072498 2.596077 29 C 12.197642 10.807805 10.191631 4.225055 3.510714 30 C 10.868240 9.433820 8.851384 2.839475 4.834404 31 C 14.588761 13.099161 12.550662 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584435 16.196246 33 H 2.150754 3.226493 2.129907 7.328653 14.507659 34 H 5.889623 4.234824 4.478537 4.133313 11.245760 35 H 7.476193 6.945039 6.585429 5.462220 10.935054 36 H 6.035501 4.889732 4.040666 2.560889 9.709121 37 H 10.047581 8.027840 8.066938 3.350036 7.731943 38 H 11.843706 9.940918 9.778365 4.093727 5.635768 39 H 13.956248 12.175571 11.874079 5.844501 3.486045 40 H 12.523193 11.289880 10.572962 4.860301 3.488925 41 H 10.092472 8.809216 8.125943 2.464102 5.654173 42 H 3.931477 3.305229 2.068794 4.940708 12.119302 43 H 4.148921 2.782544 2.084948 5.094622 12.401731 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539446 0.000000 14 C 4.065749 3.617658 1.516418 0.000000 15 C 4.669398 4.121836 2.677889 1.554084 0.000000 16 C 5.076666 5.054638 3.893785 2.587352 1.485036 17 C 5.804687 5.750626 4.986980 3.821154 2.457552 18 C 6.367305 5.878446 5.296792 4.361677 2.818460 19 C 5.790398 4.924642 4.472743 3.852775 2.412784 20 C 4.842373 3.857252 3.148131 2.661752 1.475208 21 C 5.490178 4.794186 2.596800 1.472554 1.574315 22 C 6.620578 6.175848 3.877932 2.617416 2.674259 23 C 8.505924 8.401513 6.079231 4.784841 4.870485 24 C 8.805471 8.377690 6.027447 4.829448 4.733800 25 C 10.207320 9.648553 7.302156 6.183549 5.979440 26 C 11.287298 10.867306 8.478161 7.327579 7.201220 27 C 12.581954 12.060333 9.681297 8.578747 8.381090 28 C 12.897494 12.167658 9.859670 8.845012 8.525987 29 C 11.973656 11.100834 8.876577 7.932155 7.531755 30 C 10.607223 9.795987 7.550130 6.561647 6.195923 31 C 14.298466 13.507445 11.220989 10.243211 9.889729 32 H 1.080210 3.134448 4.462126 4.884490 5.443185 33 H 3.150011 1.080287 2.876187 4.058910 4.419151 34 H 5.158964 5.481545 4.171696 2.768380 2.226661 35 H 7.438333 6.928316 6.317247 5.342630 3.791067 36 H 5.962901 4.893752 2.760788 2.185907 2.209893 37 H 9.275916 9.324062 7.023689 5.725015 5.841737 38 H 11.208061 10.977422 8.574675 7.378801 7.371419 39 H 13.433029 12.999567 10.596279 9.473752 9.322448 40 H 12.409243 11.385442 9.264934 8.416935 7.934609 41 H 9.933516 8.985747 6.839129 5.935715 5.484822 42 H 4.143984 2.665995 1.087397 2.175499 2.896549 43 H 3.893539 3.176332 1.093718 2.118320 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359983 1.342007 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636795 3.726964 4.044957 3.616471 2.649922 22 C 3.095924 4.133884 4.643448 4.573466 3.880564 23 C 4.720579 5.567134 6.300273 6.604463 6.139454 24 C 4.841486 5.577008 5.999981 6.180806 5.785559 25 C 6.105104 6.668390 6.902563 7.107779 6.857873 26 C 7.184287 7.737235 8.085505 8.398197 8.165748 27 C 8.393936 8.844753 9.060016 9.373694 9.231227 28 C 8.669972 9.021935 9.011240 9.236539 9.178290 29 C 7.809826 8.134498 7.976049 8.089121 8.044974 30 C 6.494084 6.916440 6.853557 6.941270 6.801731 31 C 10.038529 10.319919 10.226235 10.455951 10.464180 32 H 5.612735 6.269295 6.959940 6.533179 5.690534 33 H 5.522130 6.127678 6.006369 4.885256 3.868580 34 H 1.082889 2.109502 3.402440 3.828515 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478942 4.381290 4.359029 3.684826 2.728054 37 H 5.538033 6.326405 7.149654 7.561302 7.141940 38 H 7.236584 7.864520 8.396630 8.771531 8.475844 39 H 9.260583 9.713504 10.000990 10.371371 10.228871 40 H 8.305080 8.541660 8.202125 8.234281 8.265148 41 H 5.936104 6.332318 6.118527 6.072524 5.934841 42 H 4.305814 5.242898 5.254459 4.231884 2.933983 43 H 4.676036 5.872255 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423266 0.000000 24 C 3.612735 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097023 4.721651 3.024835 2.507391 1.400824 27 C 7.281670 5.973536 4.407833 3.778585 2.421881 28 C 7.448810 6.305958 5.209427 4.268414 2.793506 29 C 6.486418 5.516684 4.953241 3.764001 2.421446 30 C 5.125068 4.130584 3.771782 2.484877 1.400292 31 C 8.829908 7.726985 6.623693 5.706798 4.231902 32 H 6.320233 7.339366 9.052719 9.475924 10.908705 33 H 4.999384 6.450222 8.783464 8.595290 9.769710 34 H 2.968774 3.076163 4.279167 4.701700 6.052697 35 H 4.842939 5.244592 6.654032 6.265002 6.981917 36 H 1.085542 2.129427 4.483871 3.906914 4.937870 37 H 4.931126 3.482383 1.080023 2.211393 2.944252 38 H 6.291907 4.839883 2.725388 2.734143 2.161374 39 H 8.227231 6.869121 5.071579 4.655327 3.406621 40 H 6.949380 6.155335 5.896402 4.634549 3.406264 41 H 4.466940 3.730126 4.035680 2.673466 2.145541 42 H 2.752526 4.145137 6.480886 6.199310 7.341417 43 H 3.077337 4.102057 6.081184 6.113087 7.381773 26 27 28 29 30 26 C 0.000000 27 C 1.385675 0.000000 28 C 2.407871 1.399767 0.000000 29 C 2.788556 2.425963 1.398712 0.000000 30 C 2.414817 2.789965 2.408755 1.386849 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926393 13.249447 13.639042 12.769240 11.391973 33 H 11.046975 12.169930 12.157092 11.016444 9.767267 34 H 6.986041 8.266608 8.714526 7.997226 6.665127 35 H 8.114540 8.973027 8.842883 7.825101 6.828459 36 H 6.256465 7.319940 7.303542 6.217676 4.927907 37 H 2.914803 4.248423 5.283662 5.309332 4.310920 38 H 1.084729 2.133977 3.386433 3.873186 3.402564 39 H 2.149955 1.084135 2.154959 3.406240 3.874066 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083495 42 H 8.599572 9.713006 9.737714 8.653326 7.387287 43 H 8.470674 9.682830 9.934951 9.031903 7.721402 31 32 33 34 35 31 C 0.000000 32 H 15.054196 0.000000 33 H 13.448169 4.165531 0.000000 34 H 10.112892 5.561715 6.092721 0.000000 35 H 9.972696 8.003817 6.997566 4.185577 0.000000 36 H 8.622630 6.889633 4.865436 3.979354 5.083134 37 H 6.626394 9.743014 9.761291 4.968431 7.445122 38 H 4.587857 11.772495 11.255747 6.877865 8.490842 39 H 2.672164 14.060663 13.148230 9.052672 9.897919 40 H 2.673248 13.250290 11.202939 8.612471 7.985617 41 H 4.602988 10.766452 8.885881 6.258009 6.131290 42 H 11.045216 5.193495 2.568673 4.792613 6.215874 43 H 11.294485 4.798103 3.534803 4.763700 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557606 0.000000 38 H 6.605855 2.255544 0.000000 39 H 8.319451 4.703017 2.462464 0.000000 40 H 6.541018 6.331117 4.957396 4.298185 0.000000 41 H 4.124368 4.781588 4.293615 4.957498 2.485962 42 H 2.492208 7.489584 8.827366 10.679965 8.921736 43 H 3.227047 6.963877 8.499201 10.550058 9.473413 41 42 43 41 H 0.000000 42 H 6.571627 0.000000 43 H 7.097978 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256872 0.0636731 0.0617325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7035215614 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000031 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3286 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2121. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2584 1363. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001527 -0.000000423 -0.000000059 2 9 -0.000000423 -0.000001900 0.000000452 3 9 -0.000001466 0.000001396 -0.000000212 4 8 0.000001063 0.000000822 -0.000000175 5 1 0.000001185 0.000000989 -0.000000309 6 7 -0.000000247 0.000002346 -0.000000007 7 7 0.000000270 0.000001673 -0.000000192 8 7 0.000000249 0.000002093 -0.000000459 9 7 0.000000059 -0.000000018 0.000000188 10 7 -0.000000233 -0.000002175 0.000000509 11 6 0.000000213 0.000002388 -0.000000592 12 6 -0.000001094 0.000002809 -0.000000726 13 6 0.000000129 0.000002024 -0.000000375 14 6 0.000000105 0.000000529 -0.000000146 15 6 -0.000000379 0.000000653 0.000000240 16 6 -0.000000065 -0.000000726 0.000000122 17 6 -0.000001186 -0.000001186 0.000000213 18 6 -0.000001594 -0.000000669 0.000000383 19 6 -0.000002198 -0.000000693 0.000000423 20 6 -0.000001927 0.000000700 -0.000000031 21 6 0.000000048 0.000000766 -0.000000496 22 6 0.000000470 -0.000000111 -0.000000094 23 6 0.000001579 -0.000000989 0.000000137 24 6 0.000000829 -0.000000807 0.000000023 25 6 0.000000623 -0.000001163 0.000000056 26 6 0.000001244 -0.000001586 0.000000162 27 6 0.000000985 -0.000002316 0.000000011 28 6 0.000000201 -0.000001454 0.000000485 29 6 -0.000000289 -0.000001121 -0.000000071 30 6 -0.000000175 -0.000000797 0.000000181 31 6 -0.000000099 -0.000002083 0.000000342 32 1 0.000000559 0.000001842 -0.000000294 33 1 -0.000001321 0.000002743 -0.000000354 34 1 0.000000434 -0.000000827 0.000000104 35 1 -0.000002207 -0.000001713 0.000000435 36 1 -0.000000563 0.000000968 -0.000000061 37 1 0.000002270 -0.000001298 -0.000000031 38 1 0.000001922 -0.000001575 0.000000109 39 1 0.000001522 -0.000002217 0.000000261 40 1 -0.000001122 -0.000001028 0.000000334 41 1 -0.000000767 -0.000000582 0.000000261 42 1 -0.000000633 0.000002255 -0.000000329 43 1 0.000000503 0.000002459 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002809 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 0.000000397 RMS 0.000000090 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= -1.41D-11 DEPred=-1.40D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-9.88625274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32597 0.67403 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 -0.00000 0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 -0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 -0.00000 0.00000 2.18770 R16 2.04130 -0.00000 -0.00000 0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R18 2.86561 0.00000 0.00000 -0.00000 0.00000 2.86561 R19 2.05488 0.00000 -0.00000 0.00000 0.00000 2.05488 R20 2.06683 -0.00000 -0.00000 0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 -0.00000 0.00000 2.93679 R22 2.78272 -0.00000 -0.00000 0.00000 0.00000 2.78272 R23 2.80631 0.00000 0.00000 -0.00000 0.00000 2.80631 R24 2.78774 0.00000 -0.00000 0.00000 0.00000 2.78774 R25 2.97502 -0.00000 -0.00000 0.00000 -0.00000 2.97502 R26 2.54363 0.00000 0.00000 -0.00000 0.00000 2.54363 R27 2.04636 0.00000 0.00000 -0.00000 0.00000 2.04636 R28 2.75239 -0.00000 0.00000 -0.00000 0.00000 2.75239 R29 2.53602 -0.00000 -0.00000 0.00000 -0.00000 2.53602 R30 2.05640 -0.00000 -0.00000 0.00000 -0.00000 2.05640 R31 2.51117 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 1.79422 A4 1.79382 -0.00000 -0.00000 0.00000 -0.00000 1.79382 A5 1.91075 0.00000 -0.00000 0.00000 0.00000 1.91075 A6 2.09585 -0.00000 -0.00000 0.00000 0.00000 2.09585 A7 2.27656 0.00000 0.00000 -0.00000 -0.00000 2.27656 A8 1.95004 -0.00000 0.00000 -0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 -0.00000 0.00000 2.00036 A10 2.15819 0.00000 0.00000 -0.00000 0.00000 2.15819 A11 2.12463 -0.00000 -0.00000 0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 -0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 0.00000 0.00000 -0.00000 0.00000 2.21583 A14 2.14172 -0.00000 -0.00000 0.00000 0.00000 2.14172 A15 1.92675 -0.00000 0.00000 -0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90266 0.00000 0.00000 0.00000 0.00000 1.90266 A18 1.95982 0.00000 -0.00000 0.00000 -0.00000 1.95982 A19 1.87436 -0.00000 -0.00000 -0.00000 -0.00000 1.87436 A20 1.91286 -0.00000 -0.00000 0.00000 -0.00000 1.91286 A21 1.97809 -0.00000 0.00000 -0.00000 0.00000 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-0.00000 0.00747 D92 -3.12400 -0.00000 -0.00000 0.00000 -0.00000 -3.12401 D93 3.13493 -0.00000 0.00000 -0.00000 0.00000 3.13493 D94 -0.00541 -0.00000 0.00000 -0.00000 0.00000 -0.00541 D95 -0.00597 -0.00000 0.00000 -0.00000 0.00000 -0.00597 D96 3.13687 -0.00000 0.00000 0.00000 0.00000 3.13687 D97 -0.00384 -0.00000 0.00000 -0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D99 3.12776 0.00000 0.00000 0.00000 0.00000 3.12776 D100 -0.00893 0.00000 0.00000 0.00000 0.00000 -0.00893 D101 -0.00136 -0.00000 0.00000 -0.00000 0.00000 -0.00136 D102 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D103 3.13537 0.00000 0.00000 -0.00000 0.00000 3.13537 D104 -0.00335 -0.00000 0.00000 -0.00000 0.00000 -0.00335 D105 0.00282 0.00000 -0.00000 0.00000 -0.00000 0.00282 D106 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 -0.00000 0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 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 0.000019 0.000004 NO Predicted change in Energy=-2.669463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584568 5.330282 7.265191 2 9 0 -1.125408 7.963701 3.821153 3 9 0 3.877734 9.621053 3.833802 4 8 0 3.100362 5.639150 4.899512 5 1 0 3.273666 5.388919 3.970155 6 7 0 5.295578 7.402809 0.961038 7 7 0 4.412899 6.002071 2.487251 8 7 0 4.967173 7.072480 3.096509 9 7 0 2.037896 7.548866 8.475189 10 7 0 -0.336743 9.378577 15.477778 11 6 0 4.632062 6.248102 1.207827 12 6 0 5.484381 7.896129 2.171204 13 6 0 4.926697 7.188445 4.545431 14 6 0 3.519845 6.944323 5.056015 15 6 0 2.407633 8.020058 4.911247 16 6 0 1.048154 7.532001 4.566354 17 6 0 0.103990 8.391373 4.139938 18 6 0 0.340293 9.823187 4.264292 19 6 0 1.629408 10.191023 4.202165 20 6 0 2.656474 9.360473 4.347684 21 6 0 3.044749 7.597293 6.287408 22 6 0 2.261812 6.935278 7.351257 23 6 0 0.958120 5.544131 8.847021 24 6 0 1.299502 6.773137 9.341379 25 6 0 0.947510 7.316334 10.666807 26 6 0 0.338468 6.517483 11.643132 27 6 0 0.004460 7.043528 12.880794 28 6 0 0.282844 8.386603 13.160082 29 6 0 0.896291 9.193163 12.195955 30 6 0 1.224894 8.657249 10.959765 31 6 0 -0.060369 8.936550 14.444118 32 1 0 4.301077 5.570755 0.434197 33 1 0 5.970537 8.826977 2.424567 34 1 0 0.817704 6.479374 4.673673 35 1 0 -0.478021 10.458608 4.597131 36 1 0 3.667877 8.390613 6.688352 37 1 0 0.377229 4.763410 9.315518 38 1 0 0.129812 5.472092 11.442486 39 1 0 -0.465927 6.422434 13.634670 40 1 0 1.110176 10.232261 12.419961 41 1 0 1.700038 9.271615 10.204283 42 1 0 5.298536 8.173768 4.816181 43 1 0 5.571015 6.420318 4.982529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112754 0.000000 3 F 5.953466 5.270522 0.000000 4 O 2.826565 4.942016 4.194710 0.000000 5 H 3.703209 5.099368 4.277201 0.977934 0.000000 6 N 7.603243 7.051519 3.896621 4.841595 4.147127 7 N 5.592805 6.024959 3.898286 2.770103 1.967946 8 N 5.644040 6.199913 2.868048 2.964834 2.542755 9 N 2.567434 5.642573 5.405685 4.190622 5.146633 10 N 9.355571 11.768635 12.385588 11.734424 12.703457 11 C 6.842608 6.551428 4.340686 4.042953 3.195918 12 C 6.909473 6.812944 2.884599 4.268626 3.795996 13 C 4.692514 6.144394 2.743049 2.420989 2.510329 14 C 3.351251 4.913490 2.964249 1.379832 1.912846 15 C 3.667885 3.697817 2.425958 2.479664 2.925502 16 C 3.524064 2.337960 3.592672 2.811661 3.146611 17 C 4.618397 1.340129 3.980827 4.138832 4.369257 18 C 5.544349 2.408805 3.569267 5.052489 5.324840 19 C 5.745515 3.563025 2.348516 4.834206 5.081104 20 C 5.089526 4.065813 1.350353 3.788112 4.036917 21 C 2.868366 4.858690 3.287804 2.400764 3.209203 22 C 1.744156 4.999254 4.711377 2.897269 3.853171 23 C 1.714746 5.954390 7.090685 4.492333 5.400895 24 C 2.544337 6.145773 6.715006 4.925364 5.887566 25 C 3.990143 7.181856 7.783823 6.380393 7.346502 26 C 4.704102 8.088129 9.118344 7.340023 8.292383 27 C 6.080046 9.176079 10.173198 8.675123 9.634570 28 C 6.766485 9.453973 10.071077 9.150078 10.118592 29 C 6.301429 8.702652 8.888065 8.409935 9.369524 30 C 4.984772 7.547497 7.664583 7.025167 7.983364 31 C 8.200486 10.720454 11.338254 10.581237 11.550125 32 H 7.355252 6.829670 5.304851 4.624439 3.686683 33 H 7.409132 7.283415 2.645056 4.952322 4.634890 34 H 2.936743 2.589537 4.465346 2.442848 2.777729 35 H 6.137796 2.691805 4.500752 6.010277 6.337981 36 H 3.746805 5.601666 3.115522 3.330551 4.068682 37 H 2.445987 6.533592 8.117848 5.261510 6.111753 38 H 4.425632 8.115935 9.442080 7.187669 8.107187 39 H 6.779940 9.955678 11.187295 9.467573 10.414200 40 H 7.129242 9.169716 9.041851 9.034083 9.976867 41 H 4.917896 7.101981 6.741476 6.579993 7.511058 42 H 5.279832 6.503942 2.253526 3.356069 3.545596 43 H 4.721280 6.969426 3.798878 2.592536 2.714130 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624849 6.143110 0.000000 10 N 15.695937 14.237756 13.665483 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825359 15.431151 12 C 1.320421 2.198957 1.342420 7.192988 14.599591 13 C 3.609695 2.430551 1.454119 4.890610 12.329505 14 C 4.486900 2.878182 2.439435 3.775235 11.375940 15 C 4.932076 3.737529 3.277564 3.613919 11.001307 16 C 5.572755 4.240857 4.210738 4.032229 11.152891 17 C 6.167273 5.196811 5.145753 4.821226 11.389269 18 C 6.428418 5.860454 5.508005 5.077996 11.242701 19 C 5.632037 5.313762 4.699836 5.040495 11.474549 20 C 4.718759 4.221979 3.484205 4.549820 11.525566 21 C 5.785695 4.342553 3.762045 2.408834 9.953409 22 C 7.089232 5.399686 5.043876 1.299943 8.874827 23 C 9.190046 7.252027 7.174730 2.307193 7.768306 24 C 9.305655 7.567487 7.248436 1.377413 6.864474 25 C 10.635559 8.980053 8.574763 2.458903 5.389582 26 C 11.809482 10.034780 9.735384 3.740010 4.831799 27 C 13.046287 11.337756 10.970943 4.878482 3.509016 28 C 13.225431 11.689854 11.177896 5.072498 2.596077 29 C 12.197641 10.807800 10.191628 4.225053 3.510714 30 C 10.868239 9.433814 8.851381 2.839472 4.834404 31 C 14.588762 13.099159 12.550664 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584432 16.196241 33 H 2.150754 3.226493 2.129907 7.328660 14.507665 34 H 5.889630 4.234818 4.478539 4.133305 11.245747 35 H 7.476197 6.945028 6.585428 5.462212 10.935031 36 H 6.035502 4.889728 4.040666 2.560891 9.709123 37 H 10.047583 8.027836 8.066937 3.350036 7.731945 38 H 11.843714 9.940923 9.778376 4.093730 5.635768 39 H 13.956253 12.175574 11.874088 5.844503 3.486046 40 H 12.523190 11.289872 10.572956 4.860298 3.488925 41 H 10.092468 8.809207 8.125935 2.464098 5.654172 42 H 3.931477 3.305229 2.068794 4.940710 12.119306 43 H 4.148921 2.782549 2.084949 5.094626 12.401740 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539446 0.000000 14 C 4.065748 3.617661 1.516418 0.000000 15 C 4.669394 4.121841 2.677889 1.554085 0.000000 16 C 5.076662 5.054645 3.893786 2.587352 1.485036 17 C 5.804682 5.750634 4.986980 3.821154 2.457552 18 C 6.367298 5.878453 5.296792 4.361677 2.818460 19 C 5.790390 4.924648 4.472742 3.852774 2.412783 20 C 4.842366 3.857256 3.148130 2.661752 1.475208 21 C 5.490176 4.794189 2.596800 1.472554 1.574314 22 C 6.620576 6.175851 3.877933 2.617416 2.674258 23 C 8.505923 8.401516 6.079231 4.784841 4.870484 24 C 8.805470 8.377693 6.027449 4.829449 4.733797 25 C 10.207319 9.648556 7.302159 6.183550 5.979436 26 C 11.287299 10.867314 8.478171 7.327583 7.201212 27 C 12.581955 12.060339 9.681306 8.578750 8.381082 28 C 12.897492 12.167662 9.859674 8.845013 8.525981 29 C 11.973651 11.100833 8.876575 7.932153 7.531752 30 C 10.607219 9.795986 7.550127 6.561645 6.195922 31 C 14.298464 13.507448 11.220994 10.243212 9.889723 32 H 1.080210 3.134448 4.462126 4.884487 5.443179 33 H 3.150011 1.080287 2.876187 4.058915 4.419161 34 H 5.158964 5.481552 4.171696 2.768380 2.226661 35 H 7.438326 6.928323 6.317247 5.342630 3.791067 36 H 5.962899 4.893754 2.760787 2.185908 2.209893 37 H 9.275914 9.324064 7.023688 5.725015 5.841738 38 H 11.208064 10.977433 8.574692 7.378808 7.371409 39 H 13.433031 12.999576 10.596293 9.473757 9.322438 40 H 12.409237 11.385438 9.264927 8.416932 7.934609 41 H 9.933510 8.985743 6.839118 5.935710 5.484826 42 H 4.143983 2.665994 1.087397 2.175499 2.896548 43 H 3.893542 3.176330 1.093718 2.118320 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746068 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636794 3.726963 4.044957 3.616471 2.649923 22 C 3.095921 4.133882 4.643447 4.573466 3.880564 23 C 4.720577 5.567132 6.300273 6.604463 6.139456 24 C 4.841479 5.577000 5.999975 6.180802 5.785558 25 C 6.105094 6.668378 6.902552 7.107772 6.857870 26 C 7.184267 7.737207 8.085479 8.398180 8.165740 27 C 8.393916 8.844725 9.059989 9.373676 9.231218 28 C 8.669960 9.021919 9.011224 9.236528 9.178284 29 C 7.809823 8.134496 7.976048 8.089120 8.044973 30 C 6.494084 6.916442 6.853561 6.941272 6.801733 31 C 10.038516 10.319901 10.226217 10.455939 10.464174 32 H 5.612728 6.269286 6.959929 6.533167 5.690524 33 H 5.522143 6.127693 6.006385 4.885271 3.868592 34 H 1.082889 2.109502 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478942 4.381291 4.359030 3.684828 2.728056 37 H 5.538032 6.326406 7.149657 7.561304 7.141942 38 H 7.236558 7.864482 8.396594 8.771508 8.475833 39 H 9.260558 9.713468 10.000954 10.371347 10.228860 40 H 8.305082 8.541666 8.202134 8.234286 8.265150 41 H 5.936115 6.332336 6.118548 6.072539 5.934848 42 H 4.305813 5.242898 5.254459 4.231883 2.933982 43 H 4.676036 5.872255 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423266 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586847 2.540165 1.475032 0.000000 26 C 6.097026 4.721652 3.024833 2.507391 1.400824 27 C 7.281672 5.973537 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209428 4.268414 2.793506 29 C 6.486416 5.516683 4.953242 3.764001 2.421446 30 C 5.125066 4.130583 3.771784 2.484877 1.400292 31 C 8.829908 7.726985 6.623694 5.706798 4.231902 32 H 6.320229 7.339362 9.052717 9.475921 10.908702 33 H 4.999390 6.450227 8.783468 8.595296 9.769716 34 H 2.968772 3.076159 4.279163 4.701692 6.052686 35 H 4.842939 5.244591 6.654032 6.264996 6.981904 36 H 1.085542 2.129427 4.483871 3.906915 4.937872 37 H 4.931126 3.482383 1.080023 2.211393 2.944253 38 H 6.291913 4.839886 2.725385 2.734144 2.161374 39 H 8.227235 6.869123 5.071578 4.655328 3.406621 40 H 6.949376 6.155333 5.896404 4.634549 3.406264 41 H 4.466935 3.730123 4.035683 2.673466 2.145541 42 H 2.752525 4.145137 6.480886 6.199311 7.341420 43 H 3.077336 4.102057 6.081184 6.113090 7.381778 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398712 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926390 13.249444 13.639038 12.769235 11.391968 33 H 11.046986 12.169940 12.157099 11.016446 9.767269 34 H 6.986020 8.266588 8.714513 7.997221 6.665125 35 H 8.114509 8.972995 8.842864 7.825101 6.828464 36 H 6.256471 7.319946 7.303544 6.217674 4.927904 37 H 2.914800 4.248422 5.283664 5.309336 4.310924 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084135 2.154960 3.406240 3.874066 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083495 42 H 8.599582 9.713016 9.737718 8.653322 7.387282 43 H 8.470691 9.682846 9.934958 9.031900 7.721397 31 32 33 34 35 31 C 0.000000 32 H 15.054191 0.000000 33 H 13.448176 4.165531 0.000000 34 H 10.112879 5.561711 6.092733 0.000000 35 H 9.972674 8.003805 6.997582 4.185578 0.000000 36 H 8.622632 6.889629 4.865441 3.979353 5.083136 37 H 6.626396 9.743011 9.761295 4.968428 7.445126 38 H 4.587857 11.772494 11.255762 6.877837 8.490800 39 H 2.672164 14.060660 13.148243 9.052647 9.897876 40 H 2.673248 13.250284 11.202938 8.612472 7.985629 41 H 4.602988 10.766446 8.885879 6.258017 6.131317 42 H 11.045219 5.193494 2.568673 4.792613 6.215874 43 H 11.294493 4.798106 3.534797 4.763700 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605866 2.255535 0.000000 39 H 8.319459 4.703014 2.462463 0.000000 40 H 6.541012 6.331122 4.957396 4.298185 0.000000 41 H 4.124358 4.781594 4.293615 4.957498 2.485962 42 H 2.492207 7.489583 8.827383 10.679979 8.921728 43 H 3.227046 6.963875 8.499227 10.550081 9.473404 41 42 43 41 H 0.000000 42 H 6.571613 0.000000 43 H 7.097962 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256876 0.0636731 0.0617325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7038171213 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000034 -0.000024 0.000016 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3251. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2365 1475. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2484 1733. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001629 -0.000000403 -0.000000116 2 9 -0.000000648 -0.000001972 0.000000387 3 9 -0.000001768 0.000001381 -0.000000055 4 8 0.000001095 0.000000832 -0.000000244 5 1 0.000001153 0.000000956 -0.000000241 6 7 -0.000000526 0.000002532 -0.000000324 7 7 0.000000502 0.000001840 -0.000000356 8 7 0.000000015 0.000002097 -0.000000439 9 7 0.000000164 -0.000000221 0.000000059 10 7 -0.000000215 -0.000002237 0.000000443 11 6 0.000000234 0.000002038 -0.000000342 12 6 -0.000000817 0.000002616 -0.000000388 13 6 0.000000017 0.000002038 -0.000000364 14 6 0.000000124 0.000000859 -0.000000181 15 6 -0.000000552 0.000000506 -0.000000005 16 6 -0.000000111 -0.000000587 0.000000161 17 6 -0.000000815 -0.000001385 0.000000353 18 6 -0.000001892 -0.000000923 0.000000334 19 6 -0.000001906 -0.000000209 0.000000298 20 6 -0.000001532 0.000000381 0.000000034 21 6 -0.000000030 0.000000642 -0.000000267 22 6 0.000000445 0.000000017 -0.000000058 23 6 0.000001522 -0.000000899 0.000000023 24 6 0.000000895 -0.000000684 0.000000116 25 6 0.000000630 -0.000001110 0.000000065 26 6 0.000001320 -0.000001539 0.000000091 27 6 0.000001040 -0.000002133 0.000000153 28 6 0.000000231 -0.000001664 0.000000243 29 6 -0.000000385 -0.000001103 0.000000010 30 6 -0.000000272 -0.000000928 0.000000146 31 6 -0.000000133 -0.000001930 0.000000570 32 1 0.000000589 0.000001868 -0.000000362 33 1 -0.000001331 0.000002823 -0.000000359 34 1 0.000000465 -0.000000696 0.000000073 35 1 -0.000002242 -0.000001620 0.000000487 36 1 -0.000000577 0.000000976 -0.000000092 37 1 0.000002186 -0.000001365 0.000000014 38 1 0.000001985 -0.000001665 0.000000124 39 1 0.000001585 -0.000002234 0.000000287 40 1 -0.000001174 -0.000001027 0.000000323 41 1 -0.000000796 -0.000000539 0.000000194 42 1 -0.000000645 0.000002222 -0.000000327 43 1 0.000000542 0.000002446 -0.000000468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002823 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000059 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= -4.55D-13 DEPred=-2.67D-11 R= 1.70D-02 Trust test= 1.70D-02 RLast= 7.40D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-6.51960584D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53618 0.46382 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001572 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 0.00000 0.00000 2.74789 R13 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-0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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=-1.598290D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584574 5.330277 7.265194 2 9 0 -1.125404 7.963712 3.821164 3 9 0 3.877744 9.621050 3.833809 4 8 0 3.100360 5.639147 4.899510 5 1 0 3.273656 5.388918 3.970151 6 7 0 5.295574 7.402813 0.961035 7 7 0 4.412883 6.002077 2.487243 8 7 0 4.967170 7.072477 3.096505 9 7 0 2.037901 7.548863 8.475190 10 7 0 -0.336764 9.378585 15.477768 11 6 0 4.632046 6.248112 1.207819 12 6 0 5.484384 7.896125 2.171202 13 6 0 4.926699 7.188436 4.545428 14 6 0 3.519848 6.944318 5.056015 15 6 0 2.407638 8.020056 4.911251 16 6 0 1.048158 7.532005 4.566359 17 6 0 0.103995 8.391380 4.139947 18 6 0 0.340304 9.823193 4.264304 19 6 0 1.629420 10.191026 4.202175 20 6 0 2.656483 9.360472 4.347690 21 6 0 3.044756 7.597287 6.287410 22 6 0 2.261818 6.935274 7.351259 23 6 0 0.958125 5.544128 8.847024 24 6 0 1.299507 6.773134 9.341380 25 6 0 0.947512 7.316333 10.666807 26 6 0 0.338489 6.517476 11.643139 27 6 0 0.004476 7.043524 12.880799 28 6 0 0.282835 8.386607 13.160077 29 6 0 0.896264 9.193171 12.195942 30 6 0 1.224872 8.657254 10.959755 31 6 0 -0.060385 8.936556 14.444110 32 1 0 4.301051 5.570773 0.434187 33 1 0 5.970551 8.826966 2.424569 34 1 0 0.817705 6.479378 4.673677 35 1 0 -0.478008 10.458615 4.597146 36 1 0 3.667887 8.390605 6.688353 37 1 0 0.377232 4.763408 9.315520 38 1 0 0.129853 5.472081 11.442501 39 1 0 -0.465897 6.422426 13.634681 40 1 0 1.110130 10.232275 12.419940 41 1 0 1.700002 9.271624 10.204267 42 1 0 5.298544 8.173756 4.816180 43 1 0 5.571014 6.420304 4.982520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112759 0.000000 3 F 5.953466 5.270523 0.000000 4 O 2.826564 4.942016 4.194710 0.000000 5 H 3.703208 5.099362 4.277201 0.977934 0.000000 6 N 7.603245 7.051518 3.896620 4.841598 4.147131 7 N 5.592804 6.024946 3.898279 2.770103 1.967947 8 N 5.644039 6.199910 2.868046 2.964834 2.542757 9 N 2.567434 5.642567 5.405682 4.190623 5.146633 10 N 9.355571 11.768613 12.385582 11.734426 12.703458 11 C 6.842608 6.551418 4.340680 4.042955 3.195921 12 C 6.909475 6.812947 2.884601 4.268628 3.796000 13 C 4.692513 6.144393 2.743049 2.420988 2.510330 14 C 3.351251 4.913490 2.964248 1.379832 1.912846 15 C 3.667887 3.697817 2.425958 2.479663 2.925499 16 C 3.524068 2.337960 3.592673 2.811661 3.146606 17 C 4.618402 1.340129 3.980828 4.138831 4.369251 18 C 5.544352 2.408805 3.569267 5.052488 5.324835 19 C 5.745518 3.563026 2.348516 4.834206 5.081101 20 C 5.089527 4.065813 1.350353 3.788112 4.036915 21 C 2.868366 4.858690 3.287802 2.400764 3.209202 22 C 1.744156 4.999253 4.711375 2.897269 3.853170 23 C 1.714746 5.954390 7.090683 4.492333 5.400895 24 C 2.544337 6.145768 6.715003 4.925364 5.887566 25 C 3.990142 7.181846 7.783819 6.380393 7.346501 26 C 4.704102 8.088132 9.118340 7.340022 8.292382 27 C 6.080045 9.176076 10.173194 8.675122 9.634569 28 C 6.766485 9.453955 10.071072 9.150079 10.118591 29 C 6.301428 8.702622 8.888057 8.409937 9.369524 30 C 4.984771 7.547469 7.664576 7.025168 7.983364 31 C 8.200486 10.720433 11.338248 10.581238 11.550125 32 H 7.355253 6.829655 5.304844 4.624440 3.686685 33 H 7.409135 7.283424 2.645065 4.952325 4.634893 34 H 2.936747 2.589537 4.465346 2.442847 2.777724 35 H 6.137799 2.691805 4.500752 6.010276 6.337975 36 H 3.746805 5.601665 3.115519 3.330551 4.068682 37 H 2.445988 6.533592 8.117846 5.261510 6.111752 38 H 4.425632 8.115953 9.442077 7.187667 8.107184 39 H 6.779940 9.955683 11.187291 9.467572 10.414199 40 H 7.129242 9.169675 9.041843 9.034086 9.976868 41 H 4.917895 7.101941 6.741468 6.579995 7.511058 42 H 5.279831 6.503944 2.253528 3.356069 3.545597 43 H 4.721278 6.969425 3.798878 2.592534 2.714130 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624847 6.143111 0.000000 10 N 15.695937 14.237756 13.665487 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825357 15.431149 12 C 1.320421 2.198957 1.342420 7.192989 14.599594 13 C 3.609695 2.430551 1.454119 4.890613 12.329512 14 C 4.486901 2.878180 2.439435 3.775235 11.375942 15 C 4.932075 3.737521 3.277562 3.613916 11.001301 16 C 5.572755 4.240846 4.210735 4.032225 11.152879 17 C 6.167271 5.196798 5.145750 4.821220 11.389251 18 C 6.428415 5.860441 5.508001 5.077990 11.242681 19 C 5.632034 5.313751 4.699833 5.040491 11.474535 20 C 4.718757 4.221969 3.484201 4.549816 11.525558 21 C 5.785695 4.342550 3.762044 2.408834 9.953410 22 C 7.089233 5.399684 5.043876 1.299943 8.874827 23 C 9.190048 7.252026 7.174730 2.307193 7.768306 24 C 9.305656 7.567486 7.248436 1.377413 6.864474 25 C 10.635559 8.980052 8.574764 2.458903 5.389582 26 C 11.809482 10.034778 9.735382 3.740008 4.831800 27 C 13.046286 11.337755 10.970943 4.878481 3.509017 28 C 13.225431 11.689853 11.177898 5.072498 2.596077 29 C 12.197641 10.807799 10.191632 4.225054 3.510715 30 C 10.868239 9.433813 8.851384 2.839473 4.834405 31 C 14.588762 13.099159 12.550667 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584429 16.196237 33 H 2.150754 3.226493 2.129907 7.328663 14.507670 34 H 5.889631 4.234810 4.478537 4.133301 11.245736 35 H 7.476194 6.945015 6.585424 5.462205 10.935005 36 H 6.035501 4.889726 4.040665 2.560892 9.709127 37 H 10.047585 8.027836 8.066938 3.350035 7.731943 38 H 11.843713 9.940920 9.778372 4.093728 5.635769 39 H 13.956253 12.175572 11.874086 5.844502 3.486047 40 H 12.523190 11.289873 10.572962 4.860300 3.488925 41 H 10.092469 8.809206 8.125941 2.464100 5.654173 42 H 3.931477 3.305229 2.068794 4.940712 12.119314 43 H 4.148920 2.782551 2.084949 5.094632 12.401754 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065747 3.617662 1.516418 0.000000 15 C 4.669387 4.121843 2.677889 1.554084 0.000000 16 C 5.076655 5.054648 3.893785 2.587352 1.485036 17 C 5.804671 5.750637 4.986979 3.821154 2.457552 18 C 6.367287 5.878455 5.296791 4.361677 2.818459 19 C 5.790380 4.924650 4.472742 3.852775 2.412783 20 C 4.842357 3.857258 3.148130 2.661752 1.475208 21 C 5.490174 4.794190 2.596801 1.472554 1.574315 22 C 6.620575 6.175852 3.877934 2.617416 2.674258 23 C 8.505923 8.401518 6.079231 4.784841 4.870484 24 C 8.805469 8.377694 6.027451 4.829449 4.733795 25 C 10.207317 9.648558 7.302162 6.183550 5.979433 26 C 11.287298 10.867313 8.478170 7.327581 7.201211 27 C 12.581953 12.060340 9.681307 8.578749 8.381080 28 C 12.897490 12.167664 9.859679 8.845014 8.525977 29 C 11.973649 11.100837 8.876584 7.932155 7.531745 30 C 10.607216 9.795990 7.550135 6.561647 6.195914 31 C 14.298463 13.507451 11.221000 10.243213 9.889718 32 H 1.080210 3.134448 4.462126 4.884485 5.443170 33 H 3.150011 1.080287 2.876187 4.058918 4.419167 34 H 5.158958 5.481555 4.171696 2.768380 2.226661 35 H 7.438314 6.928325 6.317247 5.342630 3.791066 36 H 5.962897 4.893754 2.760788 2.185908 2.209893 37 H 9.275915 9.324066 7.023688 5.725015 5.841738 38 H 11.208063 10.977430 8.574686 7.378805 7.371412 39 H 13.433030 12.999576 10.596291 9.473755 9.322438 40 H 12.409234 11.385443 9.264939 8.416935 7.934599 41 H 9.933508 8.985748 6.839131 5.935713 5.484815 42 H 4.143983 2.665994 1.087397 2.175500 2.896550 43 H 3.893543 3.176328 1.093718 2.118320 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359983 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636794 3.726963 4.044957 3.616471 2.649923 22 C 3.095921 4.133881 4.643445 4.573465 3.880563 23 C 4.720577 5.567132 6.300272 6.604462 6.139455 24 C 4.841476 5.576996 5.999970 6.180798 5.785555 25 C 6.105089 6.668369 6.902542 7.107765 6.857866 26 C 7.184269 7.737209 8.085480 8.398180 8.165739 27 C 8.393915 8.844723 9.059986 9.373673 9.231216 28 C 8.669951 9.021904 9.011208 9.236516 9.178277 29 C 7.809807 8.134471 7.976021 8.089101 8.044962 30 C 6.494068 6.916418 6.853535 6.941254 6.801722 31 C 10.038506 10.319885 10.226199 10.455925 10.464166 32 H 5.612717 6.269271 6.959913 6.533153 5.690513 33 H 5.522151 6.127702 6.006394 4.885280 3.868601 34 H 1.082889 2.109503 3.402440 3.828515 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478942 4.381290 4.359029 3.684827 2.728055 37 H 5.538033 6.326405 7.149656 7.561304 7.141941 38 H 7.236567 7.864495 8.396606 8.771515 8.475836 39 H 9.260561 9.713472 10.000957 10.371348 10.228859 40 H 8.305061 8.541633 8.202097 8.234260 8.265136 41 H 5.936092 6.332302 6.118511 6.072511 5.934833 42 H 4.305815 5.242899 5.254461 4.231886 2.933985 43 H 4.676035 5.872254 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423266 0.000000 24 C 3.612735 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097024 4.721651 3.024834 2.507391 1.400824 27 C 7.281671 5.973536 4.407832 3.778585 2.421881 28 C 7.448811 6.305958 5.209427 4.268414 2.793506 29 C 6.486417 5.516683 4.953241 3.764001 2.421446 30 C 5.125067 4.130583 3.771783 2.484877 1.400292 31 C 8.829909 7.726985 6.623693 5.706798 4.231902 32 H 6.320226 7.339361 9.052717 9.475919 10.908699 33 H 4.999393 6.450230 8.783471 8.595299 9.769719 34 H 2.968773 3.076158 4.279163 4.701689 6.052681 35 H 4.842938 5.244589 6.654031 6.264989 6.981892 36 H 1.085542 2.129428 4.483871 3.906916 4.937873 37 H 4.931126 3.482383 1.080023 2.211393 2.944252 38 H 6.291910 4.839884 2.725386 2.734143 2.161374 39 H 8.227233 6.869122 5.071579 4.655327 3.406622 40 H 6.949378 6.155334 5.896403 4.634549 3.406264 41 H 4.466938 3.730124 4.035681 2.673466 2.145541 42 H 2.752525 4.145137 6.480886 6.199313 7.341422 43 H 3.077338 4.102060 6.081186 6.113095 7.381785 26 27 28 29 30 26 C 0.000000 27 C 1.385675 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926389 13.249442 13.639034 12.769229 11.391963 33 H 11.046986 12.169941 12.157103 11.016452 9.767275 34 H 6.986022 8.266587 8.714505 7.997207 6.665111 35 H 8.114509 8.972990 8.842844 7.825067 6.828432 36 H 6.256469 7.319945 7.303547 6.217679 4.927909 37 H 2.914801 4.248422 5.283663 5.309333 4.310921 38 H 1.084729 2.133977 3.386433 3.873186 3.402564 39 H 2.149956 1.084136 2.154960 3.406241 3.874066 40 H 3.872800 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083495 42 H 8.599580 9.713015 9.737723 8.653332 7.387292 43 H 8.470691 9.682849 9.934969 9.031917 7.721414 31 32 33 34 35 31 C 0.000000 32 H 15.054188 0.000000 33 H 13.448181 4.165531 0.000000 34 H 10.112870 5.561703 6.092740 0.000000 35 H 9.972651 8.003789 6.997591 4.185577 0.000000 36 H 8.622635 6.889626 4.865442 3.979353 5.083134 37 H 6.626395 9.743012 9.761298 4.968429 7.445125 38 H 4.587858 11.772494 11.255759 6.877847 8.490813 39 H 2.672164 14.060659 13.148242 9.052650 9.897879 40 H 2.673248 13.250278 11.202947 8.612453 7.985582 41 H 4.602989 10.766439 8.885888 6.257996 6.131271 42 H 11.045226 5.193494 2.568673 4.792614 6.215876 43 H 11.294506 4.798109 3.534794 4.763699 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605860 2.255540 0.000000 39 H 8.319457 4.703015 2.462463 0.000000 40 H 6.541021 6.331119 4.957397 4.298186 0.000000 41 H 4.124368 4.781590 4.293615 4.957498 2.485962 42 H 2.492208 7.489583 8.827375 10.679976 8.921741 43 H 3.227050 6.963876 8.499219 10.550080 9.473427 41 42 43 41 H 0.000000 42 H 6.571628 0.000000 43 H 7.097986 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256882 0.0636732 0.0617325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7042012327 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000003 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3009. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2622 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2841 107. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001593 -0.000000439 -0.000000035 2 9 -0.000000454 -0.000001921 0.000000448 3 9 -0.000001550 0.000001395 -0.000000182 4 8 0.000001073 0.000000802 -0.000000228 5 1 0.000001167 0.000000995 -0.000000243 6 7 -0.000000513 0.000002472 -0.000000240 7 7 0.000000401 0.000001730 -0.000000314 8 7 0.000000123 0.000002124 -0.000000308 9 7 0.000000168 -0.000000078 0.000000065 10 7 -0.000000204 -0.000002225 0.000000475 11 6 0.000000280 0.000002197 -0.000000488 12 6 -0.000000884 0.000002635 -0.000000584 13 6 0.000000022 0.000002036 -0.000000396 14 6 0.000000142 0.000000670 -0.000000217 15 6 -0.000000387 0.000000504 0.000000181 16 6 -0.000000209 -0.000000652 0.000000121 17 6 -0.000001074 -0.000001264 0.000000243 18 6 -0.000001723 -0.000000753 0.000000362 19 6 -0.000002153 -0.000000476 0.000000356 20 6 -0.000001729 0.000000626 0.000000046 21 6 -0.000000028 0.000000697 -0.000000354 22 6 0.000000422 -0.000000033 -0.000000075 23 6 0.000001528 -0.000000990 -0.000000006 24 6 0.000000876 -0.000000789 0.000000020 25 6 0.000000609 -0.000001120 0.000000114 26 6 0.000001209 -0.000001547 0.000000211 27 6 0.000001035 -0.000001973 0.000000141 28 6 0.000000208 -0.000001579 0.000000377 29 6 -0.000000435 -0.000001217 0.000000192 30 6 -0.000000216 -0.000000819 0.000000248 31 6 -0.000000053 -0.000002100 0.000000173 32 1 0.000000588 0.000001851 -0.000000316 33 1 -0.000001305 0.000002821 -0.000000330 34 1 0.000000467 -0.000000775 0.000000091 35 1 -0.000002196 -0.000001695 0.000000455 36 1 -0.000000547 0.000000996 -0.000000068 37 1 0.000002225 -0.000001328 -0.000000008 38 1 0.000001941 -0.000001626 0.000000102 39 1 0.000001560 -0.000002195 0.000000223 40 1 -0.000001128 -0.000001096 0.000000316 41 1 -0.000000742 -0.000000552 0.000000195 42 1 -0.000000649 0.000002255 -0.000000311 43 1 0.000000542 0.000002440 -0.000000453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002821 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 0.000000206 RMS 0.000000049 Search for a local minimum. Step number 164 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -1.82D-12 DEPred=-1.60D-11 R= 1.14D-01 Trust test= 1.14D-01 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.24947185D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59038 0.40962 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 -0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 -0.00000 0.00000 2.18770 R16 2.04130 -0.00000 -0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.86561 0.00000 0.00000 0.00000 0.00000 2.86561 R19 2.05488 0.00000 -0.00000 0.00000 0.00000 2.05488 R20 2.06683 -0.00000 -0.00000 0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 0.00000 0.00000 2.93679 R22 2.78272 -0.00000 0.00000 -0.00000 0.00000 2.78272 R23 2.80631 0.00000 0.00000 0.00000 0.00000 2.80631 R24 2.78774 0.00000 0.00000 -0.00000 0.00000 2.78774 R25 2.97502 -0.00000 -0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 0.00000 -0.00000 0.00000 0.00000 2.54363 R27 2.04636 0.00000 -0.00000 0.00000 -0.00000 2.04636 R28 2.75239 0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 -0.00000 -0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 -0.00000 -0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 -0.00000 -0.00000 -0.00000 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D109 0.00089 -0.00000 -0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 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=-4.429453D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584582 5.330274 7.265196 2 9 0 -1.125405 7.963711 3.821172 3 9 0 3.877742 9.621049 3.833807 4 8 0 3.100362 5.639146 4.899510 5 1 0 3.273656 5.388919 3.970149 6 7 0 5.295571 7.402815 0.961033 7 7 0 4.412878 6.002080 2.487240 8 7 0 4.967169 7.072478 3.096503 9 7 0 2.037904 7.548862 8.475190 10 7 0 -0.336773 9.378590 15.477763 11 6 0 4.632040 6.248116 1.207817 12 6 0 5.484385 7.896125 2.171200 13 6 0 4.926700 7.188436 4.545426 14 6 0 3.519850 6.944317 5.056014 15 6 0 2.407640 8.020055 4.911252 16 6 0 1.048158 7.532003 4.566363 17 6 0 0.103995 8.391379 4.139953 18 6 0 0.340303 9.823192 4.264309 19 6 0 1.629419 10.191025 4.202178 20 6 0 2.656483 9.360472 4.347691 21 6 0 3.044759 7.597286 6.287410 22 6 0 2.261822 6.935272 7.351260 23 6 0 0.958132 5.544125 8.847025 24 6 0 1.299510 6.773133 9.341381 25 6 0 0.947513 7.316333 10.666806 26 6 0 0.338484 6.517478 11.643137 27 6 0 0.004468 7.043527 12.880796 28 6 0 0.282831 8.386609 13.160074 29 6 0 0.896267 9.193171 12.195941 30 6 0 1.224877 8.657253 10.959755 31 6 0 -0.060392 8.936559 14.444106 32 1 0 4.301043 5.570778 0.434184 33 1 0 5.970555 8.826965 2.424567 34 1 0 0.817706 6.479377 4.673681 35 1 0 -0.478008 10.458614 4.597154 36 1 0 3.667891 8.390604 6.688354 37 1 0 0.377240 4.763404 9.315523 38 1 0 0.129844 5.472083 11.442498 39 1 0 -0.465909 6.422431 13.634675 40 1 0 1.110135 10.232274 12.419940 41 1 0 1.700012 9.271621 10.204269 42 1 0 5.298545 8.173756 4.816178 43 1 0 5.571016 6.420304 4.982517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112761 0.000000 3 F 5.953467 5.270523 0.000000 4 O 2.826564 4.942016 4.194710 0.000000 5 H 3.703208 5.099362 4.277199 0.977934 0.000000 6 N 7.603246 7.051520 3.896618 4.841598 4.147131 7 N 5.592803 6.024944 3.898275 2.770102 1.967946 8 N 5.644039 6.199911 2.868045 2.964835 2.542758 9 N 2.567434 5.642562 5.405683 4.190623 5.146633 10 N 9.355571 11.768600 12.385582 11.734427 12.703458 11 C 6.842608 6.551417 4.340676 4.042955 3.195921 12 C 6.909476 6.812951 2.884601 4.268629 3.796001 13 C 4.692513 6.144393 2.743049 2.420989 2.510330 14 C 3.351251 4.913490 2.964249 1.379832 1.912846 15 C 3.667887 3.697817 2.425958 2.479663 2.925498 16 C 3.524069 2.337960 3.592672 2.811661 3.146605 17 C 4.618403 1.340129 3.980827 4.138832 4.369251 18 C 5.544354 2.408805 3.569267 5.052489 5.324835 19 C 5.745519 3.563025 2.348516 4.834206 5.081100 20 C 5.089528 4.065813 1.350353 3.788112 4.036914 21 C 2.868366 4.858690 3.287803 2.400765 3.209202 22 C 1.744156 4.999252 4.711376 2.897269 3.853170 23 C 1.714746 5.954387 7.090684 4.492333 5.400895 24 C 2.544337 6.145763 6.715004 4.925364 5.887566 25 C 3.990142 7.181838 7.783819 6.380394 7.346501 26 C 4.704102 8.088121 9.118340 7.340023 8.292383 27 C 6.080045 9.176063 10.173194 8.675124 9.634570 28 C 6.766485 9.453944 10.071072 9.150079 10.118592 29 C 6.301428 8.702614 8.888058 8.409937 9.369523 30 C 4.984771 7.547463 7.664577 7.025168 7.983364 31 C 8.200486 10.720421 11.338248 10.581239 11.550125 32 H 7.355252 6.829652 5.304839 4.624440 3.686685 33 H 7.409136 7.283430 2.645069 4.952326 4.634895 34 H 2.936748 2.589537 4.465346 2.442848 2.777723 35 H 6.137800 2.691804 4.500752 6.010276 6.337975 36 H 3.746804 5.601665 3.115521 3.330551 4.068681 37 H 2.445987 6.533590 8.117847 5.261510 6.111752 38 H 4.425632 8.115939 9.442078 7.187669 8.107186 39 H 6.779940 9.955668 11.187291 9.467573 10.414200 40 H 7.129242 9.169670 9.041843 9.034085 9.976867 41 H 4.917895 7.101939 6.741469 6.579995 7.511058 42 H 5.279830 6.503944 2.253528 3.356069 3.545597 43 H 4.721277 6.969425 3.798879 2.592534 2.714131 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624846 6.143111 0.000000 10 N 15.695937 14.237755 13.665488 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825356 15.431148 12 C 1.320421 2.198957 1.342420 7.192991 14.599595 13 C 3.609695 2.430551 1.454119 4.890614 12.329514 14 C 4.486901 2.878178 2.439435 3.775235 11.375942 15 C 4.932076 3.737518 3.277562 3.613915 11.001298 16 C 5.572756 4.240844 4.210736 4.032222 11.152872 17 C 6.167273 5.196795 5.145751 4.821216 11.389241 18 C 6.428417 5.860438 5.508002 5.077986 11.242671 19 C 5.632034 5.313747 4.699832 5.040488 11.474527 20 C 4.718757 4.221966 3.484201 4.549815 11.525554 21 C 5.785696 4.342548 3.762044 2.408834 9.953410 22 C 7.089233 5.399683 5.043876 1.299943 8.874827 23 C 9.190049 7.252025 7.174731 2.307193 7.768306 24 C 9.305656 7.567485 7.248437 1.377413 6.864474 25 C 10.635560 8.980051 8.574765 2.458903 5.389582 26 C 11.809483 10.034778 9.735384 3.740009 4.831800 27 C 13.046287 11.337755 10.970945 4.878482 3.509017 28 C 13.225431 11.689852 11.177899 5.072498 2.596077 29 C 12.197640 10.807798 10.191632 4.225053 3.510715 30 C 10.868239 9.433812 8.851384 2.839473 4.834405 31 C 14.588762 13.099158 12.550668 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584427 16.196235 33 H 2.150754 3.226493 2.129907 7.328665 14.507673 34 H 5.889633 4.234808 4.478538 4.133298 11.245730 35 H 7.476195 6.945012 6.585425 5.462201 10.934992 36 H 6.035501 4.889724 4.040665 2.560893 9.709128 37 H 10.047586 8.027835 8.066938 3.350035 7.731944 38 H 11.843715 9.940921 9.778375 4.093729 5.635769 39 H 13.956254 12.175573 11.874089 5.844503 3.486047 40 H 12.523189 11.289871 10.572961 4.860299 3.488925 41 H 10.092468 8.809204 8.125939 2.464099 5.654173 42 H 3.931477 3.305228 2.068794 4.940713 12.119316 43 H 4.148919 2.782553 2.084949 5.094634 12.401758 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065746 3.617663 1.516418 0.000000 15 C 4.669386 4.121845 2.677888 1.554085 0.000000 16 C 5.076653 5.054651 3.893785 2.587352 1.485036 17 C 5.804670 5.750640 4.986980 3.821154 2.457552 18 C 6.367285 5.878458 5.296791 4.361677 2.818460 19 C 5.790377 4.924652 4.472742 3.852774 2.412783 20 C 4.842355 3.857260 3.148130 2.661752 1.475208 21 C 5.490173 4.794191 2.596800 1.472554 1.574314 22 C 6.620575 6.175853 3.877934 2.617416 2.674257 23 C 8.505923 8.401519 6.079232 4.784841 4.870484 24 C 8.805468 8.377695 6.027452 4.829449 4.733794 25 C 10.207317 9.648559 7.302163 6.183551 5.979431 26 C 11.287298 10.867315 8.478173 7.327582 7.201209 27 C 12.581953 12.060342 9.681310 8.578750 8.381077 28 C 12.897489 12.167665 9.859681 8.845014 8.525974 29 C 11.973648 11.100837 8.876584 7.932155 7.531742 30 C 10.607215 9.795990 7.550135 6.561647 6.195913 31 C 14.298462 13.507452 11.221002 10.243214 9.889715 32 H 1.080210 3.134448 4.462126 4.884484 5.443168 33 H 3.150011 1.080287 2.876187 4.058920 4.419171 34 H 5.158958 5.481558 4.171696 2.768380 2.226661 35 H 7.438312 6.928328 6.317247 5.342630 3.791067 36 H 5.962896 4.893755 2.760788 2.185908 2.209893 37 H 9.275915 9.324067 7.023688 5.725015 5.841738 38 H 11.208064 10.977434 8.574690 7.378806 7.371410 39 H 13.433030 12.999578 10.596295 9.473757 9.322435 40 H 12.409232 11.385443 9.264939 8.416935 7.934597 41 H 9.933506 8.985748 6.839129 5.935712 5.484814 42 H 4.143983 2.665994 1.087397 2.175500 2.896549 43 H 3.893545 3.176327 1.093718 2.118319 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359983 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726963 4.044957 3.616471 2.649923 22 C 3.095920 4.133879 4.643444 4.573464 3.880563 23 C 4.720576 5.567130 6.300271 6.604461 6.139455 24 C 4.841473 5.576991 5.999966 6.180795 5.785554 25 C 6.105084 6.668363 6.902536 7.107761 6.857864 26 C 7.184262 7.737200 8.085471 8.398174 8.165737 27 C 8.393908 8.844713 9.059975 9.373666 9.231212 28 C 8.669945 9.021895 9.011199 9.236510 9.178274 29 C 7.809803 8.134465 7.976015 8.089096 8.044960 30 C 6.494065 6.916413 6.853530 6.941250 6.801720 31 C 10.038499 10.319875 10.226189 10.455918 10.464162 32 H 5.612714 6.269268 6.959909 6.533149 5.690509 33 H 5.522155 6.127708 6.006401 4.885286 3.868605 34 H 1.082889 2.109502 3.402440 3.828515 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330642 36 H 3.478942 4.381290 4.359029 3.684827 2.728056 37 H 5.538032 6.326404 7.149655 7.561304 7.141941 38 H 7.236560 7.864485 8.396596 8.771509 8.475833 39 H 9.260553 9.713460 10.000945 10.371340 10.228856 40 H 8.305057 8.541628 8.202091 8.234256 8.265133 41 H 5.936090 6.332301 6.118509 6.072510 5.934832 42 H 4.305815 5.242899 5.254461 4.231885 2.933985 43 H 4.676035 5.872255 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423266 0.000000 24 C 3.612735 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097025 4.721651 3.024834 2.507391 1.400824 27 C 7.281672 5.973536 4.407832 3.778585 2.421881 28 C 7.448811 6.305958 5.209427 4.268414 2.793506 29 C 6.486417 5.516683 4.953241 3.764001 2.421446 30 C 5.125067 4.130583 3.771783 2.484877 1.400292 31 C 8.829909 7.726985 6.623693 5.706798 4.231902 32 H 6.320225 7.339359 9.052716 9.475917 10.908697 33 H 4.999395 6.450232 8.783473 8.595301 9.769722 34 H 2.968772 3.076157 4.279161 4.701686 6.052677 35 H 4.842938 5.244588 6.654030 6.264985 6.981885 36 H 1.085542 2.129428 4.483871 3.906916 4.937874 37 H 4.931126 3.482383 1.080023 2.211393 2.944253 38 H 6.291911 4.839885 2.725386 2.734144 2.161374 39 H 8.227234 6.869122 5.071578 4.655328 3.406622 40 H 6.949378 6.155333 5.896403 4.634549 3.406264 41 H 4.466937 3.730124 4.035682 2.673466 2.145541 42 H 2.752525 4.145137 6.480886 6.199313 7.341424 43 H 3.077338 4.102060 6.081186 6.113097 7.381788 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926388 13.249441 13.639032 12.769227 11.391961 33 H 11.046989 12.169945 12.157106 11.016454 9.767277 34 H 6.986016 8.266580 8.714499 7.997203 6.665108 35 H 8.114499 8.972978 8.842833 7.825059 6.828427 36 H 6.256471 7.319947 7.303548 6.217679 4.927909 37 H 2.914801 4.248422 5.283663 5.309334 4.310922 38 H 1.084729 2.133976 3.386433 3.873186 3.402564 39 H 2.149956 1.084136 2.154960 3.406241 3.874066 40 H 3.872800 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083495 42 H 8.599583 9.713018 9.737725 8.653332 7.387292 43 H 8.470696 9.682855 9.934973 9.031919 7.721415 31 32 33 34 35 31 C 0.000000 32 H 15.054185 0.000000 33 H 13.448183 4.165531 0.000000 34 H 10.112863 5.561701 6.092744 0.000000 35 H 9.972639 8.003785 6.997597 4.185577 0.000000 36 H 8.622636 6.889625 4.865444 3.979352 5.083134 37 H 6.626395 9.743011 9.761299 4.968427 7.445124 38 H 4.587857 11.772494 11.255763 6.877840 8.490802 39 H 2.672164 14.060658 13.148246 9.052642 9.897864 40 H 2.673248 13.250275 11.202948 8.612449 7.985576 41 H 4.602989 10.766437 8.885889 6.257995 6.131269 42 H 11.045228 5.193494 2.568673 4.792614 6.215876 43 H 11.294510 4.798110 3.534792 4.763699 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605863 2.255538 0.000000 39 H 8.319459 4.703015 2.462463 0.000000 40 H 6.541020 6.331120 4.957397 4.298186 0.000000 41 H 4.124367 4.781591 4.293615 4.957498 2.485962 42 H 2.492207 7.489583 8.827379 10.679980 8.921741 43 H 3.227049 6.963876 8.499225 10.550086 9.473428 41 42 43 41 H 0.000000 42 H 6.571626 0.000000 43 H 7.097984 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256884 0.0636732 0.0617325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7043521635 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000009 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3330 3251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 3330 3251. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001536 -0.000000449 -0.000000019 2 9 -0.000000392 -0.000001931 0.000000455 3 9 -0.000001482 0.000001405 -0.000000168 4 8 0.000001063 0.000000782 -0.000000239 5 1 0.000001160 0.000000978 -0.000000251 6 7 -0.000000533 0.000002488 -0.000000241 7 7 0.000000459 0.000001679 -0.000000316 8 7 0.000000064 0.000002186 -0.000000288 9 7 0.000000219 -0.000000063 0.000000080 10 7 -0.000000194 -0.000002256 0.000000446 11 6 0.000000325 0.000002184 -0.000000481 12 6 -0.000000887 0.000002599 -0.000000601 13 6 -0.000000001 0.000002023 -0.000000400 14 6 0.000000164 0.000000716 -0.000000187 15 6 -0.000000322 0.000000414 0.000000212 16 6 -0.000000297 -0.000000646 0.000000092 17 6 -0.000001147 -0.000001133 0.000000186 18 6 -0.000001633 -0.000000829 0.000000385 19 6 -0.000002254 -0.000000479 0.000000339 20 6 -0.000001797 0.000000716 0.000000028 21 6 -0.000000014 0.000000689 -0.000000286 22 6 0.000000411 -0.000000029 -0.000000076 23 6 0.000001558 -0.000000972 -0.000000039 24 6 0.000000841 -0.000000849 -0.000000006 25 6 0.000000596 -0.000001104 0.000000143 26 6 0.000001250 -0.000001570 0.000000171 27 6 0.000001057 -0.000002010 0.000000156 28 6 0.000000209 -0.000001653 0.000000309 29 6 -0.000000429 -0.000001155 0.000000162 30 6 -0.000000245 -0.000000845 0.000000190 31 6 -0.000000078 -0.000001996 0.000000365 32 1 0.000000594 0.000001848 -0.000000332 33 1 -0.000001332 0.000002836 -0.000000328 34 1 0.000000475 -0.000000838 0.000000095 35 1 -0.000002166 -0.000001704 0.000000453 36 1 -0.000000541 0.000001023 -0.000000077 37 1 0.000002222 -0.000001311 -0.000000012 38 1 0.000001965 -0.000001631 0.000000106 39 1 0.000001579 -0.000002209 0.000000247 40 1 -0.000001148 -0.000001072 0.000000315 41 1 -0.000000763 -0.000000538 0.000000169 42 1 -0.000000642 0.000002280 -0.000000305 43 1 0.000000549 0.000002426 -0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002836 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 0.000000267 RMS 0.000000051 Search for a local minimum. Step number 165 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -8.64D-12 DEPred=-4.43D-12 R= 1.95D+00 Trust test= 1.95D+00 RLast= 1.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-2.13472814D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 -0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 0.00000 0.00000 0.00000 0.00000 2.86561 R19 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 R20 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.93679 0.00000 0.00000 -0.00000 -0.00000 2.93679 R22 2.78272 -0.00000 0.00000 0.00000 0.00000 2.78272 R23 2.80631 0.00000 0.00000 0.00000 0.00000 2.80631 R24 2.78774 0.00000 0.00000 0.00000 0.00000 2.78774 R25 2.97502 -0.00000 0.00000 0.00000 0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 R28 2.75239 -0.00000 0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 -0.00000 0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 -0.00000 0.00000 -0.00000 -0.00000 2.51117 R32 2.79208 0.00000 0.00000 -0.00000 -0.00000 2.79208 R33 2.05138 0.00000 0.00000 0.00000 0.00000 2.05138 R34 2.58512 -0.00000 0.00000 -0.00000 -0.00000 2.58512 R35 2.04095 -0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61855 -0.00000 0.00000 0.00000 0.00000 2.61855 R40 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 -0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 -0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 0.00000 0.00000 0.00000 0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 -0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A7 2.27656 0.00000 0.00000 0.00000 0.00000 2.27656 A8 1.95004 -0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.90266 -0.00000 0.00000 -0.00000 -0.00000 1.90266 A18 1.95982 -0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 -0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97809 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A23 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A24 2.11901 -0.00000 0.00000 0.00000 0.00000 2.11901 A25 2.10540 -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 0.000096 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.860341D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584560 5.330282 7.265189 2 9 0 -1.125404 7.963724 3.821156 3 9 0 3.877747 9.621050 3.833808 4 8 0 3.100354 5.639148 4.899509 5 1 0 3.273655 5.388918 3.970150 6 7 0 5.295579 7.402807 0.961038 7 7 0 4.412889 6.002070 2.487246 8 7 0 4.967172 7.072473 3.096508 9 7 0 2.037898 7.548863 8.475189 10 7 0 -0.336754 9.378580 15.477773 11 6 0 4.632054 6.248104 1.207822 12 6 0 5.484387 7.896120 2.171205 13 6 0 4.926698 7.188433 4.545430 14 6 0 3.519844 6.944318 5.056014 15 6 0 2.407637 8.020058 4.911248 16 6 0 1.048156 7.532010 4.566353 17 6 0 0.103996 8.391388 4.139942 18 6 0 0.340307 9.823200 4.264304 19 6 0 1.629424 10.191031 4.202177 20 6 0 2.656485 9.360475 4.347690 21 6 0 3.044751 7.597287 6.287408 22 6 0 2.261811 6.935275 7.351256 23 6 0 0.958113 5.544132 8.847019 24 6 0 1.299501 6.773136 9.341378 25 6 0 0.947510 7.316333 10.666806 26 6 0 0.338508 6.517470 11.643147 27 6 0 0.004497 7.043516 12.880808 28 6 0 0.282839 8.386604 13.160079 29 6 0 0.896248 9.193175 12.195936 30 6 0 1.224853 8.657259 10.959748 31 6 0 -0.060378 8.936552 14.444114 32 1 0 4.301063 5.570763 0.434191 33 1 0 5.970551 8.826964 2.424572 34 1 0 0.817701 6.479383 4.673667 35 1 0 -0.478003 10.458624 4.597148 36 1 0 3.667883 8.390604 6.688353 37 1 0 0.377215 4.763415 9.315515 38 1 0 0.129888 5.472070 11.442514 39 1 0 -0.465858 6.422414 13.634696 40 1 0 1.110100 10.232282 12.419930 41 1 0 1.699968 9.271634 10.204254 42 1 0 5.298543 8.173753 4.816183 43 1 0 5.571011 6.420301 4.982526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112757 0.000000 3 F 5.953467 5.270522 0.000000 4 O 2.826565 4.942017 4.194712 0.000000 5 H 3.703209 5.099367 4.277203 0.977934 0.000000 6 N 7.603245 7.051519 3.896622 4.841596 4.147129 7 N 5.592807 6.024956 3.898284 2.770104 1.967947 8 N 5.644041 6.199914 2.868049 2.964835 2.542756 9 N 2.567434 5.642571 5.405684 4.190622 5.146633 10 N 9.355571 11.768623 12.385585 11.734426 12.703458 11 C 6.842610 6.551426 4.340685 4.042955 3.195920 12 C 6.909475 6.812947 2.884601 4.268627 3.795998 13 C 4.692515 6.144394 2.743051 2.420989 2.510329 14 C 3.351252 4.913491 2.964250 1.379832 1.912846 15 C 3.667886 3.697818 2.425958 2.479663 2.925500 16 C 3.524067 2.337960 3.592672 2.811661 3.146609 17 C 4.618399 1.340128 3.980827 4.138833 4.369256 18 C 5.544348 2.408805 3.569267 5.052489 5.324840 19 C 5.745514 3.563025 2.348516 4.834206 5.081104 20 C 5.089526 4.065813 1.350353 3.788113 4.036917 21 C 2.868366 4.858690 3.287804 2.400764 3.209202 22 C 1.744156 4.999253 4.711377 2.897269 3.853171 23 C 1.714746 5.954391 7.090685 4.492334 5.400896 24 C 2.544337 6.145772 6.715005 4.925364 5.887566 25 C 3.990142 7.181853 7.783821 6.380393 7.346502 26 C 4.704102 8.088153 9.118343 7.340020 8.292382 27 C 6.080045 9.176097 10.173197 8.675121 9.634569 28 C 6.766484 9.453965 10.071075 9.150078 10.118591 29 C 6.301427 8.702618 8.888059 8.409938 9.369525 30 C 4.984770 7.547462 7.664578 7.025169 7.983365 31 C 8.200486 10.720443 11.338251 10.581238 11.550125 32 H 7.355254 6.829666 5.304849 4.624440 3.686685 33 H 7.409134 7.283420 2.645061 4.952324 4.634892 34 H 2.936748 2.589537 4.465346 2.442847 2.777725 35 H 6.137792 2.691805 4.500753 6.010275 6.337979 36 H 3.746805 5.601665 3.115520 3.330551 4.068681 37 H 2.445988 6.533592 8.117847 5.261511 6.111754 38 H 4.425632 8.115984 9.442080 7.187663 8.107182 39 H 6.779940 9.955712 11.187295 9.467569 10.414198 40 H 7.129241 9.169664 9.041845 9.034087 9.976870 41 H 4.917894 7.101922 6.741468 6.579997 7.511061 42 H 5.279832 6.503944 2.253529 3.356070 3.545596 43 H 4.721280 6.969426 3.798880 2.592535 2.714130 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624848 6.143111 0.000000 10 N 15.695937 14.237757 13.665485 7.617284 0.000000 11 C 1.354439 1.321170 2.087827 7.825359 15.431151 12 C 1.320421 2.198957 1.342420 7.192989 14.599593 13 C 3.609695 2.430551 1.454119 4.890611 12.329509 14 C 4.486900 2.878181 2.439436 3.775235 11.375942 15 C 4.932075 3.737525 3.277563 3.613918 11.001305 16 C 5.572754 4.240853 4.210737 4.032229 11.152887 17 C 6.167274 5.196808 5.145754 4.821223 11.389258 18 C 6.428420 5.860452 5.508006 5.077989 11.242686 19 C 5.632039 5.313761 4.699837 5.040489 11.474537 20 C 4.718759 4.221977 3.484205 4.549817 11.525561 21 C 5.785695 4.342552 3.762045 2.408834 9.953410 22 C 7.089232 5.399686 5.043876 1.299943 8.874827 23 C 9.190048 7.252028 7.174731 2.307193 7.768305 24 C 9.305656 7.567487 7.248436 1.377413 6.864474 25 C 10.635559 8.980053 8.574764 2.458903 5.389582 26 C 11.809480 10.034776 9.735379 3.740007 4.831800 27 C 13.046285 11.337754 10.970939 4.878480 3.509017 28 C 13.225430 11.689854 11.177897 5.072498 2.596077 29 C 12.197642 10.807802 10.191634 4.225055 3.510715 30 C 10.868241 9.433816 8.851387 2.839475 4.834405 31 C 14.588762 13.099160 12.550666 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584431 16.196240 33 H 2.150754 3.226493 2.129907 7.328661 14.507668 34 H 5.889628 4.234813 4.478537 4.133308 11.245746 35 H 7.476200 6.945026 6.585429 5.462203 10.935010 36 H 6.035501 4.889727 4.040666 2.560891 9.709125 37 H 10.047585 8.027838 8.066939 3.350035 7.731942 38 H 11.843709 9.940917 9.778365 4.093726 5.635769 39 H 13.956250 12.175570 11.874081 5.844501 3.486047 40 H 12.523193 11.289877 10.572966 4.860301 3.488925 41 H 10.092471 8.809211 8.125946 2.464103 5.654173 42 H 3.931477 3.305229 2.068794 4.940710 12.119310 43 H 4.148920 2.782550 2.084949 5.094628 12.401746 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539446 0.000000 14 C 4.065747 3.617662 1.516418 0.000000 15 C 4.669391 4.121842 2.677888 1.554084 0.000000 16 C 5.076659 5.054647 3.893786 2.587353 1.485037 17 C 5.804680 5.750637 4.986981 3.821155 2.457553 18 C 6.367298 5.878457 5.296792 4.361677 2.818459 19 C 5.790390 4.924652 4.472743 3.852774 2.412783 20 C 4.842364 3.857259 3.148131 2.661752 1.475209 21 C 5.490175 4.794190 2.596800 1.472554 1.574314 22 C 6.620576 6.175852 3.877933 2.617416 2.674258 23 C 8.505924 8.401518 6.079232 4.784842 4.870485 24 C 8.805470 8.377693 6.027449 4.829449 4.733797 25 C 10.207319 9.648556 7.302160 6.183550 5.979436 26 C 11.287297 10.867310 8.478163 7.327579 7.201217 27 C 12.581953 12.060336 9.681300 8.578747 8.381086 28 C 12.897491 12.167663 9.859676 8.845013 8.525980 29 C 11.973652 11.100838 8.876585 7.932157 7.531745 30 C 10.607219 9.795991 7.550137 6.561648 6.195914 31 C 14.298464 13.507450 11.220997 10.243213 9.889721 32 H 1.080210 3.134448 4.462126 4.884486 5.443175 33 H 3.150011 1.080287 2.876187 4.058917 4.419164 34 H 5.158959 5.481552 4.171696 2.768380 2.226661 35 H 7.438325 6.928327 6.317247 5.342629 3.791066 36 H 5.962898 4.893754 2.760788 2.185908 2.209893 37 H 9.275917 9.324066 7.023689 5.725016 5.841738 38 H 11.208061 10.977424 8.574675 7.378801 7.371419 39 H 13.433029 12.999571 10.596282 9.473753 9.322445 40 H 12.409238 11.385447 9.264943 8.416937 7.934598 41 H 9.933511 8.985752 6.839137 5.935716 5.484811 42 H 4.143983 2.665995 1.087397 2.175500 2.896549 43 H 3.893543 3.176329 1.093718 2.118320 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636795 3.726963 4.044955 3.616469 2.649922 22 C 3.095922 4.133880 4.643443 4.573462 3.880563 23 C 4.720579 5.567132 6.300269 6.604460 6.139455 24 C 4.841480 5.576998 5.999969 6.180797 5.785556 25 C 6.105094 6.668374 6.902544 7.107765 6.857867 26 C 7.184281 7.737224 8.085492 8.398187 8.165744 27 C 8.393927 8.844738 9.059997 9.373680 9.231221 28 C 8.669957 9.021910 9.011211 9.236518 9.178280 29 C 7.809807 8.134468 7.976014 8.089095 8.044961 30 C 6.494067 6.916412 6.853525 6.941246 6.801720 31 C 10.038513 10.319892 10.226202 10.455928 10.464169 32 H 5.612723 6.269282 6.959927 6.533165 5.690521 33 H 5.522147 6.127699 6.006392 4.885278 3.868598 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478942 4.381289 4.359026 3.684824 2.728054 37 H 5.538034 6.326404 7.149652 7.561300 7.141941 38 H 7.236585 7.864518 8.396625 8.771527 8.475843 39 H 9.260577 9.713493 10.000975 10.371360 10.228867 40 H 8.305057 8.541624 8.202083 8.234250 8.265132 41 H 5.936083 6.332286 6.118489 6.072496 5.934826 42 H 4.305815 5.242899 5.254460 4.231885 2.933984 43 H 4.676036 5.872256 6.281387 5.510304 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423266 0.000000 24 C 3.612735 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097023 4.721650 3.024835 2.507391 1.400823 27 C 7.281670 5.973535 4.407833 3.778585 2.421881 28 C 7.448810 6.305958 5.209427 4.268414 2.793506 29 C 6.486418 5.516684 4.953240 3.764001 2.421446 30 C 5.125068 4.130584 3.771782 2.484877 1.400292 31 C 8.829909 7.726985 6.623693 5.706798 4.231902 32 H 6.320228 7.339362 9.052718 9.475920 10.908701 33 H 4.999391 6.450229 8.783470 8.595297 9.769717 34 H 2.968774 3.076162 4.279168 4.701696 6.052690 35 H 4.842935 5.244585 6.654026 6.264987 6.981893 36 H 1.085542 2.129428 4.483871 3.906914 4.937872 37 H 4.931126 3.482383 1.080023 2.211393 2.944252 38 H 6.291906 4.839882 2.725389 2.734143 2.161374 39 H 8.227231 6.869121 5.071580 4.655328 3.406622 40 H 6.949381 6.155335 5.896401 4.634549 3.406264 41 H 4.466941 3.730126 4.035679 2.673466 2.145541 42 H 2.752525 4.145137 6.480886 6.199311 7.341420 43 H 3.077337 4.102059 6.081185 6.113091 7.381780 26 27 28 29 30 26 C 0.000000 27 C 1.385675 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456683 3.724329 32 H 11.926390 13.249444 13.639036 12.769232 11.391966 33 H 11.046981 12.169936 12.157100 11.016452 9.767276 34 H 6.986038 8.266602 8.714514 7.997210 6.665113 35 H 8.114523 8.973003 8.842846 7.825057 6.828419 36 H 6.256464 7.319941 7.303545 6.217681 4.927911 37 H 2.914803 4.248423 5.283661 5.309331 4.310919 38 H 1.084729 2.133977 3.386433 3.873186 3.402564 39 H 2.149956 1.084136 2.154960 3.406241 3.874066 40 H 3.872800 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083495 42 H 8.599573 9.713008 9.737720 8.653333 7.387294 43 H 8.470679 9.682837 9.934963 9.031917 7.721415 31 32 33 34 35 31 C 0.000000 32 H 15.054190 0.000000 33 H 13.448178 4.165531 0.000000 34 H 10.112879 5.561705 6.092735 0.000000 35 H 9.972655 8.003803 6.997589 4.185578 0.000000 36 H 8.622633 6.889628 4.865441 3.979355 5.083131 37 H 6.626393 9.743013 9.761297 4.968433 7.445118 38 H 4.587858 11.772494 11.255751 6.877867 8.490835 39 H 2.672164 14.060661 13.148236 9.052668 9.897899 40 H 2.673248 13.250281 11.202950 8.612453 7.985563 41 H 4.602989 10.766442 8.885891 6.257991 6.131243 42 H 11.045223 5.193494 2.568673 4.792613 6.215874 43 H 11.294499 4.798107 3.534796 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605853 2.255546 0.000000 39 H 8.319451 4.703018 2.462464 0.000000 40 H 6.541024 6.331116 4.957397 4.298186 0.000000 41 H 4.124374 4.781587 4.293615 4.957498 2.485962 42 H 2.492207 7.489583 8.827363 10.679966 8.921746 43 H 3.227048 6.963877 8.499200 10.550064 9.473432 41 42 43 41 H 0.000000 42 H 6.571635 0.000000 43 H 7.097994 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256878 0.0636732 0.0617325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7038718602 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000033 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3010. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1937 29. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3010. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2640 638. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001594 -0.000000391 -0.000000205 2 9 -0.000000719 -0.000001982 0.000000378 3 9 -0.000001841 0.000001359 -0.000000078 4 8 0.000001161 0.000000840 -0.000000323 5 1 0.000001129 0.000000955 -0.000000218 6 7 -0.000000352 0.000002398 -0.000000339 7 7 0.000000457 0.000001851 -0.000000358 8 7 0.000000064 0.000001981 -0.000000399 9 7 0.000000063 -0.000000236 0.000000050 10 7 -0.000000255 -0.000002200 0.000000504 11 6 0.000000110 0.000002159 -0.000000340 12 6 -0.000000951 0.000002731 -0.000000412 13 6 0.000000067 0.000002066 -0.000000333 14 6 0.000000062 0.000000760 -0.000000200 15 6 -0.000000596 0.000000649 -0.000000004 16 6 -0.000000058 -0.000000605 0.000000182 17 6 -0.000000730 -0.000001541 0.000000410 18 6 -0.000001929 -0.000000801 0.000000267 19 6 -0.000001717 -0.000000313 0.000000311 20 6 -0.000001533 0.000000386 0.000000032 21 6 -0.000000038 0.000000719 -0.000000323 22 6 0.000000529 -0.000000033 0.000000003 23 6 0.000001657 -0.000000927 0.000000116 24 6 0.000000835 -0.000000591 0.000000103 25 6 0.000000663 -0.000001084 0.000000012 26 6 0.000001263 -0.000001513 0.000000133 27 6 0.000001026 -0.000001855 0.000000234 28 6 0.000000163 -0.000001564 0.000000409 29 6 -0.000000458 -0.000001267 0.000000249 30 6 -0.000000222 -0.000000921 0.000000228 31 6 0.000000052 -0.000002170 0.000000055 32 1 0.000000594 0.000001870 -0.000000342 33 1 -0.000001321 0.000002828 -0.000000349 34 1 0.000000475 -0.000000637 0.000000083 35 1 -0.000002295 -0.000001591 0.000000521 36 1 -0.000000575 0.000000950 -0.000000080 37 1 0.000002171 -0.000001399 0.000000023 38 1 0.000001910 -0.000001670 0.000000085 39 1 0.000001551 -0.000002204 0.000000204 40 1 -0.000001133 -0.000001109 0.000000300 41 1 -0.000000757 -0.000000564 0.000000213 42 1 -0.000000671 0.000002209 -0.000000327 43 1 0.000000552 0.000002458 -0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002828 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 0.000000229 RMS 0.000000064 Search for a local minimum. Step number 166 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= 2.50D-11 DEPred=-4.86D-12 R=-5.15D+00 Trust test=-5.15D+00 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-6.09377643D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441050D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005019 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 -0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 0.00000 0.00000 2.93680 R22 2.78272 -0.00000 0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 -0.00000 0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 -0.00000 0.00000 -0.00000 -0.00000 2.54363 R27 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 0.00000 0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51117 -0.00000 0.00000 -0.00000 -0.00000 2.51117 R32 2.79208 0.00000 0.00000 0.00000 0.00000 2.79208 R33 2.05138 -0.00000 0.00000 -0.00000 -0.00000 2.05138 R34 2.58512 -0.00000 0.00000 0.00000 0.00000 2.58512 R35 2.04095 0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 -0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 -0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 -0.00000 -0.00000 2.64318 R44 2.71818 -0.00000 0.00000 -0.00000 -0.00000 2.71818 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 -0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 0.00000 0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 -0.00000 0.00000 0.00000 0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27656 0.00000 0.00000 -0.00000 -0.00000 2.27656 A8 1.95004 0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 -0.00000 0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90266 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 -0.00000 0.00000 -0.00000 -0.00000 1.87436 A20 1.91286 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97810 -0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A26 2.03678 -0.00000 0.00000 -0.00000 -0.00000 2.03678 A27 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 1.94370 0.00000 0.00000 0.00000 0.00000 1.94370 A29 2.07743 -0.00000 0.00000 -0.00000 -0.00000 2.07743 A30 2.10560 0.00000 0.00000 0.00001 0.00001 2.10561 A31 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A32 2.08434 -0.00000 0.00000 0.00000 0.00000 2.08434 A33 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11192 0.00000 0.00000 0.00000 0.00000 2.11192 A35 2.07472 -0.00000 0.00000 -0.00000 -0.00000 2.07472 A36 2.07919 -0.00000 0.00000 0.00000 0.00000 2.07919 A37 2.00572 -0.00000 0.00000 -0.00000 -0.00000 2.00572 A38 2.06932 0.00000 0.00000 -0.00000 -0.00000 2.06932 A39 2.18519 0.00000 0.00000 0.00000 0.00000 2.18519 A40 2.17251 0.00000 0.00000 0.00000 0.00000 2.17251 A41 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A42 2.13735 -0.00000 0.00000 -0.00000 -0.00000 2.13735 A43 2.07073 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09937 A63 2.07683 -0.00000 0.00000 -0.00000 -0.00000 2.07683 A64 2.08809 -0.00000 0.00000 0.00000 0.00000 2.08809 A65 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A66 2.09121 0.00000 0.00000 -0.00000 -0.00000 2.09121 A67 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08921 0.00000 0.00000 0.00000 0.00000 2.08921 A71 2.09062 -0.00000 0.00000 -0.00000 -0.00000 2.09062 A72 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A73 2.10550 0.00000 0.00000 0.00000 0.00000 2.10550 A74 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A75 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A76 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 A77 3.14170 -0.00000 0.00000 -0.00000 -0.00000 3.14170 D1 0.01074 0.00000 0.00000 -0.00000 -0.00000 0.01073 D2 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 D3 -0.01208 0.00000 0.00000 0.00000 0.00000 -0.01207 D4 3.12481 -0.00000 0.00000 0.00001 0.00001 3.12482 D5 -0.87762 0.00000 0.00000 -0.00001 -0.00001 -0.87763 D6 1.67419 0.00000 0.00000 -0.00001 -0.00001 1.67418 D7 2.89447 -0.00000 0.00000 -0.00001 -0.00001 2.89446 D8 -0.00761 -0.00000 0.00000 -0.00000 -0.00000 -0.00761 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00691 0.00000 0.00000 0.00001 0.00001 0.00692 D11 -3.12527 0.00000 0.00000 -0.00000 -0.00000 -3.12527 D12 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D13 3.13387 -0.00000 0.00000 -0.00000 -0.00000 3.13387 D14 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D15 -3.13652 -0.00000 0.00000 -0.00000 -0.00000 -3.13652 D16 -0.00435 -0.00000 0.00000 -0.00001 -0.00001 -0.00436 D17 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D18 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D19 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00497 D20 -0.85682 0.00000 0.00000 0.00002 0.00002 -0.85679 D21 -3.00679 0.00000 0.00000 0.00002 0.00002 -3.00676 D22 1.19811 0.00000 0.00000 0.00002 0.00002 1.19814 D23 2.27572 0.00000 0.00000 0.00002 0.00002 2.27574 D24 0.12574 0.00000 0.00000 0.00002 0.00002 0.12576 D25 -1.95254 -0.00000 0.00000 0.00002 0.00002 -1.95252 D26 -0.00618 -0.00000 0.00000 0.00000 0.00000 -0.00618 D27 -3.13644 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D28 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D29 -3.13754 0.00000 0.00000 0.00000 0.00000 -3.13754 D30 1.19229 0.00000 0.00000 0.00000 0.00000 1.19229 D31 -1.31899 0.00000 0.00000 -0.00000 -0.00000 -1.31899 D32 -2.62186 0.00000 0.00000 0.00000 0.00000 -2.62186 D33 -2.98396 0.00000 0.00000 -0.00000 -0.00000 -2.98397 D34 0.78795 0.00000 0.00000 -0.00000 -0.00000 0.78794 D35 -0.51493 0.00000 0.00000 0.00000 0.00000 -0.51493 D36 -0.87997 0.00000 0.00000 -0.00000 -0.00000 -0.87998 D37 2.89193 0.00000 0.00000 -0.00000 -0.00000 2.89193 D38 1.58906 0.00000 0.00000 0.00000 0.00000 1.58906 D39 -0.04480 0.00000 0.00000 0.00000 0.00000 -0.04480 D40 -2.56289 0.00000 0.00000 0.00001 0.00001 -2.56288 D41 2.45533 0.00000 0.00000 0.00000 0.00000 2.45534 D42 -0.06276 0.00000 0.00000 0.00001 0.00001 -0.06275 D43 0.07344 -0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66201 -0.00000 0.00000 -0.00000 -0.00000 2.66200 D45 -2.38776 -0.00000 0.00000 -0.00000 -0.00000 -2.38777 D46 0.20081 -0.00000 0.00000 -0.00001 -0.00001 0.20080 D47 -2.88887 -0.00000 0.00000 0.00000 0.00000 -2.88887 D48 0.26727 -0.00000 0.00000 0.00001 0.00001 0.26728 D49 -0.30135 -0.00000 0.00000 0.00000 0.00000 -0.30135 D50 2.85479 -0.00000 0.00000 0.00000 0.00000 2.85479 D51 2.27230 0.00000 0.00000 0.00001 0.00001 2.27231 D52 -0.85474 0.00000 0.00000 0.00001 0.00001 -0.85474 D53 0.09959 -0.00000 0.00000 -0.00000 -0.00000 0.09959 D54 3.08419 -0.00000 0.00000 -0.00001 -0.00001 3.08418 D55 -2.44747 0.00000 0.00000 0.00000 0.00000 -2.44746 D56 0.53713 0.00000 0.00000 -0.00000 -0.00000 0.53713 D57 1.27250 0.00000 0.00000 0.00000 0.00000 1.27250 D58 -2.02609 0.00000 0.00000 -0.00000 -0.00000 -2.02610 D59 -0.19294 0.00000 0.00000 -0.00000 -0.00000 -0.19294 D60 -2.54971 -0.00000 0.00000 -0.00000 -0.00000 -2.54971 D61 2.32719 0.00000 0.00000 0.00000 0.00000 2.32719 D62 -0.02958 0.00000 0.00000 0.00000 0.00000 -0.02958 D63 3.13768 -0.00000 0.00000 0.00000 0.00000 3.13768 D64 -0.20527 0.00000 0.00000 0.00000 0.00000 -0.20526 D65 -0.01857 -0.00000 0.00000 -0.00000 -0.00000 -0.01857 D66 2.92167 0.00000 0.00000 -0.00000 -0.00000 2.92167 D67 -2.82308 -0.00000 0.00000 -0.00000 -0.00000 -2.82308 D68 0.53505 0.00000 0.00000 -0.00000 -0.00000 0.53505 D69 0.51554 -0.00000 0.00000 -0.00000 -0.00000 0.51554 D70 -2.40952 -0.00000 0.00000 -0.00000 -0.00000 -2.40952 D71 -0.28159 0.00000 0.00000 0.00000 0.00000 -0.28159 D72 2.62697 -0.00000 0.00000 0.00000 0.00000 2.62697 D73 2.72278 -0.00000 0.00000 -0.00001 -0.00001 2.72278 D74 -0.25484 -0.00000 0.00000 -0.00000 -0.00000 -0.25484 D75 -0.14205 0.00000 0.00000 0.00002 0.00002 -0.14203 D76 2.98684 0.00000 0.00000 0.00002 0.00002 2.98686 D77 1.17455 -0.00000 0.00000 0.00002 0.00002 1.17457 D78 -1.97975 0.00000 0.00000 0.00002 0.00002 -1.97973 D79 -2.75469 -0.00000 0.00000 0.00002 0.00002 -2.75467 D80 0.37419 0.00000 0.00000 0.00002 0.00002 0.37421 D81 0.01156 -0.00000 0.00000 -0.00001 -0.00001 0.01156 D82 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D83 -3.12482 0.00000 0.00000 -0.00001 -0.00001 -3.12483 D84 0.00851 -0.00000 0.00000 -0.00001 -0.00001 0.00850 D85 -3.00766 -0.00000 0.00000 -0.00009 -0.00009 -3.00775 D86 0.13464 -0.00000 0.00000 -0.00009 -0.00009 0.13455 D87 0.14254 -0.00000 0.00000 -0.00009 -0.00009 0.14245 D88 -2.99834 -0.00000 0.00000 -0.00009 -0.00009 -2.99843 D89 -3.13342 0.00000 0.00000 -0.00000 -0.00000 -3.13342 D90 0.01830 0.00000 0.00000 -0.00001 -0.00001 0.01829 D91 0.00747 0.00000 0.00000 -0.00000 -0.00000 0.00747 D92 -3.12400 -0.00000 0.00000 -0.00001 -0.00001 -3.12401 D93 3.13492 -0.00000 0.00000 0.00000 0.00000 3.13493 D94 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D95 -0.00598 -0.00000 0.00000 0.00000 0.00000 -0.00597 D96 3.13687 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D99 3.12776 0.00000 0.00000 0.00001 0.00001 3.12777 D100 -0.00893 0.00000 0.00000 0.00001 0.00001 -0.00893 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13537 0.00000 0.00000 0.00000 0.00000 3.13537 D104 -0.00336 -0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.561141D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584620 5.330262 7.265209 2 9 0 -1.125411 7.963686 3.821200 3 9 0 3.877726 9.621048 3.833790 4 8 0 3.100376 5.639146 4.899511 5 1 0 3.273664 5.388922 3.970149 6 7 0 5.295565 7.402821 0.961024 7 7 0 4.412865 6.002095 2.487235 8 7 0 4.967167 7.072488 3.096495 9 7 0 2.037910 7.548862 8.475190 10 7 0 -0.336798 9.378603 15.477749 11 6 0 4.632024 6.248129 1.207810 12 6 0 5.484384 7.896132 2.171191 13 6 0 4.926703 7.188447 4.545418 14 6 0 3.519856 6.944319 5.056014 15 6 0 2.407640 8.020053 4.911258 16 6 0 1.048159 7.531993 4.566379 17 6 0 0.103988 8.391361 4.139971 18 6 0 0.340290 9.823176 4.264320 19 6 0 1.629404 10.191014 4.202180 20 6 0 2.656473 9.360467 4.347689 21 6 0 3.044769 7.597286 6.287411 22 6 0 2.261840 6.935269 7.351264 23 6 0 0.958166 5.544112 8.847036 24 6 0 1.299525 6.773129 9.341385 25 6 0 0.947517 7.316333 10.666806 26 6 0 0.338432 6.517495 11.643115 27 6 0 0.004409 7.043547 12.880771 28 6 0 0.282821 8.386615 13.160067 29 6 0 0.896311 9.193160 12.195955 30 6 0 1.224928 8.657239 10.959772 31 6 0 -0.060411 8.936569 14.444095 32 1 0 4.301019 5.570793 0.434180 33 1 0 5.970563 8.826968 2.424556 34 1 0 0.817713 6.479365 4.673704 35 1 0 -0.478023 10.458596 4.597165 36 1 0 3.667900 8.390606 6.688353 37 1 0 0.377290 4.763383 9.315539 38 1 0 0.129748 5.472112 11.442462 39 1 0 -0.466013 6.422465 13.634634 40 1 0 1.110216 10.232253 12.419967 41 1 0 1.700104 9.271595 10.204302 42 1 0 5.298542 8.173770 4.816168 43 1 0 5.571027 6.420321 4.982509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112768 0.000000 3 F 5.953471 5.270521 0.000000 4 O 2.826561 4.942016 4.194709 0.000000 5 H 3.703206 5.099359 4.277192 0.977934 0.000000 6 N 7.603246 7.051532 3.896611 4.841599 4.147132 7 N 5.592796 6.024932 3.898257 2.770097 1.967941 8 N 5.644036 6.199914 2.868038 2.964835 2.542757 9 N 2.567434 5.642544 5.405689 4.190625 5.146633 10 N 9.355572 11.768561 12.385587 11.734428 12.703458 11 C 6.842604 6.551412 4.340659 4.042952 3.195918 12 C 6.909477 6.812964 2.884601 4.268631 3.796002 13 C 4.692508 6.144394 2.743049 2.420989 2.510331 14 C 3.351248 4.913490 2.964250 1.379831 1.912844 15 C 3.667891 3.697818 2.425959 2.479665 2.925497 16 C 3.524073 2.337961 3.592671 2.811661 3.146604 17 C 4.618410 1.340128 3.980826 4.138832 4.369248 18 C 5.544364 2.408805 3.569267 5.052490 5.324832 19 C 5.745525 3.563024 2.348516 4.834204 5.081094 20 C 5.089533 4.065813 1.350353 3.788112 4.036909 21 C 2.868366 4.858688 3.287809 2.400765 3.209202 22 C 1.744156 4.999246 4.711382 2.897269 3.853170 23 C 1.714746 5.954382 7.090689 4.492332 5.400893 24 C 2.544337 6.145745 6.715010 4.925365 5.887566 25 C 3.990143 7.181812 7.783825 6.380395 7.346502 26 C 4.704102 8.088057 9.118344 7.340029 8.292387 27 C 6.080045 9.176000 10.173198 8.675129 9.634573 28 C 6.766486 9.453911 10.071078 9.150081 10.118592 29 C 6.301429 8.702614 8.888067 8.409935 9.369521 30 C 4.984773 7.547472 7.664586 7.025166 7.983361 31 C 8.200487 10.720384 11.338254 10.581240 11.550126 32 H 7.355245 6.829640 5.304818 4.624435 3.686680 33 H 7.409140 7.283455 2.645084 4.952331 4.634898 34 H 2.936748 2.589537 4.465345 2.442849 2.777725 35 H 6.137814 2.691804 4.500753 6.010279 6.337973 36 H 3.746802 5.601666 3.115532 3.330551 4.068681 37 H 2.445986 6.533591 8.117852 5.261507 6.111749 38 H 4.425632 8.115849 9.442081 7.187679 8.107194 39 H 6.779939 9.955584 11.187294 9.467581 10.414205 40 H 7.129243 9.169691 9.041854 9.034081 9.976863 41 H 4.917897 7.101983 6.741482 6.579989 7.511053 42 H 5.279825 6.503943 2.253530 3.356069 3.545597 43 H 4.721269 6.969426 3.798878 2.592535 2.714135 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624841 6.143113 0.000000 10 N 15.695939 14.237751 13.665491 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431144 12 C 1.320421 2.198957 1.342420 7.192996 14.599601 13 C 3.609695 2.430551 1.454119 4.890617 12.329521 14 C 4.486903 2.878172 2.439436 3.775236 11.375943 15 C 4.932081 3.737508 3.277563 3.613909 11.001288 16 C 5.572766 4.240834 4.210739 4.032208 11.152850 17 C 6.167283 5.196782 5.145753 4.821201 11.389211 18 C 6.428423 5.860423 5.508002 5.077977 11.242646 19 C 5.632037 5.313731 4.699830 5.040482 11.474511 20 C 4.718758 4.221951 3.484199 4.549813 11.525547 21 C 5.785698 4.342541 3.762044 2.408835 9.953411 22 C 7.089235 5.399676 5.043876 1.299943 8.874827 23 C 9.190050 7.252018 7.174729 2.307193 7.768307 24 C 9.305659 7.567480 7.248438 1.377413 6.864475 25 C 10.635562 8.980046 8.574768 2.458903 5.389582 26 C 11.809489 10.034779 9.735395 3.740012 4.831799 27 C 13.046293 11.337755 10.970955 4.878484 3.509017 28 C 13.225434 11.689848 11.177903 5.072498 2.596077 29 C 12.197640 10.807789 10.191628 4.225050 3.510715 30 C 10.868238 9.433802 8.851379 2.839469 4.834404 31 C 14.588764 13.099154 12.550671 6.477384 1.157680 32 H 2.150120 2.100849 3.128380 8.584420 16.196226 33 H 2.150754 3.226493 2.129907 7.328676 14.507685 34 H 5.889645 4.234803 4.478543 4.133280 11.245704 35 H 7.476202 6.944997 6.585425 5.462192 10.934963 36 H 6.035503 4.889719 4.040665 2.560896 9.709131 37 H 10.047585 8.027827 8.066935 3.350036 7.731947 38 H 11.843725 9.940929 9.778394 4.093736 5.635768 39 H 13.956262 12.175576 11.874104 5.844506 3.486047 40 H 12.523186 11.289858 10.572952 4.860295 3.488925 41 H 10.092464 8.809190 8.125927 2.464091 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119322 43 H 4.148918 2.782561 2.084950 5.094639 12.401769 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065743 3.617667 1.516418 0.000000 15 C 4.669381 4.121853 2.677888 1.554085 0.000000 16 C 5.076650 5.054662 3.893786 2.587352 1.485036 17 C 5.804664 5.750653 4.986980 3.821154 2.457553 18 C 6.367276 5.878468 5.296792 4.361679 2.818461 19 C 5.790365 4.924660 4.472740 3.852774 2.412781 20 C 4.842344 3.857266 3.148129 2.661753 1.475208 21 C 5.490169 4.794195 2.596799 1.472554 1.574313 22 C 6.620571 6.175857 3.877934 2.617415 2.674256 23 C 8.505918 8.401521 6.079230 4.784840 4.870483 24 C 8.805465 8.377700 6.027454 4.829450 4.733789 25 C 10.207313 9.648564 7.302168 6.183552 5.979424 26 C 11.287297 10.867328 8.478190 7.327588 7.201195 27 C 12.581952 12.060353 9.681326 8.578755 8.381063 28 C 12.897486 12.167672 9.859687 8.845016 8.525965 29 C 11.973641 11.100837 8.876579 7.932152 7.531740 30 C 10.607209 9.795989 7.550128 6.561643 6.195913 31 C 14.298457 13.507458 11.221009 10.243214 9.889705 32 H 1.080210 3.134448 4.462126 4.884479 5.443159 33 H 3.150011 1.080287 2.876186 4.058928 4.419187 34 H 5.158959 5.481571 4.171697 2.768379 2.226661 35 H 7.438302 6.928338 6.317248 5.342632 3.791068 36 H 5.962893 4.893758 2.760786 2.185908 2.209894 37 H 9.275909 9.324067 7.023684 5.725012 5.841738 38 H 11.208068 10.977452 8.574718 7.378818 7.371392 39 H 13.433031 12.999594 10.596318 9.473764 9.322417 40 H 12.409224 11.385439 9.264926 8.416929 7.934599 41 H 9.933497 8.985741 6.839109 5.935704 5.484823 42 H 4.143982 2.665994 1.087397 2.175500 2.896547 43 H 3.893549 3.176324 1.093718 2.118319 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726962 4.044959 3.616472 2.649925 22 C 3.095914 4.133876 4.643446 4.573464 3.880565 23 C 4.720572 5.567128 6.300274 6.604464 6.139458 24 C 4.841460 5.576978 5.999959 6.180791 5.785553 25 C 6.105067 6.668343 6.902523 7.107752 6.857861 26 C 7.184227 7.737151 8.085429 8.398146 8.165724 27 C 8.393873 8.844665 9.059933 9.373638 9.231200 28 C 8.669925 9.021870 9.011178 9.236497 9.178269 29 C 7.809799 8.134466 7.976021 8.089102 8.044964 30 C 6.494067 6.916421 6.853545 6.941261 6.801727 31 C 10.038478 10.319847 10.226165 10.455903 10.464156 32 H 5.612706 6.269255 6.959893 6.533131 5.690494 33 H 5.522175 6.127732 6.006424 4.885308 3.868624 34 H 1.082889 2.109502 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160755 3.330644 36 H 3.478941 4.381291 4.359034 3.684832 2.728062 37 H 5.538031 6.326406 7.149664 7.561309 7.141946 38 H 7.236512 7.864416 8.396536 8.771469 8.475816 39 H 9.260508 9.713396 10.000887 10.371302 10.228838 40 H 8.305065 8.541646 8.202117 8.234274 8.265143 41 H 5.936112 6.332338 6.118556 6.072544 5.934851 42 H 4.305813 5.242898 5.254459 4.231882 2.933982 43 H 4.676035 5.872255 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423266 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540165 1.475032 0.000000 26 C 6.097030 4.721654 3.024831 2.507392 1.400824 27 C 7.281676 5.973538 4.407831 3.778585 2.421881 28 C 7.448812 6.305959 5.209429 4.268414 2.793506 29 C 6.486414 5.516681 4.953245 3.764001 2.421446 30 C 5.125063 4.130581 3.771787 2.484877 1.400292 31 C 8.829910 7.726985 6.623694 5.706799 4.231903 32 H 6.320218 7.339353 9.052708 9.475910 10.908690 33 H 4.999403 6.450240 8.783479 8.595311 9.769733 34 H 2.968768 3.076147 4.279151 4.701668 6.052655 35 H 4.842942 5.244591 6.654036 6.264978 6.981870 36 H 1.085542 2.129428 4.483871 3.906919 4.937877 37 H 4.931126 3.482383 1.080023 2.211394 2.944254 38 H 6.291920 4.839891 2.725380 2.734145 2.161374 39 H 8.227240 6.869125 5.071575 4.655328 3.406622 40 H 6.949373 6.155330 5.896407 4.634549 3.406264 41 H 4.466930 3.730120 4.035687 2.673466 2.145541 42 H 2.752523 4.145137 6.480884 6.199316 7.341428 43 H 3.077336 4.102059 6.081184 6.113101 7.381795 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926381 13.249433 13.639024 12.769218 11.391952 33 H 11.047008 12.169963 12.157118 11.016459 9.767280 34 H 6.985976 8.266542 8.714475 7.997195 6.665104 35 H 8.114449 8.972927 8.842809 7.825070 6.828447 36 H 6.256483 7.319957 7.303552 6.217675 4.927903 37 H 2.914795 4.248419 5.283666 5.309341 4.310929 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599601 9.713036 9.737731 8.653326 7.387282 43 H 8.470724 9.682881 9.934983 9.031911 7.721402 31 32 33 34 35 31 C 0.000000 32 H 15.054177 0.000000 33 H 13.448195 4.165531 0.000000 34 H 10.112838 5.561698 6.092763 0.000000 35 H 9.972612 8.003768 6.997621 4.185578 0.000000 36 H 8.622640 6.889620 4.865452 3.979349 5.083141 37 H 6.626398 9.743002 9.761304 4.968420 7.445136 38 H 4.587856 11.772489 11.255789 6.877786 8.490729 39 H 2.672164 14.060651 13.148269 9.052594 9.897794 40 H 2.673248 13.250265 11.202948 8.612452 7.985610 41 H 4.602988 10.766428 8.885885 6.258009 6.131328 42 H 11.045235 5.193493 2.568674 4.792613 6.215874 43 H 11.294521 4.798115 3.534784 4.763700 7.283348 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605882 2.255521 0.000000 39 H 8.319473 4.703009 2.462462 0.000000 40 H 6.541010 6.331129 4.957396 4.298186 0.000000 41 H 4.124350 4.781601 4.293615 4.957498 2.485961 42 H 2.492205 7.489579 8.827409 10.680005 8.921725 43 H 3.227045 6.963870 8.499271 10.550124 9.473407 41 42 43 41 H 0.000000 42 H 6.571603 0.000000 43 H 7.097952 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7048528050 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000091 -0.000062 0.000041 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2862 1853. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2281. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2254 2134. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001652 -0.000000584 0.000000027 2 9 -0.000000638 -0.000002040 0.000000427 3 9 -0.000001765 0.000001374 -0.000000010 4 8 0.000001082 0.000000711 -0.000000278 5 1 0.000001102 0.000000936 -0.000000218 6 7 -0.000001033 0.000002866 -0.000000590 7 7 0.000000736 0.000001925 -0.000000514 8 7 -0.000000308 0.000002403 -0.000000324 9 7 0.000000314 -0.000000294 -0.000000077 10 7 -0.000000198 -0.000002326 0.000000320 11 6 0.000000389 0.000001660 -0.000000262 12 6 -0.000000256 0.000002073 -0.000000097 13 6 -0.000000202 0.000001991 -0.000000388 14 6 0.000000253 0.000001362 -0.000000269 15 6 -0.000000396 -0.000000028 -0.000000048 16 6 -0.000000473 -0.000000478 0.000000082 17 6 -0.000000757 -0.000001100 0.000000239 18 6 -0.000001744 -0.000001199 0.000000474 19 6 -0.000002242 0.000000049 0.000000125 20 6 -0.000001382 0.000000521 0.000000085 21 6 -0.000000115 0.000000493 0.000000173 22 6 0.000000340 0.000000250 -0.000000010 23 6 0.000001489 -0.000000841 -0.000000230 24 6 0.000000951 -0.000000747 0.000000055 25 6 0.000000615 -0.000001000 0.000000203 26 6 0.000001297 -0.000001537 0.000000037 27 6 0.000001062 -0.000001650 0.000000329 28 6 0.000000191 -0.000001907 0.000000103 29 6 -0.000000518 -0.000001161 0.000000374 30 6 -0.000000292 -0.000001066 0.000000113 31 6 -0.000000070 -0.000001832 0.000000594 32 1 0.000000599 0.000001891 -0.000000481 33 1 -0.000001370 0.000002908 -0.000000348 34 1 0.000000510 -0.000000800 0.000000047 35 1 -0.000002128 -0.000001622 0.000000509 36 1 -0.000000541 0.000001089 -0.000000135 37 1 0.000002134 -0.000001375 0.000000037 38 1 0.000001990 -0.000001730 0.000000099 39 1 0.000001576 -0.000002233 0.000000226 40 1 -0.000001139 -0.000001086 0.000000303 41 1 -0.000000712 -0.000000502 0.000000101 42 1 -0.000000625 0.000002278 -0.000000300 43 1 0.000000624 0.000002361 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002908 RMS 0.000001099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000069 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= -2.27D-12 DEPred=-3.56D-11 R= 6.38D-02 Trust test= 6.38D-02 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-5.75027483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59003 0.40997 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 -0.00000 -0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.86562 0.00000 -0.00000 -0.00000 -0.00000 2.86561 R19 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.93680 -0.00000 -0.00000 -0.00000 -0.00000 2.93679 R22 2.78272 0.00000 0.00000 0.00000 0.00000 2.78272 R23 2.80631 0.00000 0.00000 -0.00000 0.00000 2.80631 R24 2.78774 0.00000 0.00000 0.00000 0.00000 2.78774 R25 2.97502 0.00000 0.00000 0.00000 0.00000 2.97502 R26 2.54363 -0.00000 0.00000 -0.00000 -0.00000 2.54363 R27 2.04636 0.00000 0.00000 -0.00000 0.00000 2.04636 R28 2.75239 -0.00000 -0.00000 0.00000 -0.00000 2.75239 R29 2.53602 -0.00000 0.00000 0.00000 0.00000 2.53602 R30 2.05640 -0.00000 -0.00000 0.00000 -0.00000 2.05640 R31 2.51117 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00747 D92 -3.12401 0.00000 0.00000 0.00000 0.00001 -3.12401 D93 3.13493 -0.00000 -0.00000 -0.00000 -0.00000 3.13492 D94 -0.00541 -0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 -0.00000 -0.00000 3.13687 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D99 3.12777 -0.00000 -0.00000 -0.00000 -0.00000 3.12776 D100 -0.00893 -0.00000 -0.00000 -0.00000 -0.00000 -0.00893 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 -0.00000 0.00000 -3.14008 D103 3.13537 -0.00000 -0.00000 -0.00000 -0.00000 3.13537 D104 -0.00335 -0.00000 -0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 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=-1.660103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584605 5.330264 7.265204 2 9 0 -1.125408 7.963704 3.821198 3 9 0 3.877736 9.621047 3.833800 4 8 0 3.100369 5.639143 4.899508 5 1 0 3.273657 5.388920 3.970146 6 7 0 5.295566 7.402821 0.961026 7 7 0 4.412866 6.002090 2.487232 8 7 0 4.967167 7.072482 3.096496 9 7 0 2.037910 7.548859 8.475190 10 7 0 -0.336798 9.378603 15.477748 11 6 0 4.632026 6.248127 1.207809 12 6 0 5.484386 7.896127 2.171194 13 6 0 4.926703 7.188437 4.545419 14 6 0 3.519855 6.944315 5.056013 15 6 0 2.407643 8.020052 4.911257 16 6 0 1.048160 7.531999 4.566375 17 6 0 0.103993 8.391373 4.139971 18 6 0 0.340301 9.823186 4.264328 19 6 0 1.629416 10.191020 4.202189 20 6 0 2.656481 9.360468 4.347695 21 6 0 3.044768 7.597282 6.287412 22 6 0 2.261835 6.935266 7.351262 23 6 0 0.958151 5.544116 8.847032 24 6 0 1.299520 6.773129 9.341383 25 6 0 0.947516 7.316332 10.666805 26 6 0 0.338465 6.517485 11.643128 27 6 0 0.004443 7.043537 12.880784 28 6 0 0.282820 8.386615 13.160066 29 6 0 0.896277 9.193169 12.195941 30 6 0 1.224894 8.657248 10.959758 31 6 0 -0.060410 8.936569 14.444094 32 1 0 4.301021 5.570794 0.434176 33 1 0 5.970565 8.826963 2.424562 34 1 0 0.817710 6.479372 4.673694 35 1 0 -0.478009 10.458607 4.597178 36 1 0 3.667901 8.390599 6.688354 37 1 0 0.377266 4.763392 9.315531 38 1 0 0.129812 5.472093 11.442486 39 1 0 -0.465952 6.422447 13.634658 40 1 0 1.110157 10.232270 12.419943 41 1 0 1.700045 9.271611 10.204277 42 1 0 5.298546 8.173758 4.816172 43 1 0 5.571023 6.420307 4.982508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112765 0.000000 3 F 5.953470 5.270522 0.000000 4 O 2.826564 4.942017 4.194710 0.000000 5 H 3.703208 5.099360 4.277196 0.977934 0.000000 6 N 7.603248 7.051530 3.896613 4.841600 4.147134 7 N 5.592801 6.024937 3.898263 2.770100 1.967945 8 N 5.644039 6.199914 2.868041 2.964835 2.542759 9 N 2.567434 5.642546 5.405685 4.190625 5.146633 10 N 9.355572 11.768560 12.385581 11.734429 12.703459 11 C 6.842608 6.551416 4.340665 4.042955 3.195921 12 C 6.909478 6.812963 2.884602 4.268632 3.796004 13 C 4.692511 6.144395 2.743050 2.420989 2.510332 14 C 3.351250 4.913491 2.964250 1.379832 1.912845 15 C 3.667890 3.697818 2.425958 2.479664 2.925496 16 C 3.524073 2.337960 3.592672 2.811662 3.146603 17 C 4.618407 1.340128 3.980826 4.138833 4.369249 18 C 5.544358 2.408805 3.569267 5.052490 5.324833 19 C 5.745522 3.563025 2.348516 4.834205 5.081096 20 C 5.089532 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858688 3.287807 2.400765 3.209201 22 C 1.744156 4.999246 4.711380 2.897270 3.853170 23 C 1.714746 5.954379 7.090687 4.492334 5.400895 24 C 2.544337 6.145746 6.715006 4.925366 5.887566 25 C 3.990143 7.181813 7.783820 6.380396 7.346502 26 C 4.704102 8.088082 9.118341 7.340027 8.292386 27 C 6.080046 9.176022 10.173194 8.675128 9.634573 28 C 6.766485 9.453911 10.071072 9.150082 10.118593 29 C 6.301428 8.702593 8.888058 8.409937 9.369523 30 C 4.984772 7.547448 7.664578 7.025168 7.983363 31 C 8.200487 10.720383 11.338248 10.581241 11.550126 32 H 7.355251 6.829646 5.304825 4.624439 3.686684 33 H 7.409140 7.283449 2.645080 4.952330 4.634898 34 H 2.936750 2.589537 4.465345 2.442849 2.777722 35 H 6.137805 2.691805 4.500753 6.010277 6.337973 36 H 3.746803 5.601664 3.115527 3.330551 4.068681 37 H 2.445987 6.533585 8.117850 5.261510 6.111752 38 H 4.425632 8.115894 9.442079 7.187675 8.107191 39 H 6.779940 9.955619 11.187291 9.467578 10.414204 40 H 7.129242 9.169654 9.041844 9.034085 9.976865 41 H 4.917896 7.101937 6.741471 6.579993 7.511055 42 H 5.279828 6.503944 2.253531 3.356069 3.545598 43 H 4.721274 6.969426 3.798879 2.592534 2.714135 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624843 6.143113 0.000000 10 N 15.695938 14.237754 13.665491 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431146 12 C 1.320421 2.198957 1.342420 7.192994 14.599599 13 C 3.609695 2.430552 1.454119 4.890617 12.329521 14 C 4.486903 2.878175 2.439436 3.775236 11.375944 15 C 4.932079 3.737510 3.277562 3.613910 11.001288 16 C 5.572762 4.240837 4.210738 4.032211 11.152853 17 C 6.167281 5.196788 5.145753 4.821202 11.389210 18 C 6.428423 5.860429 5.508003 5.077973 11.242638 19 C 5.632038 5.313737 4.699832 5.040478 11.474504 20 C 4.718758 4.221956 3.484200 4.549811 11.525543 21 C 5.785697 4.342544 3.762044 2.408835 9.953410 22 C 7.089235 5.399680 5.043876 1.299943 8.874827 23 C 9.190051 7.252023 7.174731 2.307193 7.768306 24 C 9.305658 7.567483 7.248439 1.377413 6.864475 25 C 10.635561 8.980050 8.574767 2.458903 5.389582 26 C 11.809487 10.034780 9.735390 3.740010 4.831800 27 C 13.046290 11.337756 10.970951 4.878483 3.509017 28 C 13.225432 11.689851 11.177902 5.072498 2.596077 29 C 12.197639 10.807794 10.191632 4.225052 3.510715 30 C 10.868238 9.433807 8.851383 2.839471 4.834405 31 C 14.588763 13.099157 12.550671 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584424 16.196229 33 H 2.150754 3.226493 2.129907 7.328671 14.507680 34 H 5.889640 4.234803 4.478541 4.133288 11.245711 35 H 7.476202 6.945003 6.585426 5.462185 10.934951 36 H 6.035502 4.889721 4.040665 2.560895 9.709130 37 H 10.047588 8.027833 8.066938 3.350035 7.731945 38 H 11.843721 9.940926 9.778384 4.093732 5.635768 39 H 13.956259 12.175576 11.874097 5.844504 3.486047 40 H 12.523187 11.289865 10.572958 4.860297 3.488925 41 H 10.092465 8.809197 8.125935 2.464096 5.654173 42 H 3.931476 3.305228 2.068794 4.940715 12.119322 43 H 4.148919 2.782559 2.084950 5.094639 12.401771 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617666 1.516418 0.000000 15 C 4.669382 4.121851 2.677888 1.554085 0.000000 16 C 5.076651 5.054659 3.893786 2.587352 1.485036 17 C 5.804667 5.750651 4.986981 3.821154 2.457553 18 C 6.367281 5.878468 5.296792 4.361678 2.818460 19 C 5.790370 4.924660 4.472741 3.852774 2.412782 20 C 4.842347 3.857265 3.148130 2.661752 1.475209 21 C 5.490170 4.794194 2.596800 1.472554 1.574314 22 C 6.620573 6.175856 3.877934 2.617416 2.674256 23 C 8.505922 8.401522 6.079232 4.784841 4.870483 24 C 8.805467 8.377699 6.027454 4.829450 4.733790 25 C 10.207315 9.648563 7.302168 6.183552 5.979425 26 C 11.287299 10.867322 8.478182 7.327586 7.201201 27 C 12.581953 12.060348 9.681319 8.578753 8.381068 28 C 12.897487 12.167669 9.859687 8.845016 8.525965 29 C 11.973644 11.100838 8.876585 7.932155 7.531736 30 C 10.607211 9.795991 7.550135 6.561645 6.195908 31 C 14.298459 13.507456 11.221009 10.243215 9.889705 32 H 1.080210 3.134448 4.462126 4.884481 5.443161 33 H 3.150011 1.080287 2.876186 4.058925 4.419182 34 H 5.158957 5.481566 4.171697 2.768380 2.226661 35 H 7.438308 6.928338 6.317247 5.342630 3.791067 36 H 5.962894 4.893757 2.760787 2.185908 2.209893 37 H 9.275915 9.324069 7.023688 5.725014 5.841737 38 H 11.208068 10.977444 8.574703 7.378812 7.371401 39 H 13.433032 12.999587 10.596307 9.473761 9.322425 40 H 12.409227 11.385442 9.264937 8.416933 7.934591 41 H 9.933500 8.985746 6.839124 5.935709 5.484812 42 H 4.143982 2.665994 1.087397 2.175499 2.896548 43 H 3.893548 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726961 4.044956 3.616470 2.649924 22 C 3.095916 4.133875 4.643441 4.573461 3.880563 23 C 4.720572 5.567124 6.300266 6.604458 6.139455 24 C 4.841463 5.576978 5.999953 6.180787 5.785551 25 C 6.105071 6.668343 6.902517 7.107747 6.857858 26 C 7.184243 7.737170 8.085441 8.398153 8.165727 27 C 8.393887 8.844680 9.059943 9.373643 9.231202 28 C 8.669927 9.021869 9.011171 9.236490 9.178265 29 C 7.809791 8.134448 7.975996 8.089083 8.044954 30 C 6.494056 6.916401 6.853517 6.941241 6.801716 31 C 10.038480 10.319846 10.226158 10.455897 10.464152 32 H 5.612708 6.269261 6.959900 6.533138 5.690499 33 H 5.522170 6.127726 6.006419 4.885303 3.868619 34 H 1.082889 2.109502 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381289 4.359029 3.684827 2.728058 37 H 5.538029 6.326401 7.149653 7.561302 7.141942 38 H 7.236538 7.864450 8.396563 8.771486 8.475824 39 H 9.260529 9.713422 10.000907 10.371314 10.228844 40 H 8.305049 8.541616 8.202078 8.234246 8.265128 41 H 5.936089 6.332299 6.118508 6.072509 5.934832 42 H 4.305814 5.242899 5.254460 4.231884 2.933984 43 H 4.676036 5.872255 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097027 4.721653 3.024833 2.507391 1.400824 27 C 7.281673 5.973537 4.407832 3.778585 2.421881 28 C 7.448811 6.305958 5.209428 4.268414 2.793506 29 C 6.486416 5.516682 4.953243 3.764001 2.421446 30 C 5.125065 4.130582 3.771784 2.484877 1.400292 31 C 8.829909 7.726985 6.623694 5.706799 4.231903 32 H 6.320221 7.339356 9.052714 9.475914 10.908694 33 H 4.999400 6.450238 8.783478 8.595307 9.769728 34 H 2.968770 3.076152 4.279156 4.701676 6.052663 35 H 4.842937 5.244584 6.654024 6.264970 6.981861 36 H 1.085542 2.129428 4.483871 3.906917 4.937876 37 H 4.931126 3.482383 1.080023 2.211393 2.944253 38 H 6.291915 4.839887 2.725384 2.734144 2.161374 39 H 8.227236 6.869124 5.071578 4.655328 3.406622 40 H 6.949376 6.155332 5.896404 4.634549 3.406264 41 H 4.466934 3.730122 4.035683 2.673466 2.145541 42 H 2.752524 4.145137 6.480885 6.199315 7.341427 43 H 3.077337 4.102061 6.081187 6.113102 7.381796 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249438 13.639027 12.769221 11.391955 33 H 11.046999 12.169954 12.157113 11.016458 9.767280 34 H 6.985996 8.266560 8.714482 7.997192 6.665099 35 H 8.114462 8.972936 8.842798 7.825037 6.828411 36 H 6.256476 7.319952 7.303550 6.217679 4.927908 37 H 2.914799 4.248421 5.283664 5.309337 4.310924 38 H 1.084729 2.133976 3.386433 3.873186 3.402564 39 H 2.149956 1.084136 2.154960 3.406241 3.874066 40 H 3.872800 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599592 9.713027 9.737730 8.653332 7.387290 43 H 8.470712 9.682871 9.934984 9.031923 7.721416 31 32 33 34 35 31 C 0.000000 32 H 15.054180 0.000000 33 H 13.448190 4.165531 0.000000 34 H 10.112845 5.561698 6.092757 0.000000 35 H 9.972600 8.003776 6.997616 4.185578 0.000000 36 H 8.622639 6.889622 4.865449 3.979351 5.083134 37 H 6.626396 9.743009 9.761304 4.968424 7.445121 38 H 4.587857 11.772494 11.255776 6.877816 8.490760 39 H 2.672164 14.060657 13.148258 9.052618 9.897817 40 H 2.673248 13.250267 11.202950 8.612441 7.985559 41 H 4.602988 10.766430 8.885889 6.257993 6.131268 42 H 11.045234 5.193493 2.568673 4.792613 6.215874 43 H 11.294522 4.798114 3.534786 4.763700 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605871 2.255532 0.000000 39 H 8.319465 4.703013 2.462463 0.000000 40 H 6.541018 6.331123 4.957396 4.298186 0.000000 41 H 4.124361 4.781595 4.293615 4.957498 2.485962 42 H 2.492206 7.489582 8.827392 10.679992 8.921738 43 H 3.227048 6.963876 8.499248 10.550108 9.473427 41 42 43 41 H 0.000000 42 H 6.571619 0.000000 43 H 7.097978 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256890 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7047869839 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000028 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2325 1841. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2962 878. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001591 -0.000000407 -0.000000004 2 9 -0.000000515 -0.000001972 0.000000434 3 9 -0.000001637 0.000001367 -0.000000121 4 8 0.000001041 0.000000752 -0.000000227 5 1 0.000001151 0.000000953 -0.000000276 6 7 -0.000000595 0.000002504 -0.000000314 7 7 0.000000468 0.000001715 -0.000000394 8 7 -0.000000049 0.000002159 -0.000000275 9 7 0.000000235 -0.000000052 -0.000000042 10 7 -0.000000208 -0.000002259 0.000000416 11 6 0.000000314 0.000002121 -0.000000370 12 6 -0.000000742 0.000002551 -0.000000544 13 6 -0.000000026 0.000002020 -0.000000348 14 6 0.000000186 0.000000952 -0.000000173 15 6 -0.000000426 0.000000308 0.000000079 16 6 -0.000000331 -0.000000601 0.000000093 17 6 -0.000000963 -0.000001153 0.000000272 18 6 -0.000001708 -0.000000994 0.000000368 19 6 -0.000002215 -0.000000231 0.000000244 20 6 -0.000001549 0.000000598 0.000000078 21 6 -0.000000035 0.000000627 -0.000000105 22 6 0.000000448 -0.000000006 -0.000000119 23 6 0.000001591 -0.000001008 -0.000000071 24 6 0.000000789 -0.000000875 0.000000017 25 6 0.000000610 -0.000001083 0.000000129 26 6 0.000001158 -0.000001599 0.000000256 27 6 0.000001054 -0.000001614 0.000000242 28 6 0.000000166 -0.000001634 0.000000403 29 6 -0.000000536 -0.000001339 0.000000487 30 6 -0.000000194 -0.000000783 0.000000252 31 6 0.000000049 -0.000002147 0.000000011 32 1 0.000000594 0.000001881 -0.000000363 33 1 -0.000001329 0.000002862 -0.000000335 34 1 0.000000489 -0.000000801 0.000000085 35 1 -0.000002170 -0.000001649 0.000000477 36 1 -0.000000549 0.000001035 -0.000000113 37 1 0.000002209 -0.000001332 0.000000014 38 1 0.000001910 -0.000001659 0.000000052 39 1 0.000001531 -0.000002202 0.000000147 40 1 -0.000001076 -0.000001140 0.000000282 41 1 -0.000000671 -0.000000547 0.000000145 42 1 -0.000000622 0.000002275 -0.000000316 43 1 0.000000561 0.000002406 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002862 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 0.000000370 RMS 0.000000071 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= -9.09D-12 DEPred=-1.66D-11 R= 5.48D-01 Trust test= 5.48D-01 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.20740226D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29143 0.70857 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60750 0.00000 -0.00000 0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 0.00000 -0.00000 2.49523 R9 2.55231 0.00000 -0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 -0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 -0.00000 0.00000 2.18770 R16 2.04130 -0.00000 -0.00000 0.00000 -0.00000 2.04130 R17 2.04145 0.00000 -0.00000 0.00000 0.00000 2.04145 R18 2.86561 0.00000 0.00000 -0.00000 0.00000 2.86561 R19 2.05488 0.00000 -0.00000 0.00000 0.00000 2.05488 R20 2.06683 0.00000 -0.00000 0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 -0.00000 0.00000 2.93679 R22 2.78272 -0.00000 -0.00000 0.00000 0.00000 2.78272 R23 2.80631 0.00000 -0.00000 0.00000 0.00000 2.80631 R24 2.78774 0.00000 -0.00000 0.00000 0.00000 2.78774 R25 2.97502 0.00000 -0.00000 0.00000 -0.00000 2.97502 R26 2.54363 -0.00000 0.00000 -0.00000 0.00000 2.54363 R27 2.04636 0.00000 -0.00000 0.00000 0.00000 2.04636 R28 2.75239 -0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 -0.00000 -0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 0.00000 -0.00000 0.00000 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0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 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=-3.164558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584617 5.330259 7.265208 2 9 0 -1.125412 7.963691 3.821205 3 9 0 3.877727 9.621048 3.833793 4 8 0 3.100375 5.639143 4.899509 5 1 0 3.273663 5.388920 3.970146 6 7 0 5.295565 7.402825 0.961024 7 7 0 4.412867 6.002094 2.487231 8 7 0 4.967167 7.072487 3.096494 9 7 0 2.037912 7.548859 8.475190 10 7 0 -0.336801 9.378608 15.477745 11 6 0 4.632026 6.248131 1.207807 12 6 0 5.484385 7.896132 2.171191 13 6 0 4.926704 7.188443 4.545417 14 6 0 3.519857 6.944316 5.056012 15 6 0 2.407642 8.020050 4.911258 16 6 0 1.048160 7.531993 4.566379 17 6 0 0.103989 8.391364 4.139976 18 6 0 0.340292 9.823178 4.264331 19 6 0 1.629406 10.191015 4.202190 20 6 0 2.656475 9.360467 4.347693 21 6 0 3.044770 7.597282 6.287411 22 6 0 2.261839 6.935265 7.351263 23 6 0 0.958161 5.544112 8.847035 24 6 0 1.299524 6.773127 9.341384 25 6 0 0.947517 7.316332 10.666805 26 6 0 0.338440 6.517493 11.643118 27 6 0 0.004416 7.043547 12.880773 28 6 0 0.282819 8.386617 13.160064 29 6 0 0.896302 9.193163 12.195949 30 6 0 1.224920 8.657241 10.959767 31 6 0 -0.060413 8.936573 14.444091 32 1 0 4.301021 5.570796 0.434176 33 1 0 5.970564 8.826968 2.424559 34 1 0 0.817713 6.479365 4.673699 35 1 0 -0.478019 10.458597 4.597182 36 1 0 3.667901 8.390602 6.688353 37 1 0 0.377282 4.763385 9.315536 38 1 0 0.129764 5.472108 11.442469 39 1 0 -0.466000 6.422463 13.634639 40 1 0 1.110202 10.232258 12.419957 41 1 0 1.700091 9.271598 10.204294 42 1 0 5.298543 8.173766 4.816169 43 1 0 5.571027 6.420316 4.982506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112765 0.000000 3 F 5.953472 5.270521 0.000000 4 O 2.826564 4.942018 4.194710 0.000000 5 H 3.703208 5.099361 4.277194 0.977934 0.000000 6 N 7.603250 7.051535 3.896611 4.841601 4.147134 7 N 5.592801 6.024938 3.898259 2.770099 1.967944 8 N 5.644040 6.199917 2.868040 2.964836 2.542759 9 N 2.567434 5.642541 5.405687 4.190625 5.146634 10 N 9.355572 11.768551 12.385582 11.734430 12.703459 11 C 6.842609 6.551418 4.340661 4.042954 3.195921 12 C 6.909479 6.812968 2.884602 4.268632 3.796004 13 C 4.692510 6.144395 2.743050 2.420989 2.510332 14 C 3.351250 4.913491 2.964251 1.379831 1.912845 15 C 3.667891 3.697818 2.425959 2.479665 2.925496 16 C 3.524074 2.337960 3.592671 2.811662 3.146604 17 C 4.618408 1.340128 3.980826 4.138833 4.369250 18 C 5.544360 2.408805 3.569267 5.052490 5.324834 19 C 5.745522 3.563024 2.348516 4.834205 5.081096 20 C 5.089533 4.065813 1.350353 3.788113 4.036910 21 C 2.868366 4.858687 3.287809 2.400765 3.209201 22 C 1.744156 4.999244 4.711382 2.897270 3.853171 23 C 1.714746 5.954377 7.090689 4.492335 5.400896 24 C 2.544337 6.145740 6.715009 4.925367 5.887567 25 C 3.990143 7.181806 7.783823 6.380397 7.346503 26 C 4.704102 8.088057 9.118342 7.340031 8.292389 27 C 6.080046 9.175998 10.173195 8.675130 9.634575 28 C 6.766486 9.453902 10.071073 9.150083 10.118593 29 C 6.301429 8.702601 8.888061 8.409937 9.369522 30 C 4.984772 7.547458 7.664581 7.025167 7.983362 31 C 8.200487 10.720374 11.338249 10.581242 11.550127 32 H 7.355251 6.829648 5.304820 4.624438 3.686683 33 H 7.409142 7.283456 2.645084 4.952331 4.634899 34 H 2.936751 2.589537 4.465345 2.442849 2.777723 35 H 6.137807 2.691804 4.500753 6.010278 6.337974 36 H 3.746803 5.601664 3.115532 3.330551 4.068681 37 H 2.445987 6.533584 8.117852 5.261510 6.111752 38 H 4.425633 8.115855 9.442080 7.187681 8.107196 39 H 6.779940 9.955586 11.187291 9.467582 10.414207 40 H 7.129243 9.169673 9.041847 9.034082 9.976863 41 H 4.917896 7.101964 6.741476 6.579990 7.511052 42 H 5.279827 6.503943 2.253532 3.356069 3.545598 43 H 4.721273 6.969427 3.798880 2.592535 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624843 6.143114 0.000000 10 N 15.695937 14.237753 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192995 14.599600 13 C 3.609695 2.430552 1.454119 4.890617 12.329521 14 C 4.486903 2.878174 2.439436 3.775237 11.375943 15 C 4.932081 3.737510 3.277563 3.613908 11.001285 16 C 5.572766 4.240837 4.210740 4.032208 11.152848 17 C 6.167285 5.196788 5.145755 4.821198 11.389202 18 C 6.428427 5.860429 5.508005 5.077969 11.242630 19 C 5.632040 5.313736 4.699833 5.040476 11.474498 20 C 4.718759 4.221954 3.484200 4.549811 11.525540 21 C 5.785698 4.342543 3.762044 2.408835 9.953410 22 C 7.089236 5.399679 5.043877 1.299943 8.874827 23 C 9.190052 7.252023 7.174732 2.307193 7.768307 24 C 9.305659 7.567483 7.248439 1.377413 6.864475 25 C 10.635562 8.980049 8.574768 2.458903 5.389582 26 C 11.809490 10.034782 9.735395 3.740012 4.831799 27 C 13.046293 11.337758 10.970955 4.878484 3.509017 28 C 13.225432 11.689850 11.177903 5.072498 2.596077 29 C 12.197638 10.807791 10.191628 4.225051 3.510715 30 C 10.868237 9.433804 8.851379 2.839469 4.834405 31 C 14.588763 13.099156 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196228 33 H 2.150754 3.226493 2.129907 7.328674 14.507681 34 H 5.889643 4.234803 4.478543 4.133284 11.245707 35 H 7.476206 6.945003 6.585428 5.462181 10.934942 36 H 6.035503 4.889720 4.040665 2.560895 9.709130 37 H 10.047588 8.027833 8.066938 3.350035 7.731947 38 H 11.843727 9.940932 9.778394 4.093735 5.635768 39 H 13.956262 12.175580 11.874104 5.844506 3.486046 40 H 12.523183 11.289860 10.572952 4.860295 3.488925 41 H 10.092462 8.809191 8.125927 2.464092 5.654172 42 H 3.931476 3.305228 2.068794 4.940715 12.119321 43 H 4.148919 2.782560 2.084950 5.094640 12.401772 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617668 1.516418 0.000000 15 C 4.669382 4.121853 2.677888 1.554085 0.000000 16 C 5.076652 5.054663 3.893786 2.587352 1.485037 17 C 5.804669 5.750655 4.986981 3.821155 2.457553 18 C 6.367282 5.878472 5.296792 4.361678 2.818460 19 C 5.790370 4.924663 4.472741 3.852774 2.412782 20 C 4.842346 3.857268 3.148130 2.661753 1.475209 21 C 5.490170 4.794195 2.596799 1.472554 1.574314 22 C 6.620573 6.175858 3.877934 2.617416 2.674255 23 C 8.505922 8.401523 6.079232 4.784841 4.870483 24 C 8.805467 8.377701 6.027455 4.829450 4.733789 25 C 10.207315 9.648564 7.302168 6.183552 5.979423 26 C 11.287300 10.867327 8.478190 7.327589 7.201195 27 C 12.581955 12.060353 9.681325 8.578756 8.381063 28 C 12.897487 12.167670 9.859687 8.845016 8.525963 29 C 11.973642 11.100836 8.876580 7.932153 7.531737 30 C 10.607209 9.795988 7.550129 6.561643 6.195910 31 C 14.298459 13.507457 11.221009 10.243215 9.889703 32 H 1.080210 3.134448 4.462126 4.884481 5.443161 33 H 3.150011 1.080287 2.876186 4.058927 4.419186 34 H 5.158959 5.481570 4.171697 2.768380 2.226661 35 H 7.438309 6.928342 6.317247 5.342631 3.791067 36 H 5.962893 4.893758 2.760786 2.185908 2.209894 37 H 9.275914 9.324070 7.023687 5.725014 5.841737 38 H 11.208072 10.977452 8.574716 7.378818 7.371394 39 H 13.433034 12.999593 10.596317 9.473765 9.322418 40 H 12.409224 11.385437 9.264928 8.416929 7.934594 41 H 9.933497 8.985740 6.839111 5.935704 5.484818 42 H 4.143982 2.665994 1.087397 2.175499 2.896547 43 H 3.893549 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726961 4.044956 3.616470 2.649925 22 C 3.095914 4.133873 4.643440 4.573460 3.880564 23 C 4.720570 5.567122 6.300265 6.604457 6.139455 24 C 4.841460 5.576973 5.999950 6.180784 5.785550 25 C 6.105066 6.668337 6.902511 7.107743 6.857857 26 C 7.184230 7.737150 8.085422 8.398141 8.165722 27 C 8.393875 8.844662 9.059924 9.373630 9.231196 28 C 8.669923 9.021862 9.011164 9.236485 9.178263 29 C 7.809794 8.134454 7.976003 8.089087 8.044956 30 C 6.494062 6.916409 6.853527 6.941247 6.801720 31 C 10.038475 10.319838 10.226150 10.455891 10.464150 32 H 5.612709 6.269261 6.959901 6.533137 5.690497 33 H 5.522175 6.127733 6.006426 4.885309 3.868624 34 H 1.082889 2.109502 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330644 36 H 3.478941 4.381290 4.359030 3.684828 2.728060 37 H 5.538029 6.326400 7.149653 7.561302 7.141943 38 H 7.236518 7.864421 8.396535 8.771468 8.475816 39 H 9.260512 9.713396 10.000881 10.371297 10.228835 40 H 8.305058 8.541630 8.202094 8.234256 8.265134 41 H 5.936103 6.332322 6.118533 6.072526 5.934841 42 H 4.305813 5.242898 5.254459 4.231882 2.933982 43 H 4.676036 5.872256 6.281388 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423266 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863794 3.586847 2.540165 1.475032 0.000000 26 C 6.097029 4.721654 3.024832 2.507392 1.400824 27 C 7.281675 5.973538 4.407832 3.778585 2.421881 28 C 7.448811 6.305958 5.209429 4.268414 2.793506 29 C 6.486414 5.516681 4.953244 3.764001 2.421446 30 C 5.125063 4.130581 3.771786 2.484877 1.400292 31 C 8.829909 7.726985 6.623695 5.706799 4.231903 32 H 6.320220 7.339356 9.052713 9.475914 10.908693 33 H 4.999402 6.450240 8.783480 8.595309 9.769730 34 H 2.968770 3.076150 4.279154 4.701672 6.052659 35 H 4.842937 5.244583 6.654023 6.264966 6.981855 36 H 1.085542 2.129428 4.483871 3.906918 4.937876 37 H 4.931126 3.482383 1.080023 2.211394 2.944254 38 H 6.291919 4.839890 2.725382 2.734145 2.161374 39 H 8.227239 6.869125 5.071577 4.655328 3.406622 40 H 6.949372 6.155330 5.896407 4.634549 3.406264 41 H 4.466930 3.730119 4.035686 2.673466 2.145541 42 H 2.752523 4.145137 6.480885 6.199316 7.341428 43 H 3.077336 4.102061 6.081187 6.113102 7.381797 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249437 13.639026 12.769219 11.391954 33 H 11.047006 12.169960 12.157114 11.016455 9.767278 34 H 6.985983 8.266548 8.714478 7.997195 6.665104 35 H 8.114439 8.972914 8.842789 7.825045 6.828423 36 H 6.256480 7.319955 7.303550 6.217675 4.927903 37 H 2.914797 4.248421 5.283666 5.309340 4.310928 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599599 9.713033 9.737730 8.653326 7.387283 43 H 8.470724 9.682881 9.934985 9.031915 7.721406 31 32 33 34 35 31 C 0.000000 32 H 15.054179 0.000000 33 H 13.448192 4.165531 0.000000 34 H 10.112841 5.561699 6.092762 0.000000 35 H 9.972591 8.003777 6.997623 4.185578 0.000000 36 H 8.622638 6.889621 4.865451 3.979351 5.083135 37 H 6.626398 9.743008 9.761305 4.968422 7.445122 38 H 4.587856 11.772495 11.255787 6.877797 8.490726 39 H 2.672164 14.060656 13.148266 9.052602 9.897785 40 H 2.673248 13.250265 11.202944 8.612449 7.985580 41 H 4.602988 10.766428 8.885883 6.258006 6.131299 42 H 11.045233 5.193493 2.568673 4.792613 6.215873 43 H 11.294523 4.798116 3.534784 4.763701 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605879 2.255525 0.000000 39 H 8.319471 4.703011 2.462462 0.000000 40 H 6.541010 6.331128 4.957396 4.298186 0.000000 41 H 4.124351 4.781599 4.293615 4.957498 2.485962 42 H 2.492205 7.489581 8.827406 10.680001 8.921726 43 H 3.227046 6.963875 8.499268 10.550123 9.473412 41 42 43 41 H 0.000000 42 H 6.571604 0.000000 43 H 7.097958 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256890 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7048121359 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000023 -0.000017 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 910. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2101 373. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 910. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2661 607. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001591 -0.000000433 -0.000000148 2 9 -0.000000665 -0.000002028 0.000000389 3 9 -0.000001771 0.000001349 -0.000000038 4 8 0.000001053 0.000000764 -0.000000260 5 1 0.000001123 0.000000910 -0.000000271 6 7 -0.000000594 0.000002606 -0.000000441 7 7 0.000000585 0.000001844 -0.000000339 8 7 -0.000000115 0.000002199 -0.000000390 9 7 0.000000200 -0.000000254 0.000000025 10 7 -0.000000227 -0.000002268 0.000000397 11 6 0.000000238 0.000001945 -0.000000311 12 6 -0.000000722 0.000002450 -0.000000247 13 6 -0.000000053 0.000002018 -0.000000364 14 6 0.000000209 0.000001197 -0.000000181 15 6 -0.000000509 0.000000209 -0.000000107 16 6 -0.000000282 -0.000000549 0.000000125 17 6 -0.000000791 -0.000001181 0.000000351 18 6 -0.000001819 -0.000001149 0.000000322 19 6 -0.000002002 -0.000000031 0.000000200 20 6 -0.000001458 0.000000457 0.000000113 21 6 -0.000000051 0.000000580 -0.000000022 22 6 0.000000488 0.000000067 -0.000000032 23 6 0.000001618 -0.000000883 -0.000000021 24 6 0.000000829 -0.000000684 0.000000061 25 6 0.000000620 -0.000001041 0.000000123 26 6 0.000001315 -0.000001533 0.000000069 27 6 0.000001060 -0.000001787 0.000000263 28 6 0.000000179 -0.000001760 0.000000223 29 6 -0.000000481 -0.000001198 0.000000275 30 6 -0.000000276 -0.000000992 0.000000130 31 6 -0.000000015 -0.000001962 0.000000424 32 1 0.000000600 0.000001886 -0.000000423 33 1 -0.000001359 0.000002854 -0.000000371 34 1 0.000000501 -0.000000755 0.000000070 35 1 -0.000002193 -0.000001596 0.000000535 36 1 -0.000000566 0.000001039 -0.000000134 37 1 0.000002156 -0.000001378 0.000000032 38 1 0.000001959 -0.000001700 0.000000089 39 1 0.000001561 -0.000002230 0.000000228 40 1 -0.000001137 -0.000001078 0.000000304 41 1 -0.000000745 -0.000000536 0.000000164 42 1 -0.000000629 0.000002229 -0.000000321 43 1 0.000000572 0.000002403 -0.000000489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002854 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 0.000000096 RMS 0.000000026 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= 4.55D-13 DEPred=-3.16D-11 R=-1.44D-02 Trust test=-1.44D-02 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-8.92688395D-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: 0.84789 0.15211 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 -0.00000 -0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 -0.00000 -0.00000 -0.00000 -0.00000 2.86561 R19 2.05488 -0.00000 -0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.93679 -0.00000 -0.00000 -0.00000 -0.00000 2.93679 R22 2.78272 -0.00000 -0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 -0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 -0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 0.00000 0.00000 0.00000 0.00000 2.97502 R26 2.54363 -0.00000 -0.00000 -0.00000 -0.00000 2.54363 R27 2.04636 -0.00000 -0.00000 0.00000 0.00000 2.04636 R28 2.75239 -0.00000 -0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 0.00000 0.00000 0.00000 0.00000 2.53602 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51117 0.00000 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0.00000 -0.00131 D109 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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 0.000003 0.000004 YES Predicted change in Energy=-1.371584D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584619 5.330259 7.265208 2 9 0 -1.125411 7.963694 3.821208 3 9 0 3.877730 9.621048 3.833794 4 8 0 3.100375 5.639143 4.899509 5 1 0 3.273661 5.388920 3.970146 6 7 0 5.295562 7.402825 0.961023 7 7 0 4.412864 6.002094 2.487231 8 7 0 4.967166 7.072486 3.096493 9 7 0 2.037913 7.548859 8.475190 10 7 0 -0.336806 9.378608 15.477743 11 6 0 4.632023 6.248131 1.207807 12 6 0 5.484385 7.896131 2.171191 13 6 0 4.926704 7.188442 4.545417 14 6 0 3.519857 6.944316 5.056012 15 6 0 2.407643 8.020050 4.911259 16 6 0 1.048161 7.531994 4.566380 17 6 0 0.103990 8.391366 4.139978 18 6 0 0.340295 9.823180 4.264333 19 6 0 1.629409 10.191016 4.202191 20 6 0 2.656477 9.360467 4.347694 21 6 0 3.044772 7.597282 6.287412 22 6 0 2.261841 6.935265 7.351264 23 6 0 0.958163 5.544112 8.847035 24 6 0 1.299525 6.773127 9.341384 25 6 0 0.947518 7.316332 10.666804 26 6 0 0.338444 6.517492 11.643119 27 6 0 0.004420 7.043546 12.880774 28 6 0 0.282817 8.386617 13.160063 29 6 0 0.896297 9.193165 12.195946 30 6 0 1.224916 8.657243 10.959765 31 6 0 -0.060416 8.936573 14.444090 32 1 0 4.301016 5.570797 0.434175 33 1 0 5.970563 8.826966 2.424558 34 1 0 0.817713 6.479366 4.673700 35 1 0 -0.478016 10.458599 4.597185 36 1 0 3.667904 8.390601 6.688353 37 1 0 0.377283 4.763385 9.315536 38 1 0 0.129773 5.472105 11.442471 39 1 0 -0.465993 6.422461 13.634641 40 1 0 1.110192 10.232261 12.419954 41 1 0 1.700083 9.271600 10.204290 42 1 0 5.298545 8.173764 4.816169 43 1 0 5.571027 6.420313 4.982505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112766 0.000000 3 F 5.953471 5.270521 0.000000 4 O 2.826563 4.942017 4.194710 0.000000 5 H 3.703206 5.099360 4.277195 0.977934 0.000000 6 N 7.603248 7.051534 3.896611 4.841601 4.147134 7 N 5.592799 6.024936 3.898259 2.770099 1.967944 8 N 5.644038 6.199916 2.868040 2.964836 2.542759 9 N 2.567434 5.642540 5.405687 4.190625 5.146633 10 N 9.355572 11.768546 12.385581 11.734429 12.703459 11 C 6.842607 6.551417 4.340661 4.042954 3.195921 12 C 6.909478 6.812967 2.884602 4.268632 3.796004 13 C 4.692509 6.144395 2.743050 2.420989 2.510332 14 C 3.351249 4.913491 2.964251 1.379832 1.912845 15 C 3.667891 3.697818 2.425959 2.479664 2.925496 16 C 3.524074 2.337960 3.592671 2.811662 3.146603 17 C 4.618408 1.340128 3.980826 4.138833 4.369249 18 C 5.544360 2.408805 3.569267 5.052490 5.324833 19 C 5.745523 3.563024 2.348516 4.834205 5.081096 20 C 5.089533 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858687 3.287808 2.400765 3.209201 22 C 1.744156 4.999244 4.711381 2.897270 3.853170 23 C 1.714746 5.954376 7.090688 4.492333 5.400894 24 C 2.544337 6.145739 6.715008 4.925366 5.887566 25 C 3.990143 7.181804 7.783822 6.380396 7.346502 26 C 4.704102 8.088057 9.118342 7.340029 8.292387 27 C 6.080046 9.175997 10.173194 8.675129 9.634574 28 C 6.766486 9.453898 10.071073 9.150082 10.118592 29 C 6.301429 8.702594 8.888060 8.409936 9.369521 30 C 4.984772 7.547452 7.664580 7.025167 7.983361 31 C 8.200487 10.720370 11.338248 10.581241 11.550126 32 H 7.355249 6.829646 5.304820 4.624438 3.686683 33 H 7.409140 7.283455 2.645083 4.952331 4.634899 34 H 2.936751 2.589537 4.465345 2.442849 2.777722 35 H 6.137807 2.691804 4.500753 6.010277 6.337973 36 H 3.746803 5.601664 3.115531 3.330551 4.068681 37 H 2.445987 6.533583 8.117851 5.261509 6.111750 38 H 4.425633 8.115858 9.442080 7.187679 8.107194 39 H 6.779940 9.955586 11.187291 9.467581 10.414205 40 H 7.129243 9.169665 9.041846 9.034082 9.976863 41 H 4.917896 7.101956 6.741474 6.579990 7.511052 42 H 5.279826 6.503944 2.253532 3.356069 3.545598 43 H 4.721271 6.969427 3.798880 2.592535 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624842 6.143113 0.000000 10 N 15.695937 14.237753 13.665492 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431144 12 C 1.320421 2.198957 1.342420 7.192995 14.599600 13 C 3.609695 2.430552 1.454119 4.890617 12.329522 14 C 4.486903 2.878173 2.439436 3.775236 11.375944 15 C 4.932079 3.737509 3.277562 3.613908 11.001285 16 C 5.572765 4.240835 4.210739 4.032207 11.152845 17 C 6.167284 5.196786 5.145754 4.821197 11.389199 18 C 6.428425 5.860428 5.508004 5.077968 11.242627 19 C 5.632039 5.313735 4.699832 5.040475 11.474497 20 C 4.718758 4.221953 3.484200 4.549810 11.525539 21 C 5.785697 4.342543 3.762044 2.408835 9.953410 22 C 7.089235 5.399678 5.043876 1.299943 8.874827 23 C 9.190050 7.252021 7.174731 2.307193 7.768307 24 C 9.305658 7.567482 7.248439 1.377413 6.864475 25 C 10.635561 8.980048 8.574768 2.458903 5.389582 26 C 11.809488 10.034781 9.735394 3.740011 4.831799 27 C 13.046292 11.337757 10.970954 4.878483 3.509017 28 C 13.225432 11.689850 11.177903 5.072498 2.596077 29 C 12.197638 10.807791 10.191629 4.225051 3.510715 30 C 10.868236 9.433804 8.851380 2.839470 4.834405 31 C 14.588762 13.099156 12.550672 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196227 33 H 2.150754 3.226493 2.129907 7.328673 14.507682 34 H 5.889642 4.234802 4.478542 4.133284 11.245704 35 H 7.476204 6.945002 6.585427 5.462180 10.934938 36 H 6.035502 4.889720 4.040664 2.560896 9.709131 37 H 10.047587 8.027831 8.066937 3.350035 7.731946 38 H 11.843725 9.940930 9.778392 4.093734 5.635768 39 H 13.956261 12.175578 11.874102 5.844506 3.486046 40 H 12.523184 11.289860 10.572953 4.860295 3.488925 41 H 10.092462 8.809192 8.125929 2.464093 5.654173 42 H 3.931476 3.305228 2.068794 4.940716 12.119323 43 H 4.148919 2.782560 2.084950 5.094640 12.401775 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617667 1.516418 0.000000 15 C 4.669381 4.121852 2.677888 1.554085 0.000000 16 C 5.076651 5.054662 3.893786 2.587352 1.485036 17 C 5.804667 5.750655 4.986981 3.821154 2.457553 18 C 6.367280 5.878471 5.296792 4.361678 2.818460 19 C 5.790369 4.924662 4.472741 3.852774 2.412782 20 C 4.842346 3.857267 3.148130 2.661753 1.475209 21 C 5.490169 4.794194 2.596799 1.472554 1.574314 22 C 6.620572 6.175857 3.877934 2.617416 2.674255 23 C 8.505921 8.401522 6.079232 4.784840 4.870482 24 C 8.805466 8.377700 6.027455 4.829450 4.733788 25 C 10.207314 9.648564 7.302169 6.183552 5.979422 26 C 11.287299 10.867326 8.478189 7.327588 7.201195 27 C 12.581953 12.060352 9.681325 8.578755 8.381063 28 C 12.897486 12.167670 9.859688 8.845016 8.525962 29 C 11.973641 11.100837 8.876582 7.932153 7.531736 30 C 10.607209 9.795989 7.550131 6.561643 6.195909 31 C 14.298458 13.507457 11.221010 10.243215 9.889702 32 H 1.080210 3.134448 4.462126 4.884480 5.443159 33 H 3.150011 1.080287 2.876186 4.058927 4.419185 34 H 5.158958 5.481569 4.171697 2.768380 2.226661 35 H 7.438308 6.928341 6.317247 5.342630 3.791067 36 H 5.962893 4.893757 2.760787 2.185908 2.209894 37 H 9.275913 9.324069 7.023687 5.725013 5.841737 38 H 11.208070 10.977450 8.574714 7.378817 7.371394 39 H 13.433032 12.999592 10.596316 9.473764 9.322418 40 H 12.409223 11.385439 9.264931 8.416929 7.934592 41 H 9.933496 8.985741 6.839114 5.935705 5.484816 42 H 4.143982 2.665994 1.087397 2.175499 2.896547 43 H 3.893548 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726961 4.044956 3.616470 2.649924 22 C 3.095914 4.133873 4.643440 4.573461 3.880563 23 C 4.720570 5.567122 6.300265 6.604458 6.139455 24 C 4.841459 5.576972 5.999949 6.180784 5.785549 25 C 6.105065 6.668335 6.902510 7.107743 6.857856 26 C 7.184229 7.737150 8.085423 8.398141 8.165722 27 C 8.393874 8.844662 9.059924 9.373631 9.231196 28 C 8.669921 9.021859 9.011161 9.236484 9.178262 29 C 7.809791 8.134449 7.975998 8.089084 8.044954 30 C 6.494058 6.916404 6.853522 6.941244 6.801718 31 C 10.038473 10.319835 10.226147 10.455890 10.464149 32 H 5.612707 6.269260 6.959899 6.533135 5.690496 33 H 5.522174 6.127732 6.006425 4.885308 3.868623 34 H 1.082889 2.109502 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381289 4.359029 3.684828 2.728060 37 H 5.538028 6.326399 7.149653 7.561302 7.141942 38 H 7.236519 7.864423 8.396537 8.771470 8.475816 39 H 9.260512 9.713397 10.000883 10.371298 10.228836 40 H 8.305053 8.541624 8.202087 8.234252 8.265131 41 H 5.936099 6.332315 6.118526 6.072521 5.934838 42 H 4.305814 5.242899 5.254459 4.231883 2.933983 43 H 4.676036 5.872256 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097029 4.721654 3.024832 2.507392 1.400824 27 C 7.281675 5.973538 4.407832 3.778585 2.421881 28 C 7.448811 6.305958 5.209429 4.268414 2.793506 29 C 6.486414 5.516681 4.953244 3.764001 2.421446 30 C 5.125063 4.130581 3.771786 2.484877 1.400292 31 C 8.829909 7.726985 6.623694 5.706799 4.231903 32 H 6.320220 7.339355 9.052712 9.475912 10.908692 33 H 4.999402 6.450239 8.783479 8.595309 9.769730 34 H 2.968770 3.076150 4.279153 4.701671 6.052657 35 H 4.842937 5.244583 6.654023 6.264964 6.981853 36 H 1.085542 2.129428 4.483871 3.906918 4.937877 37 H 4.931126 3.482383 1.080023 2.211394 2.944254 38 H 6.291918 4.839890 2.725382 2.734145 2.161374 39 H 8.227238 6.869125 5.071577 4.655328 3.406622 40 H 6.949373 6.155331 5.896406 4.634549 3.406264 41 H 4.466930 3.730120 4.035685 2.673466 2.145541 42 H 2.752523 4.145137 6.480885 6.199316 7.341428 43 H 3.077337 4.102061 6.081187 6.113103 7.381798 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926384 13.249436 13.639025 12.769218 11.391953 33 H 11.047005 12.169959 12.157115 11.016457 9.767279 34 H 6.985983 8.266547 8.714476 7.997191 6.665101 35 H 8.114439 8.972914 8.842786 7.825039 6.828417 36 H 6.256480 7.319955 7.303551 6.217676 4.927905 37 H 2.914797 4.248421 5.283666 5.309340 4.310927 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599599 9.713033 9.737731 8.653328 7.387285 43 H 8.470723 9.682881 9.934987 9.031918 7.721410 31 32 33 34 35 31 C 0.000000 32 H 15.054178 0.000000 33 H 13.448192 4.165531 0.000000 34 H 10.112838 5.561697 6.092761 0.000000 35 H 9.972587 8.003775 6.997622 4.185578 0.000000 36 H 8.622639 6.889621 4.865450 3.979351 5.083134 37 H 6.626397 9.743007 9.761304 4.968421 7.445121 38 H 4.587856 11.772493 11.255785 6.877798 8.490729 39 H 2.672164 14.060655 13.148265 9.052602 9.897786 40 H 2.673248 13.250264 11.202946 8.612445 7.985571 41 H 4.602988 10.766427 8.885884 6.258001 6.131290 42 H 11.045235 5.193493 2.568673 4.792613 6.215873 43 H 11.294525 4.798115 3.534784 4.763700 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605878 2.255526 0.000000 39 H 8.319470 4.703011 2.462462 0.000000 40 H 6.541013 6.331127 4.957396 4.298185 0.000000 41 H 4.124353 4.781599 4.293615 4.957498 2.485962 42 H 2.492205 7.489580 8.827404 10.680001 8.921730 43 H 3.227047 6.963874 8.499265 10.550122 9.473417 41 42 43 41 H 0.000000 42 H 6.571608 0.000000 43 H 7.097963 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049844803 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000001 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3449 2670. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1872 5. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001572 -0.000000443 -0.000000134 2 9 -0.000000701 -0.000002015 0.000000375 3 9 -0.000001812 0.000001350 -0.000000013 4 8 0.000001083 0.000000777 -0.000000244 5 1 0.000001147 0.000000936 -0.000000274 6 7 -0.000000551 0.000002556 -0.000000453 7 7 0.000000630 0.000001942 -0.000000336 8 7 -0.000000083 0.000002156 -0.000000466 9 7 0.000000149 -0.000000296 0.000000015 10 7 -0.000000184 -0.000002248 0.000000442 11 6 0.000000196 0.000001903 -0.000000379 12 6 -0.000000787 0.000002509 -0.000000135 13 6 -0.000000026 0.000002011 -0.000000389 14 6 0.000000212 0.000001151 -0.000000207 15 6 -0.000000588 0.000000312 -0.000000087 16 6 -0.000000187 -0.000000560 0.000000157 17 6 -0.000000738 -0.000001268 0.000000335 18 6 -0.000001872 -0.000001060 0.000000357 19 6 -0.000001949 -0.000000136 0.000000226 20 6 -0.000001418 0.000000409 0.000000062 21 6 -0.000000054 0.000000611 -0.000000054 22 6 0.000000491 0.000000113 -0.000000022 23 6 0.000001572 -0.000000912 0.000000052 24 6 0.000000886 -0.000000625 0.000000076 25 6 0.000000627 -0.000001064 0.000000096 26 6 0.000001260 -0.000001513 0.000000087 27 6 0.000001035 -0.000001850 0.000000216 28 6 0.000000193 -0.000001673 0.000000294 29 6 -0.000000432 -0.000001226 0.000000241 30 6 -0.000000239 -0.000000966 0.000000177 31 6 -0.000000049 -0.000002028 0.000000297 32 1 0.000000613 0.000001871 -0.000000418 33 1 -0.000001356 0.000002847 -0.000000388 34 1 0.000000488 -0.000000710 0.000000072 35 1 -0.000002222 -0.000001576 0.000000510 36 1 -0.000000580 0.000000998 -0.000000136 37 1 0.000002154 -0.000001389 0.000000024 38 1 0.000001921 -0.000001678 0.000000090 39 1 0.000001539 -0.000002226 0.000000220 40 1 -0.000001113 -0.000001086 0.000000312 41 1 -0.000000741 -0.000000547 0.000000199 42 1 -0.000000639 0.000002210 -0.000000326 43 1 0.000000550 0.000002436 -0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002847 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 0.000000146 RMS 0.000000041 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= -1.23D-11 DEPred=-1.37D-12 R= 8.95D+00 Trust test= 8.95D+00 RLast= 9.86D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.13445977D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441036D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 -0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00597 D96 3.13687 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D99 3.12777 -0.00000 0.00000 0.00001 0.00001 3.12777 D100 -0.00893 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13537 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.687528D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584629 5.330259 7.265211 2 9 0 -1.125420 7.963663 3.821206 3 9 0 3.877707 9.621051 3.833776 4 8 0 3.100385 5.639147 4.899512 5 1 0 3.273678 5.388922 3.970151 6 7 0 5.295570 7.402824 0.961024 7 7 0 4.412878 6.002096 2.487239 8 7 0 4.967171 7.072496 3.096496 9 7 0 2.037908 7.548865 8.475189 10 7 0 -0.336787 9.378604 15.477751 11 6 0 4.632038 6.248127 1.207814 12 6 0 5.484383 7.896140 2.171189 13 6 0 4.926702 7.188460 4.545418 14 6 0 3.519857 6.944324 5.056012 15 6 0 2.407634 8.020051 4.911256 16 6 0 1.048155 7.531982 4.566380 17 6 0 0.103978 8.391345 4.139974 18 6 0 0.340272 9.823162 4.264321 19 6 0 1.629383 10.191005 4.202178 20 6 0 2.656458 9.360465 4.347683 21 6 0 3.044766 7.597290 6.287409 22 6 0 2.261840 6.935270 7.351263 23 6 0 0.958173 5.544110 8.847038 24 6 0 1.299526 6.773129 9.341384 25 6 0 0.947518 7.316333 10.666805 26 6 0 0.338388 6.517510 11.643098 27 6 0 0.004368 7.043562 12.880754 28 6 0 0.282826 8.386616 13.160068 29 6 0 0.896360 9.193148 12.195972 30 6 0 1.224974 8.657227 10.959789 31 6 0 -0.060403 8.936570 14.444096 32 1 0 4.301040 5.570785 0.434185 33 1 0 5.970555 8.826980 2.424552 34 1 0 0.817715 6.479354 4.673705 35 1 0 -0.478044 10.458577 4.597167 36 1 0 3.667893 8.390613 6.688350 37 1 0 0.377304 4.763377 9.315542 38 1 0 0.129664 5.472137 11.442431 39 1 0 -0.466090 6.422490 13.634604 40 1 0 1.110301 10.232230 12.419998 41 1 0 1.700183 9.271572 10.204331 42 1 0 5.298532 8.173788 4.816165 43 1 0 5.571031 6.420342 4.982514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112763 0.000000 3 F 5.953473 5.270518 0.000000 4 O 2.826563 4.942018 4.194708 0.000000 5 H 3.703208 5.099366 4.277191 0.977934 0.000000 6 N 7.603248 7.051545 3.896610 4.841599 4.147131 7 N 5.592797 6.024944 3.898257 2.770097 1.967941 8 N 5.644038 6.199923 2.868039 2.964835 2.542757 9 N 2.567434 5.642540 5.405695 4.190625 5.146634 10 N 9.355573 11.768562 12.385592 11.734429 12.703459 11 C 6.842605 6.551428 4.340658 4.042952 3.195917 12 C 6.909478 6.812973 2.884601 4.268631 3.796001 13 C 4.692509 6.144396 2.743050 2.420989 2.510331 14 C 3.351249 4.913491 2.964252 1.379831 1.912844 15 C 3.667890 3.697818 2.425959 2.479665 2.925500 16 C 3.524071 2.337961 3.592670 2.811663 3.146609 17 C 4.618406 1.340128 3.980824 4.138833 4.369254 18 C 5.544362 2.408805 3.569267 5.052492 5.324838 19 C 5.745522 3.563023 2.348515 4.834204 5.081097 20 C 5.089533 4.065813 1.350353 3.788112 4.036911 21 C 2.868366 4.858687 3.287813 2.400765 3.209202 22 C 1.744156 4.999242 4.711386 2.897270 3.853171 23 C 1.714746 5.954375 7.090692 4.492333 5.400895 24 C 2.544337 6.145739 6.715015 4.925366 5.887567 25 C 3.990143 7.181806 7.783831 6.380396 7.346503 26 C 4.704102 8.088022 9.118348 7.340034 8.292391 27 C 6.080046 9.175970 10.173201 8.675132 9.634577 28 C 6.766487 9.453909 10.071084 9.150082 10.118594 29 C 6.301431 8.702640 8.888074 8.409933 9.369520 30 C 4.984774 7.547500 7.664595 7.025163 7.983360 31 C 8.200488 10.720383 11.338259 10.581241 11.550127 32 H 7.355246 6.829658 5.304817 4.624434 3.686679 33 H 7.409142 7.283462 2.645085 4.952331 4.634897 34 H 2.936746 2.589537 4.465343 2.442850 2.777730 35 H 6.137811 2.691804 4.500753 6.010280 6.337979 36 H 3.746802 5.601665 3.115540 3.330551 4.068681 37 H 2.445986 6.533585 8.117855 5.261507 6.111750 38 H 4.425632 8.115788 9.442084 7.187688 8.107201 39 H 6.779939 9.955537 11.187296 9.467586 10.414210 40 H 7.129245 9.169737 9.041863 9.034077 9.976860 41 H 4.917899 7.102039 6.741493 6.579983 7.511049 42 H 5.279826 6.503941 2.253531 3.356070 3.545597 43 H 4.721270 6.969428 3.798880 2.592537 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191237 6.624842 6.143114 0.000000 10 N 15.695939 14.237750 13.665489 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192997 14.599599 13 C 3.609695 2.430551 1.454119 4.890616 12.329515 14 C 4.486904 2.878173 2.439437 3.775237 11.375942 15 C 4.932085 3.737513 3.277566 3.613908 11.001288 16 C 5.572773 4.240842 4.210745 4.032206 11.152851 17 C 6.167294 5.196794 5.145761 4.821197 11.389211 18 C 6.428436 5.860434 5.508010 5.077973 11.242645 19 C 5.632047 5.313739 4.699836 5.040479 11.474510 20 C 4.718763 4.221956 3.484203 4.549814 11.525548 21 C 5.785699 4.342542 3.762045 2.408835 9.953409 22 C 7.089237 5.399677 5.043877 1.299943 8.874826 23 C 9.190051 7.252019 7.174731 2.307193 7.768309 24 C 9.305660 7.567481 7.248439 1.377413 6.864475 25 C 10.635564 8.980047 8.574768 2.458903 5.389583 26 C 11.809493 10.034784 9.735402 3.740015 4.831799 27 C 13.046296 11.337759 10.970960 4.878486 3.509017 28 C 13.225434 11.689848 11.177902 5.072498 2.596077 29 C 12.197638 10.807785 10.191621 4.225048 3.510714 30 C 10.868237 9.433799 8.851372 2.839466 4.834404 31 C 14.588764 13.099154 12.550670 6.477383 1.157681 32 H 2.150120 2.100849 3.128380 8.584422 16.196227 33 H 2.150753 3.226493 2.129907 7.328677 14.507682 34 H 5.889650 4.234809 4.478548 4.133280 11.245707 35 H 7.476214 6.945009 6.585433 5.462187 10.934962 36 H 6.035505 4.889719 4.040665 2.560896 9.709128 37 H 10.047586 8.027828 8.066935 3.350035 7.731951 38 H 11.843733 9.940938 9.778408 4.093741 5.635767 39 H 13.956267 12.175583 11.874112 5.844509 3.486047 40 H 12.523182 11.289852 10.572940 4.860290 3.488925 41 H 10.092460 8.809183 8.125914 2.464085 5.654172 42 H 3.931476 3.305227 2.068794 4.940714 12.119316 43 H 4.148919 2.782561 2.084950 5.094635 12.401759 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617668 1.516418 0.000000 15 C 4.669387 4.121857 2.677888 1.554085 0.000000 16 C 5.076659 5.054668 3.893787 2.587352 1.485036 17 C 5.804677 5.750661 4.986982 3.821154 2.457553 18 C 6.367290 5.878478 5.296793 4.361679 2.818461 19 C 5.790375 4.924667 4.472740 3.852773 2.412781 20 C 4.842350 3.857270 3.148129 2.661753 1.475208 21 C 5.490170 4.794196 2.596798 1.472554 1.574313 22 C 6.620572 6.175858 3.877933 2.617416 2.674255 23 C 8.505920 8.401522 6.079231 4.784840 4.870482 24 C 8.805466 8.377701 6.027454 4.829450 4.733789 25 C 10.207315 9.648565 7.302166 6.183552 5.979424 26 C 11.287301 10.867334 8.478199 7.327593 7.201188 27 C 12.581955 12.060358 9.681332 8.578758 8.381058 28 C 12.897487 12.167671 9.859683 8.845015 8.525965 29 C 11.973641 11.100832 8.876565 7.932148 7.531747 30 C 10.607208 9.795984 7.550114 6.561639 6.195921 31 C 14.298458 13.507457 11.221004 10.243214 9.889705 32 H 1.080210 3.134448 4.462126 4.884479 5.443165 33 H 3.150011 1.080287 2.876186 4.058929 4.419189 34 H 5.158966 5.481575 4.171698 2.768379 2.226661 35 H 7.438317 6.928347 6.317248 5.342633 3.791069 36 H 5.962894 4.893759 2.760784 2.185908 2.209894 37 H 9.275910 9.324068 7.023684 5.725012 5.841738 38 H 11.208074 10.977465 8.574738 7.378827 7.371381 39 H 13.433035 12.999602 10.596330 9.473770 9.322408 40 H 12.409222 11.385429 9.264905 8.416922 7.934609 41 H 9.933495 8.985731 6.839085 5.935696 5.484838 42 H 4.143982 2.665994 1.087397 2.175499 2.896544 43 H 3.893550 3.176324 1.093718 2.118319 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416991 1.456502 0.000000 19 C 2.746065 2.359981 1.342006 0.000000 20 C 2.444957 2.738155 2.363421 1.328853 0.000000 21 C 2.636790 3.726960 4.044958 3.616470 2.649926 22 C 3.095912 4.133872 4.643442 4.573461 3.880566 23 C 4.720568 5.567121 6.300268 6.604459 6.139457 24 C 4.841458 5.576973 5.999954 6.180787 5.785553 25 C 6.105065 6.668338 6.902518 7.107748 6.857861 26 C 7.184210 7.737123 8.085400 8.398127 8.165717 27 C 8.393859 8.844641 9.059908 9.373621 9.231193 28 C 8.669925 9.021868 9.011175 9.236495 9.178270 29 C 7.809814 8.134486 7.976042 8.089116 8.044973 30 C 6.494083 6.916444 6.853568 6.941277 6.801738 31 C 10.038478 10.319846 10.226163 10.455902 10.464157 32 H 5.612716 6.269271 6.959909 6.533142 5.690500 33 H 5.522180 6.127739 6.006432 4.885314 3.868627 34 H 1.082889 2.109502 3.402441 3.828511 3.433376 35 H 3.300786 2.195729 1.088200 2.160755 3.330645 36 H 3.478941 4.381291 4.359034 3.684832 2.728064 37 H 5.538028 6.326402 7.149660 7.561306 7.141946 38 H 7.236482 7.864370 8.396490 8.771439 8.475803 39 H 9.260486 9.713360 10.000850 10.371277 10.228827 40 H 8.305090 8.541682 8.202155 8.234301 8.265158 41 H 5.936145 6.332385 6.118606 6.072579 5.934871 42 H 4.305811 5.242896 5.254457 4.231879 2.933979 43 H 4.676037 5.872256 6.281388 5.510301 4.188326 21 22 23 24 25 21 C 0.000000 22 C 1.477508 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475032 0.000000 26 C 6.097033 4.721656 3.024830 2.507392 1.400824 27 C 7.281678 5.973540 4.407830 3.778585 2.421881 28 C 7.448811 6.305959 5.209430 4.268415 2.793507 29 C 6.486411 5.516679 4.953247 3.764001 2.421446 30 C 5.125060 4.130579 3.771789 2.484877 1.400292 31 C 8.829909 7.726985 6.623696 5.706799 4.231903 32 H 6.320220 7.339354 9.052710 9.475912 10.908692 33 H 4.999404 6.450242 8.783481 8.595312 9.769733 34 H 2.968767 3.076146 4.279149 4.701667 6.052655 35 H 4.842940 5.244588 6.654029 6.264972 6.981864 36 H 1.085542 2.129428 4.483871 3.906918 4.937876 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291927 4.839895 2.725376 2.734146 2.161375 39 H 8.227243 6.869127 5.071574 4.655328 3.406622 40 H 6.949367 6.155327 5.896410 4.634549 3.406265 41 H 4.466923 3.730116 4.035691 2.673466 2.145541 42 H 2.752521 4.145136 6.480884 6.199315 7.341426 43 H 3.077333 4.102057 6.081183 6.113098 7.381791 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438396 2.456682 3.724329 32 H 11.926383 13.249435 13.639026 12.769220 11.391955 33 H 11.047016 12.169968 12.157117 11.016451 9.767273 34 H 6.985961 8.266530 8.714477 7.997210 6.665121 35 H 8.114414 8.972896 8.842806 7.825097 6.828476 36 H 6.256489 7.319962 7.303549 6.217666 4.927893 37 H 2.914792 4.248418 5.283670 5.309347 4.310935 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149166 1.083494 42 H 8.599611 9.713042 9.737727 8.653310 7.387266 43 H 8.470737 9.682889 9.934976 9.031887 7.721378 31 32 33 34 35 31 C 0.000000 32 H 15.054178 0.000000 33 H 13.448193 4.165531 0.000000 34 H 10.112841 5.561706 6.092766 0.000000 35 H 9.972609 8.003785 6.997628 4.185579 0.000000 36 H 8.622637 6.889621 4.865454 3.979349 5.083140 37 H 6.626401 9.743003 9.761305 4.968419 7.445131 38 H 4.587855 11.772492 11.255804 6.877758 8.490673 39 H 2.672164 14.060653 13.148278 9.052574 9.897747 40 H 2.673248 13.250267 11.202934 8.612476 7.985659 41 H 4.602988 10.766431 8.885871 6.258040 6.131390 42 H 11.045229 5.193493 2.568674 4.792612 6.215871 43 H 11.294512 4.798116 3.534784 4.763702 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605896 2.255509 0.000000 39 H 8.319481 4.703005 2.462461 0.000000 40 H 6.540995 6.331136 4.957396 4.298186 0.000000 41 H 4.124330 4.781608 4.293615 4.957497 2.485961 42 H 2.492202 7.489578 8.827430 10.680017 8.921700 43 H 3.227039 6.963869 8.499300 10.550142 9.473372 41 42 43 41 H 0.000000 42 H 6.571574 0.000000 43 H 7.097912 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256887 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7046197549 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000036 -0.000029 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3185. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 2230 2146. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3185. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2595 587. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001532 -0.000000447 0.000000040 2 9 -0.000000580 -0.000002071 0.000000449 3 9 -0.000001736 0.000001337 0.000000007 4 8 0.000001033 0.000000623 -0.000000239 5 1 0.000001080 0.000000926 -0.000000312 6 7 -0.000000939 0.000002688 -0.000000546 7 7 0.000000699 0.000001786 -0.000000538 8 7 -0.000000478 0.000002318 -0.000000221 9 7 0.000000426 -0.000000191 -0.000000137 10 7 -0.000000241 -0.000002363 0.000000202 11 6 0.000000366 0.000001862 -0.000000227 12 6 -0.000000267 0.000002172 -0.000000291 13 6 -0.000000123 0.000001958 -0.000000303 14 6 0.000000363 0.000001494 -0.000000227 15 6 -0.000000441 -0.000000205 -0.000000070 16 6 -0.000000552 -0.000000509 0.000000033 17 6 -0.000000846 -0.000000864 0.000000202 18 6 -0.000001724 -0.000001481 0.000000454 19 6 -0.000002320 0.000000232 0.000000055 20 6 -0.000001274 0.000000605 0.000000115 21 6 -0.000000190 0.000000509 0.000000305 22 6 0.000000500 0.000000140 -0.000000070 23 6 0.000001651 -0.000000920 -0.000000206 24 6 0.000000735 -0.000000929 -0.000000027 25 6 0.000000594 -0.000000997 0.000000259 26 6 0.000001310 -0.000001578 0.000000098 27 6 0.000001098 -0.000001571 0.000000331 28 6 0.000000159 -0.000001988 0.000000002 29 6 -0.000000562 -0.000001167 0.000000474 30 6 -0.000000290 -0.000000992 0.000000103 31 6 0.000000004 -0.000001765 0.000000770 32 1 0.000000611 0.000001928 -0.000000466 33 1 -0.000001385 0.000002960 -0.000000342 34 1 0.000000526 -0.000000854 0.000000066 35 1 -0.000002086 -0.000001598 0.000000550 36 1 -0.000000540 0.000001162 -0.000000171 37 1 0.000002142 -0.000001347 0.000000030 38 1 0.000001984 -0.000001736 0.000000079 39 1 0.000001570 -0.000002233 0.000000218 40 1 -0.000001148 -0.000001078 0.000000291 41 1 -0.000000701 -0.000000478 0.000000059 42 1 -0.000000601 0.000002332 -0.000000304 43 1 0.000000641 0.000002327 -0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002960 RMS 0.000001102 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 0.000000077 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= 1.27D-11 DEPred=-1.69D-11 R=-7.55D-01 Trust test=-7.55D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-7.77820129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39532 0.60468 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001999 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 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D109 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 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=-2.355164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584619 5.330261 7.265208 2 9 0 -1.125415 7.963680 3.821204 3 9 0 3.877719 9.621050 3.833787 4 8 0 3.100379 5.639145 4.899510 5 1 0 3.273669 5.388920 3.970149 6 7 0 5.295567 7.402824 0.961024 7 7 0 4.412875 6.002093 2.487235 8 7 0 4.967169 7.072490 3.096495 9 7 0 2.037910 7.548861 8.475189 10 7 0 -0.336793 9.378606 15.477748 11 6 0 4.632034 6.248127 1.207811 12 6 0 5.484384 7.896136 2.171191 13 6 0 4.926703 7.188450 4.545418 14 6 0 3.519856 6.944320 5.056012 15 6 0 2.407638 8.020050 4.911256 16 6 0 1.048157 7.531988 4.566378 17 6 0 0.103984 8.391356 4.139975 18 6 0 0.340284 9.823172 4.264328 19 6 0 1.629397 10.191011 4.202186 20 6 0 2.656468 9.360467 4.347689 21 6 0 3.044767 7.597286 6.287410 22 6 0 2.261838 6.935268 7.351263 23 6 0 0.958163 5.544113 8.847034 24 6 0 1.299524 6.773128 9.341383 25 6 0 0.947517 7.316333 10.666805 26 6 0 0.338420 6.517500 11.643110 27 6 0 0.004399 7.043552 12.880766 28 6 0 0.282823 8.386617 13.160066 29 6 0 0.896325 9.193157 12.195958 30 6 0 1.224941 8.657236 10.959775 31 6 0 -0.060406 8.936571 14.444094 32 1 0 4.301034 5.570789 0.434180 33 1 0 5.970557 8.826974 2.424557 34 1 0 0.817713 6.479360 4.673699 35 1 0 -0.478029 10.458589 4.597178 36 1 0 3.667897 8.390607 6.688351 37 1 0 0.377286 4.763384 9.315537 38 1 0 0.129726 5.472119 11.442454 39 1 0 -0.466033 6.422473 13.634626 40 1 0 1.110241 10.232247 12.419973 41 1 0 1.700126 9.271588 10.204308 42 1 0 5.298538 8.173775 4.816168 43 1 0 5.571028 6.420327 4.982510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112763 0.000000 3 F 5.953472 5.270520 0.000000 4 O 2.826564 4.942018 4.194710 0.000000 5 H 3.703208 5.099364 4.277194 0.977934 0.000000 6 N 7.603248 7.051539 3.896612 4.841600 4.147133 7 N 5.592800 6.024944 3.898261 2.770099 1.967944 8 N 5.644039 6.199920 2.868041 2.964835 2.542758 9 N 2.567434 5.642542 5.405690 4.190625 5.146634 10 N 9.355573 11.768558 12.385585 11.734429 12.703459 11 C 6.842608 6.551425 4.340663 4.042954 3.195920 12 C 6.909478 6.812969 2.884602 4.268631 3.796003 13 C 4.692510 6.144396 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964251 1.379831 1.912845 15 C 3.667890 3.697818 2.425959 2.479665 2.925498 16 C 3.524072 2.337960 3.592671 2.811662 3.146607 17 C 4.618405 1.340128 3.980825 4.138833 4.369253 18 C 5.544358 2.408805 3.569267 5.052491 5.324836 19 C 5.745521 3.563024 2.348516 4.834205 5.081098 20 C 5.089532 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858687 3.287810 2.400765 3.209202 22 C 1.744156 4.999243 4.711383 2.897270 3.853171 23 C 1.714746 5.954374 7.090689 4.492334 5.400895 24 C 2.544337 6.145740 6.715010 4.925366 5.887567 25 C 3.990143 7.181807 7.783825 6.380396 7.346503 26 C 4.704102 8.088045 9.118344 7.340032 8.292390 27 C 6.080046 9.175989 10.173197 8.675131 9.634575 28 C 6.766486 9.453907 10.071077 9.150082 10.118593 29 C 6.301430 8.702618 8.888065 8.409935 9.369521 30 C 4.984773 7.547476 7.664586 7.025165 7.983361 31 C 8.200488 10.720380 11.338252 10.581241 11.550127 32 H 7.355250 6.829657 5.304822 4.624437 3.686682 33 H 7.409141 7.283456 2.645082 4.952330 4.634898 34 H 2.936749 2.589537 4.465344 2.442849 2.777726 35 H 6.137805 2.691805 4.500753 6.010278 6.337977 36 H 3.746803 5.601664 3.115534 3.330551 4.068681 37 H 2.445986 6.533582 8.117852 5.261509 6.111751 38 H 4.425633 8.115831 9.442081 7.187683 8.107198 39 H 6.779940 9.955569 11.187292 9.467583 10.414208 40 H 7.129244 9.169699 9.041852 9.034080 9.976862 41 H 4.917897 7.101994 6.741481 6.579987 7.511051 42 H 5.279827 6.503943 2.253532 3.356069 3.545597 43 H 4.721272 6.969428 3.798880 2.592536 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624843 6.143113 0.000000 10 N 15.695938 14.237753 13.665489 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192995 14.599598 13 C 3.609695 2.430551 1.454119 4.890616 12.329518 14 C 4.486903 2.878174 2.439436 3.775236 11.375943 15 C 4.932082 3.737513 3.277564 3.613909 11.001288 16 C 5.572768 4.240841 4.210742 4.032208 11.152851 17 C 6.167289 5.196794 5.145758 4.821198 11.389208 18 C 6.428431 5.860435 5.508008 5.077970 11.242636 19 C 5.632044 5.313741 4.699835 5.040477 11.474503 20 C 4.718761 4.221958 3.484202 4.549812 11.525544 21 C 5.785698 4.342544 3.762044 2.408835 9.953409 22 C 7.089236 5.399679 5.043877 1.299943 8.874827 23 C 9.190051 7.252022 7.174731 2.307193 7.768308 24 C 9.305659 7.567483 7.248439 1.377413 6.864475 25 C 10.635562 8.980049 8.574768 2.458903 5.389582 26 C 11.809491 10.034783 9.735398 3.740013 4.831799 27 C 13.046294 11.337759 10.970956 4.878484 3.509017 28 C 13.225433 11.689850 11.177902 5.072498 2.596077 29 C 12.197637 10.807789 10.191625 4.225050 3.510715 30 C 10.868236 9.433803 8.851376 2.839468 4.834405 31 C 14.588763 13.099156 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584424 16.196229 33 H 2.150754 3.226493 2.129907 7.328673 14.507680 34 H 5.889644 4.234807 4.478544 4.133285 11.245710 35 H 7.476211 6.945009 6.585431 5.462183 10.934950 36 H 6.035503 4.889721 4.040665 2.560895 9.709128 37 H 10.047587 8.027832 8.066937 3.350035 7.731948 38 H 11.843729 9.940935 9.778399 4.093737 5.635767 39 H 13.956264 12.175581 11.874106 5.844507 3.486047 40 H 12.523182 11.289857 10.572947 4.860293 3.488925 41 H 10.092461 8.809189 8.125922 2.464089 5.654172 42 H 3.931476 3.305228 2.068794 4.940714 12.119318 43 H 4.148919 2.782559 2.084950 5.094637 12.401765 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617667 1.516418 0.000000 15 C 4.669385 4.121853 2.677888 1.554085 0.000000 16 C 5.076657 5.054664 3.893786 2.587352 1.485037 17 C 5.804675 5.750657 4.986981 3.821154 2.457553 18 C 6.367289 5.878474 5.296793 4.361678 2.818461 19 C 5.790376 4.924665 4.472741 3.852774 2.412781 20 C 4.842350 3.857268 3.148129 2.661753 1.475208 21 C 5.490171 4.794194 2.596799 1.472554 1.574314 22 C 6.620574 6.175857 3.877933 2.617416 2.674256 23 C 8.505922 8.401522 6.079232 4.784841 4.870482 24 C 8.805468 8.377700 6.027454 4.829450 4.733789 25 C 10.207316 9.648564 7.302167 6.183552 5.979424 26 C 11.287301 10.867329 8.478193 7.327590 7.201193 27 C 12.581955 12.060354 9.681327 8.578756 8.381062 28 C 12.897488 12.167670 9.859685 8.845015 8.525965 29 C 11.973642 11.100833 8.876573 7.932151 7.531742 30 C 10.607210 9.795986 7.550122 6.561641 6.195915 31 C 14.298459 13.507456 11.221006 10.243214 9.889705 32 H 1.080210 3.134448 4.462126 4.884481 5.443164 33 H 3.150011 1.080287 2.876186 4.058926 4.419185 34 H 5.158962 5.481570 4.171697 2.768380 2.226661 35 H 7.438316 6.928344 6.317247 5.342631 3.791067 36 H 5.962894 4.893758 2.760785 2.185908 2.209894 37 H 9.275913 9.324069 7.023686 5.725013 5.841737 38 H 11.208073 10.977456 8.574724 7.378821 7.371390 39 H 13.433035 12.999595 10.596321 9.473766 9.322415 40 H 12.409224 11.385433 9.264918 8.416926 7.934601 41 H 9.933497 8.985735 6.839100 5.935701 5.484826 42 H 4.143982 2.665994 1.087397 2.175499 2.896545 43 H 3.893548 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726960 4.044956 3.616469 2.649925 22 C 3.095914 4.133872 4.643440 4.573460 3.880564 23 C 4.720569 5.567120 6.300264 6.604456 6.139455 24 C 4.841460 5.576973 5.999950 6.180784 5.785551 25 C 6.105067 6.668338 6.902513 7.107745 6.857858 26 C 7.184223 7.737141 8.085413 8.398135 8.165720 27 C 8.393870 8.844655 9.059918 9.373627 9.231195 28 C 8.669926 9.021865 9.011168 9.236489 9.178266 29 C 7.809804 8.134467 7.976018 8.089098 8.044963 30 C 6.494072 6.916423 6.853542 6.941258 6.801727 31 C 10.038479 10.319843 10.226156 10.455895 10.464153 32 H 5.612714 6.269270 6.959909 6.533144 5.690501 33 H 5.522174 6.127732 6.006425 4.885308 3.868623 34 H 1.082889 2.109502 3.402440 3.828513 3.433376 35 H 3.300785 2.195728 1.088200 2.160755 3.330644 36 H 3.478941 4.381289 4.359030 3.684828 2.728061 37 H 5.538028 6.326398 7.149653 7.561301 7.141943 38 H 7.236505 7.864402 8.396517 8.771457 8.475811 39 H 9.260503 9.713384 10.000869 10.371289 10.228832 40 H 8.305072 8.541652 8.202118 8.234273 8.265143 41 H 5.936121 6.332347 6.118560 6.072546 5.934852 42 H 4.305813 5.242897 5.254458 4.231881 2.933981 43 H 4.676036 5.872256 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475032 0.000000 26 C 6.097030 4.721655 3.024831 2.507392 1.400824 27 C 7.281676 5.973539 4.407831 3.778585 2.421881 28 C 7.448811 6.305958 5.209430 4.268414 2.793507 29 C 6.486413 5.516680 4.953245 3.764001 2.421446 30 C 5.125061 4.130580 3.771787 2.484877 1.400292 31 C 8.829908 7.726985 6.623695 5.706799 4.231903 32 H 6.320221 7.339356 9.052713 9.475914 10.908694 33 H 4.999402 6.450239 8.783479 8.595309 9.769730 34 H 2.968769 3.076150 4.279152 4.701672 6.052660 35 H 4.842937 5.244583 6.654021 6.264966 6.981857 36 H 1.085542 2.129428 4.483871 3.906918 4.937876 37 H 4.931126 3.482383 1.080023 2.211394 2.944255 38 H 6.291922 4.839892 2.725380 2.734145 2.161374 39 H 8.227240 6.869126 5.071576 4.655328 3.406622 40 H 6.949370 6.155329 5.896408 4.634549 3.406264 41 H 4.466927 3.730118 4.035687 2.673466 2.145541 42 H 2.752522 4.145136 6.480885 6.199315 7.341426 43 H 3.077335 4.102059 6.081186 6.113100 7.381794 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249438 13.639028 12.769221 11.391955 33 H 11.047008 12.169961 12.157113 11.016452 9.767274 34 H 6.985977 8.266544 8.714480 7.997203 6.665113 35 H 8.114428 8.972906 8.842795 7.825064 6.828442 36 H 6.256483 7.319957 7.303549 6.217670 4.927898 37 H 2.914795 4.248420 5.283668 5.309343 4.310930 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599603 9.713036 9.737727 8.653319 7.387275 43 H 8.470727 9.682883 9.934980 9.031902 7.721394 31 32 33 34 35 31 C 0.000000 32 H 15.054180 0.000000 33 H 13.448190 4.165531 0.000000 34 H 10.112844 5.561703 6.092760 0.000000 35 H 9.972598 8.003785 6.997622 4.185578 0.000000 36 H 8.622637 6.889622 4.865450 3.979351 5.083135 37 H 6.626399 9.743007 9.761304 4.968421 7.445121 38 H 4.587856 11.772495 11.255792 6.877784 8.490704 39 H 2.672164 14.060656 13.148269 9.052594 9.897769 40 H 2.673248 13.250268 11.202938 8.612462 7.985610 41 H 4.602988 10.766431 8.885876 6.258021 6.131333 42 H 11.045230 5.193493 2.568673 4.792612 6.215872 43 H 11.294517 4.798115 3.534785 4.763701 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605885 2.255520 0.000000 39 H 8.319474 4.703009 2.462462 0.000000 40 H 6.541004 6.331131 4.957396 4.298185 0.000000 41 H 4.124342 4.781602 4.293615 4.957497 2.485961 42 H 2.492204 7.489580 8.827414 10.680006 8.921715 43 H 3.227043 6.963873 8.499279 10.550128 9.473395 41 42 43 41 H 0.000000 42 H 6.571591 0.000000 43 H 7.097939 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256888 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7047036906 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000024 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2513 1766. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2494 1721. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001540 -0.000000518 -0.000000149 2 9 -0.000000640 -0.000002031 0.000000404 3 9 -0.000001701 0.000001334 -0.000000061 4 8 0.000001025 0.000000713 -0.000000201 5 1 0.000001136 0.000000924 -0.000000336 6 7 -0.000000614 0.000002503 -0.000000415 7 7 0.000000559 0.000001784 -0.000000399 8 7 -0.000000194 0.000002152 -0.000000305 9 7 0.000000133 -0.000000288 0.000000056 10 7 -0.000000208 -0.000002285 0.000000352 11 6 0.000000256 0.000002032 -0.000000344 12 6 -0.000000658 0.000002519 -0.000000361 13 6 -0.000000019 0.000002007 -0.000000330 14 6 0.000000309 0.000001211 -0.000000200 15 6 -0.000000525 0.000000152 -0.000000026 16 6 -0.000000287 -0.000000606 0.000000115 17 6 -0.000000857 -0.000001063 0.000000296 18 6 -0.000001694 -0.000001118 0.000000364 19 6 -0.000002166 -0.000000138 0.000000186 20 6 -0.000001471 0.000000593 0.000000089 21 6 -0.000000081 0.000000610 -0.000000018 22 6 0.000000513 0.000000151 0.000000043 23 6 0.000001625 -0.000000895 0.000000053 24 6 0.000000880 -0.000000622 -0.000000030 25 6 0.000000596 -0.000001064 0.000000169 26 6 0.000001325 -0.000001513 -0.000000023 27 6 0.000000988 -0.000002054 0.000000134 28 6 0.000000218 -0.000001747 0.000000119 29 6 -0.000000332 -0.000001093 0.000000105 30 6 -0.000000238 -0.000001052 0.000000092 31 6 -0.000000117 -0.000001818 0.000000778 32 1 0.000000609 0.000001891 -0.000000405 33 1 -0.000001355 0.000002889 -0.000000358 34 1 0.000000493 -0.000000795 0.000000081 35 1 -0.000002177 -0.000001604 0.000000515 36 1 -0.000000567 0.000001051 -0.000000148 37 1 0.000002170 -0.000001379 0.000000015 38 1 0.000001908 -0.000001652 0.000000098 39 1 0.000001486 -0.000002229 0.000000277 40 1 -0.000001100 -0.000001052 0.000000358 41 1 -0.000000720 -0.000000552 0.000000215 42 1 -0.000000619 0.000002260 -0.000000325 43 1 0.000000572 0.000002391 -0.000000481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002889 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 0.000000413 RMS 0.000000058 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= -2.46D-11 DEPred=-2.36D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-5.75837441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48193 0.51807 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 -0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60750 0.00000 -0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 0.00000 -0.00000 2.55952 R8 2.49523 0.00000 -0.00000 0.00000 -0.00000 2.49523 R9 2.55231 0.00000 -0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 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0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.367853D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584630 5.330257 7.265211 2 9 0 -1.125417 7.963671 3.821213 3 9 0 3.877714 9.621050 3.833784 4 8 0 3.100384 5.639144 4.899511 5 1 0 3.273672 5.388921 3.970148 6 7 0 5.295563 7.402828 0.961021 7 7 0 4.412872 6.002097 2.487233 8 7 0 4.967168 7.072494 3.096493 9 7 0 2.037913 7.548861 8.475190 10 7 0 -0.336802 9.378611 15.477743 11 6 0 4.632030 6.248131 1.207808 12 6 0 5.484382 7.896139 2.171188 13 6 0 4.926704 7.188453 4.545416 14 6 0 3.519859 6.944320 5.056012 15 6 0 2.407639 8.020048 4.911258 16 6 0 1.048158 7.531984 4.566382 17 6 0 0.103982 8.391350 4.139981 18 6 0 0.340279 9.823166 4.264333 19 6 0 1.629391 10.191008 4.202188 20 6 0 2.656465 9.360465 4.347689 21 6 0 3.044771 7.597285 6.287411 22 6 0 2.261844 6.935266 7.351264 23 6 0 0.958173 5.544109 8.847037 24 6 0 1.299528 6.773127 9.341384 25 6 0 0.947519 7.316332 10.666804 26 6 0 0.338403 6.517505 11.643103 27 6 0 0.004379 7.043560 12.880758 28 6 0 0.282820 8.386619 13.160064 29 6 0 0.896341 9.193154 12.195962 30 6 0 1.224959 8.657231 10.959781 31 6 0 -0.060413 8.936576 14.444090 32 1 0 4.301028 5.570793 0.434178 33 1 0 5.970556 8.826978 2.424553 34 1 0 0.817716 6.479355 4.673704 35 1 0 -0.478034 10.458581 4.597185 36 1 0 3.667899 8.390608 6.688351 37 1 0 0.377300 4.763378 9.315541 38 1 0 0.129694 5.472129 11.442442 39 1 0 -0.466068 6.422485 13.634612 40 1 0 1.110269 10.232240 12.419982 41 1 0 1.700158 9.271579 10.204319 42 1 0 5.298538 8.173779 4.816165 43 1 0 5.571032 6.420331 4.982507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112764 0.000000 3 F 5.953473 5.270520 0.000000 4 O 2.826563 4.942018 4.194710 0.000000 5 H 3.703207 5.099363 4.277193 0.977934 0.000000 6 N 7.603249 7.051541 3.896610 4.841600 4.147133 7 N 5.592799 6.024942 3.898258 2.770099 1.967943 8 N 5.644038 6.199920 2.868039 2.964835 2.542759 9 N 2.567434 5.642537 5.405690 4.190625 5.146634 10 N 9.355573 11.768545 12.385585 11.734430 12.703460 11 C 6.842607 6.551425 4.340659 4.042954 3.195920 12 C 6.909478 6.812972 2.884602 4.268632 3.796003 13 C 4.692509 6.144396 2.743051 2.420989 2.510332 14 C 3.351249 4.913491 2.964251 1.379831 1.912845 15 C 3.667891 3.697818 2.425959 2.479665 2.925497 16 C 3.524072 2.337960 3.592671 2.811663 3.146606 17 C 4.618406 1.340128 3.980825 4.138834 4.369251 18 C 5.544359 2.408805 3.569267 5.052491 5.324835 19 C 5.745522 3.563024 2.348516 4.834205 5.081097 20 C 5.089533 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858687 3.287811 2.400766 3.209202 22 C 1.744156 4.999242 4.711384 2.897270 3.853171 23 C 1.714746 5.954371 7.090690 4.492334 5.400895 24 C 2.544337 6.145734 6.715011 4.925367 5.887567 25 C 3.990143 7.181798 7.783825 6.380396 7.346503 26 C 4.704102 8.088024 9.118343 7.340034 8.292391 27 C 6.080046 9.175968 10.173196 8.675133 9.634576 28 C 6.766487 9.453895 10.071076 9.150083 10.118594 29 C 6.301430 8.702618 8.888066 8.409934 9.369520 30 C 4.984773 7.547478 7.664587 7.025164 7.983360 31 C 8.200488 10.720368 11.338252 10.581242 11.550127 32 H 7.355249 6.829655 5.304818 4.624437 3.686682 33 H 7.409141 7.283460 2.645084 4.952331 4.634898 34 H 2.936749 2.589537 4.465344 2.442850 2.777725 35 H 6.137806 2.691805 4.500753 6.010278 6.337975 36 H 3.746802 5.601663 3.115536 3.330552 4.068681 37 H 2.445986 6.533580 8.117853 5.261508 6.111750 38 H 4.425633 8.115800 9.442081 7.187687 8.107200 39 H 6.779940 9.955540 11.187291 9.467586 10.414210 40 H 7.129244 9.169707 9.041853 9.034078 9.976861 41 H 4.917898 7.102009 6.741483 6.579984 7.511049 42 H 5.279826 6.503943 2.253532 3.356069 3.545598 43 H 4.721271 6.969428 3.798880 2.592536 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191236 6.624843 6.143114 0.000000 10 N 15.695938 14.237753 13.665491 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192996 14.599600 13 C 3.609695 2.430552 1.454119 4.890617 12.329520 14 C 4.486904 2.878174 2.439436 3.775237 11.375943 15 C 4.932082 3.737511 3.277564 3.613907 11.001284 16 C 5.572769 4.240839 4.210742 4.032205 11.152845 17 C 6.167291 5.196791 5.145758 4.821194 11.389198 18 C 6.428432 5.860432 5.508008 5.077966 11.242626 19 C 5.632044 5.313738 4.699835 5.040474 11.474496 20 C 4.718761 4.221955 3.484201 4.549811 11.525540 21 C 5.785698 4.342543 3.762044 2.408835 9.953410 22 C 7.089236 5.399679 5.043877 1.299943 8.874827 23 C 9.190051 7.252021 7.174731 2.307193 7.768309 24 C 9.305660 7.567482 7.248440 1.377413 6.864475 25 C 10.635563 8.980049 8.574769 2.458903 5.389583 26 C 11.809492 10.034785 9.735401 3.740014 4.831800 27 C 13.046295 11.337761 10.970960 4.878485 3.509017 28 C 13.225433 11.689850 11.177903 5.072498 2.596077 29 C 12.197636 10.807787 10.191623 4.225049 3.510715 30 C 10.868235 9.433801 8.851374 2.839467 4.834405 31 C 14.588763 13.099156 12.550671 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196228 33 H 2.150754 3.226493 2.129907 7.328675 14.507682 34 H 5.889646 4.234806 4.478544 4.133282 11.245704 35 H 7.476212 6.945006 6.585430 5.462178 10.934936 36 H 6.035504 4.889720 4.040665 2.560896 9.709130 37 H 10.047587 8.027830 8.066937 3.350035 7.731950 38 H 11.843732 9.940939 9.778405 4.093739 5.635767 39 H 13.956266 12.175584 11.874111 5.844508 3.486047 40 H 12.523180 11.289854 10.572943 4.860292 3.488926 41 H 10.092458 8.809185 8.125917 2.464087 5.654173 42 H 3.931476 3.305228 2.068794 4.940715 12.119321 43 H 4.148919 2.782561 2.084950 5.094639 12.401770 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617668 1.516418 0.000000 15 C 4.669384 4.121855 2.677888 1.554085 0.000000 16 C 5.076656 5.054666 3.893786 2.587352 1.485037 17 C 5.804674 5.750659 4.986982 3.821155 2.457553 18 C 6.367287 5.878476 5.296793 4.361678 2.818461 19 C 5.790373 4.924666 4.472741 3.852774 2.412781 20 C 4.842348 3.857269 3.148129 2.661753 1.475209 21 C 5.490170 4.794195 2.596799 1.472554 1.574314 22 C 6.620573 6.175858 3.877934 2.617416 2.674255 23 C 8.505921 8.401523 6.079232 4.784841 4.870481 24 C 8.805467 8.377701 6.027455 4.829450 4.733787 25 C 10.207315 9.648565 7.302169 6.183552 5.979422 26 C 11.287302 10.867333 8.478199 7.327592 7.201189 27 C 12.581956 12.060357 9.681333 8.578758 8.381057 28 C 12.897487 12.167671 9.859687 8.845016 8.525962 29 C 11.973641 11.100832 8.876572 7.932149 7.531741 30 C 10.607208 9.795984 7.550120 6.561640 6.195915 31 C 14.298459 13.507457 11.221009 10.243215 9.889702 32 H 1.080210 3.134448 4.462126 4.884480 5.443163 33 H 3.150011 1.080287 2.876186 4.058927 4.419187 34 H 5.158962 5.481572 4.171698 2.768380 2.226661 35 H 7.438314 6.928346 6.317247 5.342631 3.791067 36 H 5.962894 4.893759 2.760786 2.185908 2.209894 37 H 9.275912 9.324069 7.023686 5.725013 5.841736 38 H 11.208075 10.977462 8.574734 7.378825 7.371384 39 H 13.433036 12.999600 10.596329 9.473769 9.322409 40 H 12.409221 11.385430 9.264913 8.416923 7.934602 41 H 9.933494 8.985732 6.839093 5.935698 5.484829 42 H 4.143982 2.665994 1.087397 2.175499 2.896545 43 H 3.893549 3.176323 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726960 4.044955 3.616469 2.649925 22 C 3.095913 4.133871 4.643439 4.573460 3.880564 23 C 4.720567 5.567118 6.300262 6.604455 6.139455 24 C 4.841456 5.576968 5.999946 6.180782 5.785550 25 C 6.105062 6.668331 6.902506 7.107741 6.857856 26 C 7.184212 7.737124 8.085397 8.398125 8.165715 27 C 8.393859 8.844639 9.059902 9.373616 9.231190 28 C 8.669920 9.021857 9.011159 9.236483 9.178263 29 C 7.809803 8.134467 7.976018 8.089098 8.044963 30 C 6.494073 6.916426 6.853545 6.941261 6.801728 31 C 10.038472 10.319834 10.226146 10.455889 10.464149 32 H 5.612713 6.269267 6.959906 6.533140 5.690499 33 H 5.522177 6.127736 6.006429 4.885312 3.868625 34 H 1.082889 2.109502 3.402440 3.828512 3.433376 35 H 3.300785 2.195728 1.088200 2.160754 3.330644 36 H 3.478941 4.381289 4.359030 3.684829 2.728062 37 H 5.538026 6.326397 7.149652 7.561301 7.141943 38 H 7.236490 7.864379 8.396495 8.771442 8.475804 39 H 9.260489 9.713362 10.000848 10.371275 10.228825 40 H 8.305075 8.541657 8.202124 8.234278 8.265145 41 H 5.936128 6.332359 6.118574 6.072556 5.934857 42 H 4.305812 5.242897 5.254457 4.231881 2.933981 43 H 4.676037 5.872257 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097032 4.721656 3.024831 2.507392 1.400824 27 C 7.281677 5.973539 4.407831 3.778586 2.421881 28 C 7.448811 6.305959 5.209430 4.268415 2.793507 29 C 6.486411 5.516680 4.953247 3.764001 2.421446 30 C 5.125060 4.130579 3.771789 2.484877 1.400292 31 C 8.829909 7.726985 6.623696 5.706799 4.231903 32 H 6.320220 7.339356 9.052712 9.475913 10.908692 33 H 4.999403 6.450240 8.783480 8.595310 9.769732 34 H 2.968769 3.076149 4.279150 4.701668 6.052655 35 H 4.842936 5.244582 6.654019 6.264960 6.981849 36 H 1.085542 2.129428 4.483871 3.906918 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944255 38 H 6.291925 4.839894 2.725378 2.734146 2.161375 39 H 8.227242 6.869127 5.071575 4.655328 3.406622 40 H 6.949368 6.155328 5.896409 4.634549 3.406265 41 H 4.466924 3.730116 4.035689 2.673466 2.145541 42 H 2.752522 4.145136 6.480885 6.199316 7.341428 43 H 3.077335 4.102060 6.081187 6.113103 7.381797 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456683 3.724329 32 H 11.926385 13.249437 13.639026 12.769219 11.391954 33 H 11.047012 12.169966 12.157115 11.016451 9.767273 34 H 6.985966 8.266533 8.714475 7.997203 6.665114 35 H 8.114408 8.972885 8.842783 7.825064 6.828446 36 H 6.256487 7.319960 7.303550 6.217669 4.927896 37 H 2.914794 4.248419 5.283669 5.309345 4.310933 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392550 3.873379 3.395354 2.149167 1.083494 42 H 8.599609 9.713042 9.737730 8.653316 7.387272 43 H 8.470738 9.682893 9.934984 9.031901 7.721391 31 32 33 34 35 31 C 0.000000 32 H 15.054179 0.000000 33 H 13.448192 4.165531 0.000000 34 H 10.112838 5.561702 6.092763 0.000000 35 H 9.972585 8.003783 6.997626 4.185578 0.000000 36 H 8.622638 6.889622 4.865452 3.979351 5.083134 37 H 6.626401 9.743006 9.761304 4.968419 7.445120 38 H 4.587856 11.772495 11.255799 6.877768 8.490677 39 H 2.672164 14.060655 13.148275 9.052580 9.897742 40 H 2.673249 13.250265 11.202935 8.612465 7.985618 41 H 4.602988 10.766429 8.885872 6.258028 6.131349 42 H 11.045233 5.193493 2.568673 4.792612 6.215871 43 H 11.294522 4.798116 3.534783 4.763702 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605892 2.255515 0.000000 39 H 8.319479 4.703007 2.462461 0.000000 40 H 6.541000 6.331134 4.957396 4.298186 0.000000 41 H 4.124336 4.781605 4.293615 4.957497 2.485961 42 H 2.492204 7.489580 8.827425 10.680015 8.921709 43 H 3.227043 6.963873 8.499295 10.550142 9.473389 41 42 43 41 H 0.000000 42 H 6.571583 0.000000 43 H 7.097929 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256890 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7048463483 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000019 -0.000013 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2149. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2852 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2149. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2018 750. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001566 -0.000000332 -0.000000018 2 9 -0.000000593 -0.000002013 0.000000403 3 9 -0.000001713 0.000001345 -0.000000029 4 8 0.000001031 0.000000766 -0.000000190 5 1 0.000001143 0.000000920 -0.000000321 6 7 -0.000000655 0.000002525 -0.000000354 7 7 0.000000562 0.000001788 -0.000000397 8 7 -0.000000130 0.000002200 -0.000000339 9 7 0.000000279 -0.000000124 -0.000000032 10 7 -0.000000197 -0.000002287 0.000000353 11 6 0.000000271 0.000001998 -0.000000387 12 6 -0.000000653 0.000002517 -0.000000348 13 6 -0.000000053 0.000002009 -0.000000328 14 6 0.000000311 0.000001221 -0.000000203 15 6 -0.000000534 0.000000118 -0.000000092 16 6 -0.000000331 -0.000000559 0.000000088 17 6 -0.000000856 -0.000001055 0.000000318 18 6 -0.000001834 -0.000001268 0.000000363 19 6 -0.000002085 -0.000000023 0.000000202 20 6 -0.000001422 0.000000501 0.000000104 21 6 -0.000000108 0.000000574 0.000000060 22 6 0.000000489 -0.000000018 -0.000000181 23 6 0.000001590 -0.000000922 -0.000000069 24 6 0.000000763 -0.000000913 0.000000087 25 6 0.000000613 -0.000001054 0.000000157 26 6 0.000001257 -0.000001551 0.000000203 27 6 0.000001092 -0.000001712 0.000000257 28 6 0.000000194 -0.000001782 0.000000182 29 6 -0.000000541 -0.000001241 0.000000371 30 6 -0.000000268 -0.000000874 0.000000188 31 6 -0.000000031 -0.000001983 0.000000375 32 1 0.000000603 0.000001881 -0.000000412 33 1 -0.000001363 0.000002861 -0.000000360 34 1 0.000000508 -0.000000760 0.000000077 35 1 -0.000002167 -0.000001592 0.000000519 36 1 -0.000000546 0.000001063 -0.000000152 37 1 0.000002171 -0.000001348 0.000000024 38 1 0.000001970 -0.000001707 0.000000081 39 1 0.000001585 -0.000002221 0.000000206 40 1 -0.000001140 -0.000001084 0.000000286 41 1 -0.000000733 -0.000000509 0.000000125 42 1 -0.000000613 0.000002251 -0.000000328 43 1 0.000000567 0.000002394 -0.000000490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002861 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 0.000000133 RMS 0.000000032 Search for a local minimum. Step number 173 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 1.82D-11 DEPred=-1.37D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-1.78723810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63411 0.36589 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 0.00000 -0.00000 2.55180 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 -0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 0.00000 -0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 -0.00000 0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 -0.00000 2.53681 R12 2.74789 0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 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-0.00131 D109 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 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=-3.013073D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584627 5.330257 7.265210 2 9 0 -1.125416 7.963674 3.821211 3 9 0 3.877716 9.621050 3.833787 4 8 0 3.100383 5.639144 4.899511 5 1 0 3.273671 5.388920 3.970148 6 7 0 5.295563 7.402828 0.961022 7 7 0 4.412872 6.002096 2.487233 8 7 0 4.967168 7.072493 3.096493 9 7 0 2.037913 7.548860 8.475190 10 7 0 -0.336801 9.378610 15.477744 11 6 0 4.632030 6.248131 1.207808 12 6 0 5.484382 7.896138 2.171188 13 6 0 4.926704 7.188452 4.545416 14 6 0 3.519859 6.944319 5.056012 15 6 0 2.407639 8.020048 4.911258 16 6 0 1.048159 7.531985 4.566381 17 6 0 0.103983 8.391352 4.139980 18 6 0 0.340282 9.823168 4.264333 19 6 0 1.629394 10.191009 4.202188 20 6 0 2.656466 9.360465 4.347690 21 6 0 3.044771 7.597285 6.287411 22 6 0 2.261843 6.935266 7.351264 23 6 0 0.958170 5.544110 8.847036 24 6 0 1.299527 6.773127 9.341384 25 6 0 0.947519 7.316332 10.666804 26 6 0 0.338409 6.517504 11.643106 27 6 0 0.004385 7.043558 12.880760 28 6 0 0.282820 8.386619 13.160064 29 6 0 0.896335 9.193155 12.195960 30 6 0 1.224953 8.657233 10.959778 31 6 0 -0.060412 8.936575 14.444091 32 1 0 4.301028 5.570793 0.434178 33 1 0 5.970555 8.826977 2.424554 34 1 0 0.817716 6.479356 4.673702 35 1 0 -0.478032 10.458583 4.597185 36 1 0 3.667899 8.390607 6.688351 37 1 0 0.377295 4.763380 9.315540 38 1 0 0.129705 5.472125 11.442447 39 1 0 -0.466057 6.422482 13.634616 40 1 0 1.110259 10.232243 12.419978 41 1 0 1.700147 9.271582 10.204314 42 1 0 5.298539 8.173777 4.816166 43 1 0 5.571031 6.420329 4.982507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112763 0.000000 3 F 5.953472 5.270520 0.000000 4 O 2.826563 4.942018 4.194710 0.000000 5 H 3.703207 5.099363 4.277194 0.977934 0.000000 6 N 7.603249 7.051539 3.896611 4.841600 4.147133 7 N 5.592800 6.024942 3.898260 2.770099 1.967944 8 N 5.644039 6.199919 2.868040 2.964835 2.542759 9 N 2.567434 5.642538 5.405689 4.190625 5.146634 10 N 9.355573 11.768548 12.385583 11.734430 12.703460 11 C 6.842607 6.551423 4.340661 4.042954 3.195920 12 C 6.909478 6.812970 2.884602 4.268632 3.796004 13 C 4.692510 6.144396 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964251 1.379832 1.912845 15 C 3.667890 3.697818 2.425959 2.479665 2.925497 16 C 3.524072 2.337960 3.592671 2.811663 3.146606 17 C 4.618406 1.340128 3.980825 4.138834 4.369252 18 C 5.544358 2.408805 3.569267 5.052491 5.324835 19 C 5.745521 3.563024 2.348516 4.834205 5.081097 20 C 5.089532 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858687 3.287810 2.400765 3.209202 22 C 1.744156 4.999242 4.711383 2.897270 3.853171 23 C 1.714746 5.954372 7.090689 4.492334 5.400895 24 C 2.544337 6.145735 6.715010 4.925367 5.887567 25 C 3.990143 7.181800 7.783824 6.380396 7.346503 26 C 4.704103 8.088030 9.118342 7.340033 8.292390 27 C 6.080046 9.175974 10.173195 8.675132 9.634576 28 C 6.766487 9.453898 10.071075 9.150083 10.118593 29 C 6.301430 8.702616 8.888064 8.409934 9.369520 30 C 4.984773 7.547476 7.664585 7.025165 7.983360 31 C 8.200488 10.720370 11.338250 10.581242 11.550127 32 H 7.355250 6.829653 5.304820 4.624437 3.686683 33 H 7.409141 7.283457 2.645083 4.952331 4.634898 34 H 2.936750 2.589537 4.465344 2.442849 2.777725 35 H 6.137805 2.691805 4.500753 6.010278 6.337975 36 H 3.746803 5.601663 3.115534 3.330551 4.068681 37 H 2.445986 6.533580 8.117852 5.261509 6.111751 38 H 4.425633 8.115810 9.442080 7.187686 8.107200 39 H 6.779940 9.955549 11.187291 9.467585 10.414209 40 H 7.129244 9.169703 9.041851 9.034079 9.976861 41 H 4.917897 7.102002 6.741481 6.579985 7.511049 42 H 5.279827 6.503943 2.253532 3.356069 3.545598 43 H 4.721272 6.969428 3.798880 2.592536 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624843 6.143114 0.000000 10 N 15.695937 14.237753 13.665491 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192996 14.599599 13 C 3.609695 2.430552 1.454119 4.890617 12.329520 14 C 4.486903 2.878174 2.439436 3.775237 11.375943 15 C 4.932081 3.737511 3.277563 3.613908 11.001285 16 C 5.572767 4.240839 4.210741 4.032206 11.152846 17 C 6.167288 5.196791 5.145757 4.821195 11.389200 18 C 6.428430 5.860432 5.508007 5.077967 11.242627 19 C 5.632043 5.313738 4.699834 5.040474 11.474496 20 C 4.718760 4.221955 3.484201 4.549811 11.525540 21 C 5.785698 4.342543 3.762044 2.408835 9.953410 22 C 7.089236 5.399679 5.043877 1.299943 8.874827 23 C 9.190051 7.252022 7.174731 2.307193 7.768309 24 C 9.305659 7.567483 7.248439 1.377413 6.864475 25 C 10.635562 8.980049 8.574768 2.458903 5.389583 26 C 11.809492 10.034785 9.735400 3.740014 4.831800 27 C 13.046294 11.337760 10.970959 4.878485 3.509017 28 C 13.225432 11.689850 11.177902 5.072498 2.596077 29 C 12.197636 10.807788 10.191624 4.225049 3.510715 30 C 10.868235 9.433801 8.851375 2.839467 4.834405 31 C 14.588763 13.099156 12.550671 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196228 33 H 2.150754 3.226493 2.129907 7.328674 14.507681 34 H 5.889644 4.234805 4.478543 4.133283 11.245706 35 H 7.476210 6.945006 6.585429 5.462178 10.934937 36 H 6.035503 4.889720 4.040665 2.560896 9.709129 37 H 10.047587 8.027831 8.066937 3.350035 7.731950 38 H 11.843731 9.940938 9.778403 4.093739 5.635768 39 H 13.956265 12.175583 11.874110 5.844508 3.486047 40 H 12.523180 11.289855 10.572944 4.860292 3.488925 41 H 10.092458 8.809186 8.125918 2.464087 5.654173 42 H 3.931476 3.305228 2.068794 4.940715 12.119321 43 H 4.148919 2.782560 2.084950 5.094639 12.401771 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617668 1.516418 0.000000 15 C 4.669383 4.121854 2.677888 1.554085 0.000000 16 C 5.076655 5.054664 3.893786 2.587352 1.485037 17 C 5.804673 5.750657 4.986981 3.821155 2.457553 18 C 6.367286 5.878474 5.296792 4.361678 2.818460 19 C 5.790373 4.924665 4.472741 3.852774 2.412782 20 C 4.842348 3.857268 3.148129 2.661753 1.475209 21 C 5.490170 4.794195 2.596799 1.472554 1.574314 22 C 6.620573 6.175857 3.877934 2.617416 2.674255 23 C 8.505921 8.401522 6.079232 4.784841 4.870481 24 C 8.805467 8.377701 6.027455 4.829450 4.733788 25 C 10.207315 9.648564 7.302169 6.183552 5.979422 26 C 11.287302 10.867331 8.478197 7.327592 7.201190 27 C 12.581956 12.060356 9.681332 8.578758 8.381058 28 C 12.897487 12.167670 9.859687 8.845016 8.525962 29 C 11.973641 11.100832 8.876573 7.932150 7.531740 30 C 10.607208 9.795985 7.550121 6.561640 6.195914 31 C 14.298459 13.507457 11.221008 10.243215 9.889702 32 H 1.080210 3.134448 4.462126 4.884481 5.443162 33 H 3.150011 1.080287 2.876186 4.058927 4.419185 34 H 5.158961 5.481570 4.171697 2.768380 2.226661 35 H 7.438314 6.928344 6.317247 5.342630 3.791067 36 H 5.962894 4.893758 2.760786 2.185908 2.209894 37 H 9.275913 9.324069 7.023686 5.725013 5.841736 38 H 11.208075 10.977460 8.574731 7.378824 7.371386 39 H 13.433036 12.999599 10.596327 9.473768 9.322410 40 H 12.409221 11.385431 9.264915 8.416924 7.934601 41 H 9.933495 8.985733 6.839096 5.935699 5.484827 42 H 4.143982 2.665994 1.087397 2.175499 2.896546 43 H 3.893549 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726960 4.044955 3.616469 2.649925 22 C 3.095913 4.133871 4.643438 4.573460 3.880564 23 C 4.720568 5.567118 6.300262 6.604455 6.139454 24 C 4.841457 5.576969 5.999946 6.180782 5.785549 25 C 6.105064 6.668333 6.902507 7.107741 6.857856 26 C 7.184216 7.737129 8.085401 8.398127 8.165716 27 C 8.393863 8.844643 9.059905 9.373618 9.231191 28 C 8.669921 9.021858 9.011160 9.236483 9.178263 29 C 7.809803 8.134466 7.976016 8.089096 8.044961 30 C 6.494072 6.916424 6.853542 6.941258 6.801726 31 C 10.038474 10.319835 10.226147 10.455889 10.464149 32 H 5.612712 6.269266 6.959905 6.533140 5.690499 33 H 5.522175 6.127734 6.006427 4.885310 3.868624 34 H 1.082889 2.109502 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330644 36 H 3.478941 4.381289 4.359029 3.684828 2.728061 37 H 5.538027 6.326397 7.149651 7.561301 7.141942 38 H 7.236495 7.864386 8.396501 8.771446 8.475806 39 H 9.260494 9.713368 10.000853 10.371278 10.228827 40 H 8.305073 8.541654 8.202120 8.234274 8.265143 41 H 5.936125 6.332354 6.118567 6.072551 5.934854 42 H 4.305813 5.242898 5.254458 4.231881 2.933981 43 H 4.676037 5.872256 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097031 4.721656 3.024831 2.507392 1.400824 27 C 7.281677 5.973539 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486412 5.516680 4.953246 3.764001 2.421446 30 C 5.125060 4.130579 3.771788 2.484877 1.400292 31 C 8.829909 7.726985 6.623696 5.706799 4.231903 32 H 6.320221 7.339356 9.052712 9.475913 10.908693 33 H 4.999402 6.450239 8.783479 8.595309 9.769731 34 H 2.968770 3.076150 4.279151 4.701670 6.052657 35 H 4.842936 5.244581 6.654019 6.264961 6.981849 36 H 1.085542 2.129428 4.483871 3.906918 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944255 38 H 6.291924 4.839894 2.725379 2.734146 2.161375 39 H 8.227241 6.869127 5.071576 4.655328 3.406622 40 H 6.949369 6.155328 5.896409 4.634549 3.406265 41 H 4.466925 3.730117 4.035688 2.673466 2.145541 42 H 2.752522 4.145136 6.480885 6.199316 7.341428 43 H 3.077335 4.102060 6.081187 6.113103 7.381797 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456683 3.724329 32 H 11.926386 13.249437 13.639026 12.769220 11.391954 33 H 11.047011 12.169964 12.157114 11.016451 9.767273 34 H 6.985970 8.266537 8.714477 7.997203 6.665114 35 H 8.114412 8.972890 8.842784 7.825061 6.828442 36 H 6.256486 7.319959 7.303550 6.217669 4.927897 37 H 2.914794 4.248420 5.283669 5.309344 4.310932 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599608 9.713040 9.737730 8.653318 7.387274 43 H 8.470736 9.682891 9.934985 9.031903 7.721393 31 32 33 34 35 31 C 0.000000 32 H 15.054179 0.000000 33 H 13.448191 4.165531 0.000000 34 H 10.112840 5.561701 6.092761 0.000000 35 H 9.972586 8.003782 6.997623 4.185578 0.000000 36 H 8.622638 6.889622 4.865451 3.979351 5.083133 37 H 6.626401 9.743007 9.761304 4.968420 7.445119 38 H 4.587856 11.772496 11.255796 6.877774 8.490684 39 H 2.672164 14.060656 13.148273 9.052585 9.897749 40 H 2.673249 13.250265 11.202936 8.612464 7.985612 41 H 4.602988 10.766429 8.885873 6.258025 6.131341 42 H 11.045233 5.193493 2.568673 4.792612 6.215872 43 H 11.294522 4.798115 3.534784 4.763701 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605890 2.255517 0.000000 39 H 8.319478 4.703008 2.462462 0.000000 40 H 6.541001 6.331133 4.957396 4.298186 0.000000 41 H 4.124338 4.781604 4.293615 4.957498 2.485962 42 H 2.492204 7.489580 8.827421 10.680013 8.921712 43 H 3.227044 6.963874 8.499291 10.550139 9.473393 41 42 43 41 H 0.000000 42 H 6.571586 0.000000 43 H 7.097934 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256890 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7048533965 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000005 0.000004 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1957 69. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1794 1303. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001565 -0.000000257 0.000000049 2 9 -0.000000558 -0.000001994 0.000000426 3 9 -0.000001700 0.000001356 -0.000000063 4 8 0.000001041 0.000000766 -0.000000194 5 1 0.000001141 0.000000946 -0.000000312 6 7 -0.000000603 0.000002490 -0.000000321 7 7 0.000000525 0.000001762 -0.000000377 8 7 -0.000000099 0.000002185 -0.000000338 9 7 0.000000334 -0.000000000 -0.000000057 10 7 -0.000000203 -0.000002287 0.000000346 11 6 0.000000275 0.000002071 -0.000000410 12 6 -0.000000713 0.000002539 -0.000000421 13 6 -0.000000033 0.000001994 -0.000000324 14 6 0.000000275 0.000001132 -0.000000204 15 6 -0.000000545 0.000000164 -0.000000045 16 6 -0.000000325 -0.000000555 0.000000083 17 6 -0.000000859 -0.000001088 0.000000285 18 6 -0.000001858 -0.000001232 0.000000390 19 6 -0.000002125 -0.000000035 0.000000203 20 6 -0.000001398 0.000000478 0.000000107 21 6 -0.000000117 0.000000607 0.000000023 22 6 0.000000502 -0.000000134 -0.000000269 23 6 0.000001627 -0.000000975 -0.000000090 24 6 0.000000652 -0.000001038 0.000000120 25 6 0.000000621 -0.000001070 0.000000137 26 6 0.000001194 -0.000001568 0.000000248 27 6 0.000001060 -0.000001756 0.000000213 28 6 0.000000193 -0.000001781 0.000000190 29 6 -0.000000491 -0.000001231 0.000000373 30 6 -0.000000216 -0.000000817 0.000000221 31 6 -0.000000035 -0.000001970 0.000000412 32 1 0.000000604 0.000001882 -0.000000386 33 1 -0.000001354 0.000002854 -0.000000355 34 1 0.000000504 -0.000000755 0.000000084 35 1 -0.000002157 -0.000001603 0.000000504 36 1 -0.000000542 0.000001066 -0.000000134 37 1 0.000002192 -0.000001326 0.000000017 38 1 0.000001939 -0.000001684 0.000000065 39 1 0.000001556 -0.000002207 0.000000190 40 1 -0.000001114 -0.000001084 0.000000295 41 1 -0.000000701 -0.000000508 0.000000122 42 1 -0.000000617 0.000002258 -0.000000326 43 1 0.000000564 0.000002404 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002854 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 0.000000224 RMS 0.000000040 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= -1.77D-11 DEPred=-3.01D-12 R= 5.89D+00 Trust test= 5.89D+00 RLast= 1.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.86468272D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441033D-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 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 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0.00000 2.09585 A7 2.27655 0.00000 0.00000 -0.00000 -0.00000 2.27655 A8 1.95004 -0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 -0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90267 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 -0.00000 0.00000 -0.00000 -0.00000 1.87436 A20 1.91286 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97810 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 0.00000 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0.00000 0.00000 -0.00597 D96 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12777 0.00000 0.00000 0.00000 0.00000 3.12777 D100 -0.00893 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.046315D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584648 5.330250 7.265217 2 9 0 -1.125421 7.963652 3.821225 3 9 0 3.877702 9.621052 3.833776 4 8 0 3.100393 5.639144 4.899512 5 1 0 3.273680 5.388922 3.970149 6 7 0 5.295561 7.402834 0.961018 7 7 0 4.412871 6.002104 2.487231 8 7 0 4.967168 7.072501 3.096490 9 7 0 2.037915 7.548860 8.475190 10 7 0 -0.336809 9.378619 15.477737 11 6 0 4.632028 6.248137 1.207806 12 6 0 5.484380 7.896146 2.171183 13 6 0 4.926706 7.188462 4.545413 14 6 0 3.519862 6.944321 5.056012 15 6 0 2.407637 8.020046 4.911259 16 6 0 1.048158 7.531975 4.566388 17 6 0 0.103977 8.391337 4.139988 18 6 0 0.340268 9.823154 4.264338 19 6 0 1.629379 10.191000 4.202189 20 6 0 2.656456 9.360462 4.347688 21 6 0 3.044774 7.597286 6.287411 22 6 0 2.261852 6.935264 7.351266 23 6 0 0.958189 5.544102 8.847042 24 6 0 1.299535 6.773124 9.341386 25 6 0 0.947521 7.316332 10.666804 26 6 0 0.338366 6.517517 11.643090 27 6 0 0.004341 7.043574 12.880742 28 6 0 0.282818 8.386623 13.160061 29 6 0 0.896376 9.193146 12.195973 30 6 0 1.224996 8.657221 10.959793 31 6 0 -0.060418 8.936582 14.444086 32 1 0 4.301025 5.570799 0.434177 33 1 0 5.970554 8.826985 2.424547 34 1 0 0.817721 6.479346 4.673712 35 1 0 -0.478047 10.458566 4.597191 36 1 0 3.667900 8.390611 6.688350 37 1 0 0.377324 4.763367 9.315548 38 1 0 0.129625 5.472149 11.442418 39 1 0 -0.466137 6.422509 13.634585 40 1 0 1.110332 10.232225 12.420002 41 1 0 1.700223 9.271560 10.204341 42 1 0 5.298535 8.173790 4.816160 43 1 0 5.571038 6.420344 4.982504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112765 0.000000 3 F 5.953475 5.270519 0.000000 4 O 2.826563 4.942019 4.194709 0.000000 5 H 3.703208 5.099364 4.277191 0.977934 0.000000 6 N 7.603250 7.051546 3.896608 4.841601 4.147133 7 N 5.592798 6.024939 3.898252 2.770097 1.967941 8 N 5.644039 6.199922 2.868037 2.964836 2.542759 9 N 2.567434 5.642530 5.405693 4.190626 5.146634 10 N 9.355574 11.768531 12.385584 11.734431 12.703460 11 C 6.842607 6.551424 4.340654 4.042953 3.195919 12 C 6.909480 6.812977 2.884601 4.268633 3.796004 13 C 4.692509 6.144396 2.743051 2.420989 2.510332 14 C 3.351249 4.913491 2.964252 1.379831 1.912844 15 C 3.667892 3.697818 2.425959 2.479665 2.925497 16 C 3.524074 2.337960 3.592670 2.811663 3.146606 17 C 4.618408 1.340128 3.980824 4.138834 4.369252 18 C 5.544361 2.408805 3.569267 5.052492 5.324835 19 C 5.745523 3.563023 2.348516 4.834205 5.081095 20 C 5.089534 4.065813 1.350353 3.788113 4.036910 21 C 2.868366 4.858686 3.287814 2.400766 3.209202 22 C 1.744156 4.999239 4.711386 2.897271 3.853171 23 C 1.714746 5.954368 7.090692 4.492334 5.400896 24 C 2.544337 6.145726 6.715013 4.925368 5.887568 25 C 3.990144 7.181788 7.783827 6.380398 7.346504 26 C 4.704103 8.087988 9.118344 7.340039 8.292395 27 C 6.080047 9.175934 10.173196 8.675137 9.634580 28 C 6.766488 9.453883 10.071077 9.150084 10.118595 29 C 6.301431 8.702628 8.888068 8.409933 9.369519 30 C 4.984774 7.547493 7.664589 7.025162 7.983358 31 C 8.200489 10.720354 11.338252 10.581243 11.550128 32 H 7.355248 6.829653 5.304811 4.624435 3.686680 33 H 7.409144 7.283468 2.645089 4.952333 4.634899 34 H 2.936750 2.589537 4.465343 2.442850 2.777726 35 H 6.137809 2.691804 4.500753 6.010279 6.337976 36 H 3.746802 5.601663 3.115541 3.330551 4.068681 37 H 2.445985 6.533579 8.117855 5.261508 6.111751 38 H 4.425634 8.115745 9.442082 7.187696 8.107208 39 H 6.779941 9.955492 11.187290 9.467592 10.414215 40 H 7.129245 9.169732 9.041855 9.034075 9.976857 41 H 4.917899 7.102047 6.741488 6.579979 7.511045 42 H 5.279825 6.503942 2.253533 3.356070 3.545598 43 H 4.721270 6.969429 3.798880 2.592537 2.714139 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191237 6.624841 6.143114 0.000000 10 N 15.695937 14.237751 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431143 12 C 1.320421 2.198957 1.342420 7.192998 14.599600 13 C 3.609695 2.430552 1.454119 4.890618 12.329521 14 C 4.486904 2.878172 2.439436 3.775237 11.375943 15 C 4.932085 3.737508 3.277564 3.613905 11.001280 16 C 5.572773 4.240836 4.210743 4.032200 11.152837 17 C 6.167295 5.196788 5.145760 4.821188 11.389186 18 C 6.428436 5.860429 5.508009 5.077961 11.242614 19 C 5.632047 5.313734 4.699835 5.040470 11.474486 20 C 4.718762 4.221950 3.484201 4.549810 11.525535 21 C 5.785699 4.342541 3.762044 2.408835 9.953409 22 C 7.089237 5.399677 5.043877 1.299943 8.874827 23 C 9.190052 7.252020 7.174732 2.307193 7.768311 24 C 9.305661 7.567482 7.248441 1.377414 6.864476 25 C 10.635564 8.980048 8.574770 2.458903 5.389583 26 C 11.809497 10.034789 9.735409 3.740016 4.831799 27 C 13.046299 11.337763 10.970966 4.878487 3.509017 28 C 13.225433 11.689849 11.177903 5.072498 2.596077 29 C 12.197634 10.807782 10.191618 4.225046 3.510715 30 C 10.868233 9.433795 8.851369 2.839464 4.834405 31 C 14.588763 13.099154 12.550671 6.477383 1.157680 32 H 2.150120 2.100848 3.128380 8.584420 16.196225 33 H 2.150754 3.226493 2.129907 7.328678 14.507684 34 H 5.889650 4.234804 4.478546 4.133276 11.245696 35 H 7.476215 6.945003 6.585431 5.462173 10.934922 36 H 6.035504 4.889718 4.040665 2.560897 9.709129 37 H 10.047588 8.027828 8.066936 3.350035 7.731954 38 H 11.843740 9.940947 9.778419 4.093744 5.635767 39 H 13.956271 12.175589 11.874121 5.844511 3.486047 40 H 12.523175 11.289846 10.572934 4.860288 3.488925 41 H 10.092453 8.809176 8.125905 2.464081 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119321 43 H 4.148918 2.782564 2.084950 5.094640 12.401773 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617669 1.516418 0.000000 15 C 4.669383 4.121857 2.677887 1.554085 0.000000 16 C 5.076655 5.054670 3.893787 2.587352 1.485037 17 C 5.804674 5.750664 4.986982 3.821155 2.457553 18 C 6.367286 5.878481 5.296793 4.361679 2.818461 19 C 5.790371 4.924670 4.472740 3.852774 2.412781 20 C 4.842345 3.857272 3.148129 2.661753 1.475209 21 C 5.490169 4.794197 2.596798 1.472554 1.574313 22 C 6.620572 6.175859 3.877934 2.617416 2.674254 23 C 8.505921 8.401524 6.079232 4.784841 4.870481 24 C 8.805467 8.377703 6.027457 4.829451 4.733786 25 C 10.207315 9.648567 7.302171 6.183553 5.979419 26 C 11.287304 10.867340 8.478210 7.327597 7.201181 27 C 12.581957 12.060363 9.681342 8.578762 8.381049 28 C 12.897486 12.167672 9.859688 8.845016 8.525958 29 C 11.973637 11.100829 8.876564 7.932146 7.531742 30 C 10.607205 9.795981 7.550111 6.561636 6.195917 31 C 14.298457 13.507458 11.221009 10.243214 9.889697 32 H 1.080210 3.134448 4.462126 4.884479 5.443160 33 H 3.150011 1.080287 2.876186 4.058930 4.419192 34 H 5.158963 5.481576 4.171698 2.768380 2.226661 35 H 7.438313 6.928350 6.317247 5.342631 3.791068 36 H 5.962893 4.893760 2.760785 2.185909 2.209894 37 H 9.275911 9.324070 7.023685 5.725012 5.841737 38 H 11.208081 10.977475 8.574753 7.378834 7.371374 39 H 13.433038 12.999609 10.596343 9.473775 9.322399 40 H 12.409216 11.385422 9.264900 8.416918 7.934605 41 H 9.933489 8.985723 6.839076 5.935690 5.484837 42 H 4.143982 2.665994 1.087397 2.175499 2.896544 43 H 3.893551 3.176323 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746065 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363421 1.328853 0.000000 21 C 2.636790 3.726960 4.044956 3.616469 2.649926 22 C 3.095911 4.133869 4.643438 4.573459 3.880564 23 C 4.720565 5.567116 6.300261 6.604455 6.139455 24 C 4.841452 5.576962 5.999941 6.180778 5.785549 25 C 6.105056 6.668323 6.902499 7.107735 6.857854 26 C 7.184194 7.737097 8.085370 8.398106 8.165706 27 C 8.393842 8.844613 9.059875 9.373597 9.231181 28 C 8.669913 9.021846 9.011149 9.236475 9.178259 29 C 7.809808 8.134475 7.976027 8.089103 8.044965 30 C 6.494080 6.916438 6.853558 6.941269 6.801732 31 C 10.038465 10.319823 10.226134 10.455880 10.464145 32 H 5.612711 6.269265 6.959903 6.533136 5.690494 33 H 5.522184 6.127744 6.006438 4.885320 3.868632 34 H 1.082889 2.109502 3.402440 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160755 3.330644 36 H 3.478941 4.381290 4.359031 3.684830 2.728064 37 H 5.538026 6.326397 7.149653 7.561302 7.141944 38 H 7.236462 7.864337 8.396455 8.771416 8.475792 39 H 9.260465 9.713325 10.000811 10.371249 10.228813 40 H 8.305087 8.541677 8.202146 8.234292 8.265151 41 H 5.936149 6.332391 6.118609 6.072579 5.934869 42 H 4.305812 5.242896 5.254457 4.231879 2.933980 43 H 4.676037 5.872257 6.281388 5.510301 4.188326 21 22 23 24 25 21 C 0.000000 22 C 1.477508 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540167 1.475033 0.000000 26 C 6.097035 4.721658 3.024830 2.507393 1.400824 27 C 7.281679 5.973541 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209432 4.268415 2.793507 29 C 6.486408 5.516679 4.953249 3.764002 2.421447 30 C 5.125057 4.130578 3.771791 2.484878 1.400292 31 C 8.829908 7.726985 6.623698 5.706800 4.231903 32 H 6.320218 7.339354 9.052710 9.475912 10.908691 33 H 4.999406 6.450243 8.783483 8.595314 9.769735 34 H 2.968768 3.076146 4.279147 4.701663 6.052648 35 H 4.842937 5.244581 6.654019 6.264955 6.981840 36 H 1.085542 2.129428 4.483871 3.906919 4.937878 37 H 4.931126 3.482382 1.080023 2.211394 2.944257 38 H 6.291931 4.839899 2.725375 2.734147 2.161375 39 H 8.227245 6.869129 5.071575 4.655329 3.406622 40 H 6.949363 6.155326 5.896413 4.634550 3.406265 41 H 4.466918 3.730113 4.035693 2.673466 2.145541 42 H 2.752521 4.145136 6.480885 6.199318 7.341430 43 H 3.077334 4.102060 6.081187 6.113105 7.381800 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249435 13.639024 12.769216 11.391951 33 H 11.047022 12.169974 12.157118 11.016448 9.767270 34 H 6.985948 8.266516 8.714468 7.997207 6.665120 35 H 8.114375 8.972853 8.842771 7.825076 6.828463 36 H 6.256494 7.319966 7.303550 6.217662 4.927889 37 H 2.914791 4.248419 5.283672 5.309350 4.310938 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084135 2.154960 3.406240 3.874065 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599621 9.713051 9.737730 8.653307 7.387262 43 H 8.470756 9.682908 9.934987 9.031890 7.721379 31 32 33 34 35 31 C 0.000000 32 H 15.054176 0.000000 33 H 13.448194 4.165531 0.000000 34 H 10.112831 5.561701 6.092769 0.000000 35 H 9.972572 8.003779 6.997634 4.185578 0.000000 36 H 8.622637 6.889620 4.865455 3.979350 5.083136 37 H 6.626404 9.743004 9.761307 4.968418 7.445122 38 H 4.587856 11.772497 11.255815 6.877740 8.490628 39 H 2.672164 14.060655 13.148287 9.052556 9.897697 40 H 2.673249 13.250261 11.202927 8.612476 7.985647 41 H 4.602988 10.766425 8.885863 6.258045 6.131393 42 H 11.045233 5.193492 2.568674 4.792612 6.215870 43 H 11.294524 4.798118 3.534781 4.763702 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605904 2.255505 0.000000 39 H 8.319487 4.703005 2.462461 0.000000 40 H 6.540989 6.331140 4.957396 4.298186 0.000000 41 H 4.124320 4.781612 4.293615 4.957497 2.485961 42 H 2.492203 7.489579 8.827445 10.680030 8.921693 43 H 3.227041 6.963872 8.499326 10.550166 9.473369 41 42 43 41 H 0.000000 42 H 6.571563 0.000000 43 H 7.097903 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049810158 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000039 -0.000029 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1117. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3270 362. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2519 1760. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001603 -0.000000571 -0.000000199 2 9 -0.000000755 -0.000002085 0.000000367 3 9 -0.000001805 0.000001332 0.000000032 4 8 0.000001028 0.000000709 -0.000000242 5 1 0.000001104 0.000000901 -0.000000291 6 7 -0.000000853 0.000002701 -0.000000575 7 7 0.000000712 0.000001911 -0.000000443 8 7 -0.000000325 0.000002266 -0.000000354 9 7 0.000000209 -0.000000407 0.000000017 10 7 -0.000000218 -0.000002295 0.000000353 11 6 0.000000304 0.000001772 -0.000000251 12 6 -0.000000420 0.000002266 -0.000000097 13 6 -0.000000123 0.000001997 -0.000000363 14 6 0.000000358 0.000001469 -0.000000196 15 6 -0.000000544 -0.000000036 -0.000000165 16 6 -0.000000313 -0.000000554 0.000000134 17 6 -0.000000758 -0.000001061 0.000000324 18 6 -0.000001731 -0.000001254 0.000000368 19 6 -0.000002020 0.000000038 0.000000131 20 6 -0.000001417 0.000000549 0.000000093 21 6 -0.000000110 0.000000533 0.000000171 22 6 0.000000439 0.000000244 0.000000118 23 6 0.000001572 -0.000000797 -0.000000070 24 6 0.000000975 -0.000000515 0.000000004 25 6 0.000000613 -0.000000972 0.000000211 26 6 0.000001395 -0.000001500 -0.000000080 27 6 0.000001068 -0.000001721 0.000000315 28 6 0.000000185 -0.000001803 0.000000144 29 6 -0.000000501 -0.000001184 0.000000280 30 6 -0.000000321 -0.000001129 0.000000060 31 6 -0.000000027 -0.000001896 0.000000533 32 1 0.000000606 0.000001899 -0.000000478 33 1 -0.000001372 0.000002915 -0.000000366 34 1 0.000000514 -0.000000781 0.000000057 35 1 -0.000002187 -0.000001557 0.000000562 36 1 -0.000000585 0.000001060 -0.000000181 37 1 0.000002098 -0.000001436 0.000000059 38 1 0.000001977 -0.000001733 0.000000098 39 1 0.000001558 -0.000002257 0.000000263 40 1 -0.000001151 -0.000001085 0.000000305 41 1 -0.000000766 -0.000000548 0.000000176 42 1 -0.000000616 0.000002246 -0.000000317 43 1 0.000000600 0.000002368 -0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002915 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 0.000000231 RMS 0.000000061 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= 1.00D-11 DEPred=-9.05D-12 R=-1.11D+00 Trust test=-1.11D+00 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-5.63768285D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32251 0.67749 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 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-0.00000 -0.00131 D109 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 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 0.000017 0.000004 NO Predicted change in Energy=-2.049688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584635 5.330254 7.265213 2 9 0 -1.125418 7.963667 3.821219 3 9 0 3.877712 9.621051 3.833784 4 8 0 3.100387 5.639143 4.899511 5 1 0 3.273674 5.388920 3.970148 6 7 0 5.295560 7.402832 0.961019 7 7 0 4.412871 6.002099 2.487231 8 7 0 4.967168 7.072496 3.096491 9 7 0 2.037915 7.548859 8.475190 10 7 0 -0.336807 9.378616 15.477739 11 6 0 4.632028 6.248134 1.207806 12 6 0 5.484380 7.896142 2.171186 13 6 0 4.926705 7.188455 4.545414 14 6 0 3.519861 6.944319 5.056012 15 6 0 2.407640 8.020047 4.911259 16 6 0 1.048159 7.531981 4.566384 17 6 0 0.103982 8.391346 4.139985 18 6 0 0.340277 9.823162 4.264339 19 6 0 1.629389 10.191006 4.202192 20 6 0 2.656463 9.360464 4.347691 21 6 0 3.044773 7.597284 6.287411 22 6 0 2.261848 6.935264 7.351265 23 6 0 0.958177 5.544107 8.847038 24 6 0 1.299531 6.773125 9.341385 25 6 0 0.947520 7.316332 10.666804 26 6 0 0.338394 6.517509 11.643100 27 6 0 0.004369 7.043564 12.880753 28 6 0 0.282818 8.386622 13.160061 29 6 0 0.896348 9.193153 12.195963 30 6 0 1.224968 8.657229 10.959782 31 6 0 -0.060416 8.936580 14.444087 32 1 0 4.301025 5.570797 0.434176 33 1 0 5.970554 8.826980 2.424551 34 1 0 0.817719 6.479352 4.673705 35 1 0 -0.478036 10.458576 4.597193 36 1 0 3.667901 8.390607 6.688351 37 1 0 0.377305 4.763375 9.315542 38 1 0 0.129678 5.472134 11.442437 39 1 0 -0.466085 6.422492 13.634605 40 1 0 1.110283 10.232238 12.419985 41 1 0 1.700174 9.271574 10.204323 42 1 0 5.298538 8.173781 4.816163 43 1 0 5.571034 6.420333 4.982504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112763 0.000000 3 F 5.953473 5.270520 0.000000 4 O 2.826564 4.942019 4.194710 0.000000 5 H 3.703208 5.099363 4.277194 0.977934 0.000000 6 N 7.603249 7.051541 3.896610 4.841601 4.147134 7 N 5.592800 6.024941 3.898258 2.770099 1.967944 8 N 5.644039 6.199920 2.868039 2.964836 2.542759 9 N 2.567434 5.642534 5.405689 4.190625 5.146634 10 N 9.355574 11.768536 12.385581 11.734431 12.703460 11 C 6.842608 6.551424 4.340659 4.042954 3.195920 12 C 6.909479 6.812973 2.884602 4.268632 3.796004 13 C 4.692510 6.144396 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964252 1.379831 1.912845 15 C 3.667891 3.697818 2.425959 2.479665 2.925497 16 C 3.524072 2.337960 3.592671 2.811663 3.146605 17 C 4.618406 1.340128 3.980825 4.138834 4.369251 18 C 5.544357 2.408805 3.569267 5.052491 5.324835 19 C 5.745521 3.563024 2.348516 4.834205 5.081097 20 C 5.089533 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858686 3.287811 2.400765 3.209202 22 C 1.744156 4.999240 4.711384 2.897270 3.853171 23 C 1.714746 5.954368 7.090689 4.492334 5.400895 24 C 2.544337 6.145730 6.715010 4.925367 5.887567 25 C 3.990143 7.181793 7.783824 6.380397 7.346503 26 C 4.704103 8.088012 9.118342 7.340036 8.292392 27 C 6.080047 9.175956 10.173194 8.675134 9.634578 28 C 6.766487 9.453888 10.071073 9.150083 10.118594 29 C 6.301430 8.702616 8.888063 8.409934 9.369520 30 C 4.984773 7.547478 7.664584 7.025164 7.983359 31 C 8.200489 10.720360 11.338248 10.581243 11.550127 32 H 7.355250 6.829653 5.304817 4.624437 3.686682 33 H 7.409142 7.283461 2.645085 4.952332 4.634899 34 H 2.936750 2.589537 4.465344 2.442850 2.777724 35 H 6.137804 2.691805 4.500753 6.010278 6.337975 36 H 3.746802 5.601663 3.115536 3.330552 4.068681 37 H 2.445986 6.533577 8.117852 5.261509 6.111751 38 H 4.425634 8.115785 9.442080 7.187690 8.107203 39 H 6.779941 9.955525 11.187289 9.467588 10.414211 40 H 7.129244 9.169708 9.041850 9.034077 9.976859 41 H 4.917898 7.102014 6.741481 6.579983 7.511047 42 H 5.279827 6.503943 2.253532 3.356070 3.545598 43 H 4.721272 6.969428 3.798881 2.592536 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624842 6.143114 0.000000 10 N 15.695937 14.237753 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431144 12 C 1.320421 2.198957 1.342420 7.192996 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329521 14 C 4.486904 2.878173 2.439436 3.775237 11.375943 15 C 4.932082 3.737509 3.277563 3.613907 11.001282 16 C 5.572769 4.240838 4.210741 4.032204 11.152841 17 C 6.167291 5.196790 5.145758 4.821191 11.389190 18 C 6.428433 5.860431 5.508008 5.077962 11.242616 19 C 5.632044 5.313737 4.699835 5.040471 11.474488 20 C 4.718761 4.221954 3.484201 4.549809 11.525535 21 C 5.785698 4.342543 3.762044 2.408835 9.953409 22 C 7.089236 5.399678 5.043877 1.299943 8.874827 23 C 9.190052 7.252022 7.174732 2.307193 7.768310 24 C 9.305660 7.567483 7.248440 1.377414 6.864475 25 C 10.635563 8.980049 8.574769 2.458903 5.389583 26 C 11.809494 10.034787 9.735404 3.740015 4.831800 27 C 13.046296 11.337762 10.970962 4.878485 3.509017 28 C 13.225432 11.689850 11.177903 5.072498 2.596077 29 C 12.197634 10.807786 10.191622 4.225048 3.510715 30 C 10.868233 9.433799 8.851372 2.839466 4.834405 31 C 14.588762 13.099156 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196227 33 H 2.150754 3.226493 2.129907 7.328675 14.507681 34 H 5.889645 4.234804 4.478543 4.133281 11.245702 35 H 7.476212 6.945005 6.585430 5.462172 10.934923 36 H 6.035503 4.889720 4.040665 2.560896 9.709129 37 H 10.047588 8.027831 8.066937 3.350035 7.731951 38 H 11.843735 9.940942 9.778409 4.093741 5.635767 39 H 13.956267 12.175586 11.874114 5.844509 3.486047 40 H 12.523177 11.289852 10.572940 4.860291 3.488925 41 H 10.092455 8.809182 8.125913 2.464085 5.654173 42 H 3.931476 3.305228 2.068794 4.940716 12.119321 43 H 4.148919 2.782561 2.084950 5.094640 12.401774 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617668 1.516418 0.000000 15 C 4.669383 4.121854 2.677887 1.554085 0.000000 16 C 5.076655 5.054666 3.893786 2.587352 1.485037 17 C 5.804673 5.750660 4.986982 3.821155 2.457553 18 C 6.367286 5.878477 5.296792 4.361678 2.818460 19 C 5.790373 4.924667 4.472741 3.852774 2.412781 20 C 4.842347 3.857270 3.148129 2.661753 1.475209 21 C 5.490170 4.794195 2.596799 1.472554 1.574314 22 C 6.620573 6.175858 3.877934 2.617416 2.674255 23 C 8.505922 8.401523 6.079233 4.784841 4.870481 24 C 8.805467 8.377702 6.027456 4.829451 4.733787 25 C 10.207315 9.648565 7.302170 6.183552 5.979420 26 C 11.287303 10.867334 8.478202 7.327594 7.201186 27 C 12.581956 12.060358 9.681336 8.578759 8.381054 28 C 12.897486 12.167670 9.859688 8.845016 8.525960 29 C 11.973639 11.100830 8.876570 7.932148 7.531740 30 C 10.607207 9.795983 7.550118 6.561639 6.195914 31 C 14.298458 13.507457 11.221009 10.243215 9.889699 32 H 1.080210 3.134448 4.462126 4.884480 5.443161 33 H 3.150011 1.080287 2.876186 4.058928 4.419187 34 H 5.158960 5.481572 4.171697 2.768380 2.226661 35 H 7.438314 6.928347 6.317247 5.342630 3.791067 36 H 5.962894 4.893759 2.760786 2.185908 2.209894 37 H 9.275913 9.324069 7.023687 5.725013 5.841736 38 H 11.208077 10.977466 8.574740 7.378828 7.371381 39 H 13.433037 12.999602 10.596334 9.473771 9.322406 40 H 12.409219 11.385427 9.264910 8.416922 7.934601 41 H 9.933492 8.985728 6.839089 5.935695 5.484829 42 H 4.143982 2.665994 1.087397 2.175499 2.896545 43 H 3.893549 3.176323 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726960 4.044954 3.616469 2.649925 22 C 3.095912 4.133870 4.643436 4.573458 3.880563 23 C 4.720566 5.567115 6.300258 6.604453 6.139453 24 C 4.841455 5.576965 5.999941 6.180778 5.785548 25 C 6.105060 6.668327 6.902500 7.107736 6.857853 26 C 7.184207 7.737115 8.085386 8.398117 8.165711 27 C 8.393854 8.844629 9.059890 9.373607 9.231185 28 C 8.669916 9.021850 9.011151 9.236476 9.178259 29 C 7.809803 8.134465 7.976014 8.089094 8.044960 30 C 6.494073 6.916425 6.853542 6.941258 6.801726 31 C 10.038469 10.319827 10.226136 10.455881 10.464145 32 H 5.612711 6.269266 6.959905 6.533140 5.690497 33 H 5.522177 6.127737 6.006431 4.885313 3.868626 34 H 1.082889 2.109502 3.402440 3.828513 3.433376 35 H 3.300785 2.195728 1.088200 2.160754 3.330644 36 H 3.478941 4.381289 4.359028 3.684827 2.728061 37 H 5.538025 6.326395 7.149648 7.561299 7.141942 38 H 7.236483 7.864367 8.396482 8.771433 8.475800 39 H 9.260483 9.713350 10.000833 10.371265 10.228820 40 H 8.305076 8.541658 8.202122 8.234275 8.265143 41 H 5.936132 6.332363 6.118576 6.072556 5.934857 42 H 4.305813 5.242897 5.254457 4.231881 2.933981 43 H 4.676037 5.872257 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097033 4.721657 3.024831 2.507392 1.400824 27 C 7.281677 5.973540 4.407832 3.778586 2.421881 28 C 7.448810 6.305959 5.209431 4.268415 2.793507 29 C 6.486410 5.516679 4.953247 3.764002 2.421446 30 C 5.125059 4.130579 3.771789 2.484877 1.400292 31 C 8.829908 7.726985 6.623697 5.706800 4.231903 32 H 6.320220 7.339355 9.052712 9.475913 10.908692 33 H 4.999403 6.450240 8.783480 8.595311 9.769732 34 H 2.968770 3.076149 4.279150 4.701668 6.052654 35 H 4.842935 5.244578 6.654014 6.264954 6.981840 36 H 1.085542 2.129428 4.483871 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291926 4.839896 2.725378 2.734146 2.161375 39 H 8.227243 6.869128 5.071576 4.655328 3.406622 40 H 6.949366 6.155327 5.896410 4.634550 3.406265 41 H 4.466922 3.730115 4.035690 2.673466 2.145541 42 H 2.752522 4.145136 6.480886 6.199317 7.341429 43 H 3.077335 4.102061 6.081189 6.113105 7.381800 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249437 13.639025 12.769218 11.391952 33 H 11.047014 12.169967 12.157115 11.016449 9.767271 34 H 6.985963 8.266530 8.714473 7.997204 6.665116 35 H 8.114394 8.972870 8.842772 7.825059 6.828442 36 H 6.256489 7.319962 7.303550 6.217667 4.927894 37 H 2.914794 4.248420 5.283670 5.309346 4.310934 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599613 9.713045 9.737730 8.653314 7.387270 43 H 8.470744 9.682899 9.934987 9.031900 7.721390 31 32 33 34 35 31 C 0.000000 32 H 15.054178 0.000000 33 H 13.448192 4.165531 0.000000 34 H 10.112836 5.561700 6.092763 0.000000 35 H 9.972573 8.003782 6.997627 4.185578 0.000000 36 H 8.622638 6.889621 4.865452 3.979351 5.083132 37 H 6.626402 9.743006 9.761305 4.968419 7.445115 38 H 4.587856 11.772497 11.255803 6.877763 8.490660 39 H 2.672164 14.060656 13.148277 9.052575 9.897724 40 H 2.673249 13.250263 11.202931 8.612467 7.985616 41 H 4.602988 10.766426 8.885868 6.258032 6.131352 42 H 11.045233 5.193493 2.568673 4.792612 6.215871 43 H 11.294525 4.798116 3.534783 4.763701 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605895 2.255513 0.000000 39 H 8.319481 4.703008 2.462461 0.000000 40 H 6.540997 6.331135 4.957396 4.298185 0.000000 41 H 4.124331 4.781607 4.293615 4.957497 2.485962 42 H 2.492204 7.489580 8.827430 10.680020 8.921706 43 H 3.227044 6.963875 8.499305 10.550151 9.473386 41 42 43 41 H 0.000000 42 H 6.571578 0.000000 43 H 7.097924 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049883366 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 745. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2412 1998. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2235 2144. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001564 -0.000000438 -0.000000099 2 9 -0.000000610 -0.000002013 0.000000403 3 9 -0.000001711 0.000001345 -0.000000049 4 8 0.000001030 0.000000744 -0.000000207 5 1 0.000001141 0.000000932 -0.000000313 6 7 -0.000000598 0.000002521 -0.000000412 7 7 0.000000565 0.000001828 -0.000000382 8 7 -0.000000136 0.000002132 -0.000000365 9 7 0.000000200 -0.000000194 -0.000000013 10 7 -0.000000205 -0.000002261 0.000000398 11 6 0.000000241 0.000001996 -0.000000338 12 6 -0.000000701 0.000002539 -0.000000315 13 6 -0.000000027 0.000002006 -0.000000355 14 6 0.000000303 0.000001172 -0.000000185 15 6 -0.000000536 0.000000182 -0.000000051 16 6 -0.000000273 -0.000000587 0.000000111 17 6 -0.000000877 -0.000001079 0.000000295 18 6 -0.000001775 -0.000001147 0.000000372 19 6 -0.000002119 -0.000000107 0.000000205 20 6 -0.000001447 0.000000524 0.000000095 21 6 -0.000000071 0.000000615 -0.000000015 22 6 0.000000478 0.000000072 -0.000000011 23 6 0.000001594 -0.000000950 -0.000000002 24 6 0.000000858 -0.000000724 -0.000000021 25 6 0.000000616 -0.000001055 0.000000138 26 6 0.000001217 -0.000001565 0.000000189 27 6 0.000001063 -0.000001632 0.000000261 28 6 0.000000166 -0.000001656 0.000000350 29 6 -0.000000533 -0.000001325 0.000000436 30 6 -0.000000222 -0.000000854 0.000000205 31 6 0.000000039 -0.000002116 0.000000097 32 1 0.000000603 0.000001883 -0.000000410 33 1 -0.000001345 0.000002872 -0.000000363 34 1 0.000000495 -0.000000776 0.000000079 35 1 -0.000002171 -0.000001604 0.000000506 36 1 -0.000000571 0.000001035 -0.000000148 37 1 0.000002165 -0.000001379 0.000000030 38 1 0.000001917 -0.000001684 0.000000059 39 1 0.000001535 -0.000002218 0.000000171 40 1 -0.000001094 -0.000001128 0.000000282 41 1 -0.000000707 -0.000000558 0.000000173 42 1 -0.000000619 0.000002246 -0.000000323 43 1 0.000000558 0.000002406 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002872 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 0.000000297 RMS 0.000000048 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= -1.41D-11 DEPred=-2.05D-11 R= 6.88D-01 Trust test= 6.88D-01 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-4.86236252D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51260 0.48740 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60750 0.00000 -0.00000 0.00000 -0.00000 2.60750 R7 2.55952 0.00000 -0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 -0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 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0.01828 D91 0.00747 0.00000 -0.00000 0.00000 -0.00000 0.00747 D92 -3.12402 -0.00000 -0.00000 0.00000 -0.00000 -3.12402 D93 3.13493 0.00000 0.00000 -0.00000 0.00000 3.13493 D94 -0.00541 -0.00000 0.00000 -0.00000 0.00000 -0.00541 D95 -0.00597 0.00000 0.00000 -0.00000 0.00000 -0.00597 D96 3.13688 -0.00000 0.00000 -0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 -0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D99 3.12777 0.00000 0.00000 -0.00000 0.00000 3.12777 D100 -0.00892 0.00000 0.00000 -0.00000 0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 0.00000 -0.00000 0.00000 -0.00000 -3.14008 D103 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 -0.00000 0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 -0.00000 0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 -0.00000 0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 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=-1.116380D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584641 5.330253 7.265215 2 9 0 -1.125419 7.963658 3.821221 3 9 0 3.877707 9.621052 3.833782 4 8 0 3.100391 5.639144 4.899512 5 1 0 3.273678 5.388920 3.970149 6 7 0 5.295558 7.402834 0.961018 7 7 0 4.412872 6.002101 2.487231 8 7 0 4.967167 7.072499 3.096490 9 7 0 2.037916 7.548860 8.475190 10 7 0 -0.336808 9.378617 15.477738 11 6 0 4.632027 6.248136 1.207806 12 6 0 5.484378 7.896145 2.171184 13 6 0 4.926706 7.188458 4.545413 14 6 0 3.519862 6.944321 5.056012 15 6 0 2.407639 8.020046 4.911259 16 6 0 1.048159 7.531977 4.566386 17 6 0 0.103980 8.391341 4.139987 18 6 0 0.340273 9.823157 4.264339 19 6 0 1.629384 10.191003 4.202191 20 6 0 2.656460 9.360463 4.347690 21 6 0 3.044774 7.597285 6.287411 22 6 0 2.261850 6.935265 7.351266 23 6 0 0.958182 5.544105 8.847040 24 6 0 1.299533 6.773125 9.341385 25 6 0 0.947521 7.316332 10.666804 26 6 0 0.338379 6.517513 11.643094 27 6 0 0.004354 7.043569 12.880747 28 6 0 0.282818 8.386622 13.160061 29 6 0 0.896363 9.193149 12.195969 30 6 0 1.224983 8.657225 10.959788 31 6 0 -0.060417 8.936580 14.444086 32 1 0 4.301025 5.570797 0.434177 33 1 0 5.970551 8.826984 2.424549 34 1 0 0.817721 6.479348 4.673708 35 1 0 -0.478041 10.458570 4.597193 36 1 0 3.667901 8.390610 6.688350 37 1 0 0.377313 4.763373 9.315545 38 1 0 0.129650 5.472142 11.442427 39 1 0 -0.466113 6.422501 13.634594 40 1 0 1.110309 10.232230 12.419995 41 1 0 1.700201 9.271566 10.204333 42 1 0 5.298537 8.173785 4.816161 43 1 0 5.571037 6.420338 4.982503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112763 0.000000 3 F 5.953473 5.270520 0.000000 4 O 2.826563 4.942018 4.194710 0.000000 5 H 3.703207 5.099363 4.277193 0.977934 0.000000 6 N 7.603249 7.051541 3.896609 4.841601 4.147134 7 N 5.592799 6.024940 3.898257 2.770098 1.967943 8 N 5.644039 6.199920 2.868039 2.964836 2.542759 9 N 2.567434 5.642532 5.405690 4.190625 5.146634 10 N 9.355574 11.768534 12.385581 11.734430 12.703459 11 C 6.842607 6.551423 4.340658 4.042954 3.195920 12 C 6.909479 6.812973 2.884602 4.268632 3.796004 13 C 4.692510 6.144396 2.743051 2.420989 2.510332 14 C 3.351249 4.913491 2.964252 1.379831 1.912845 15 C 3.667891 3.697818 2.425959 2.479665 2.925497 16 C 3.524072 2.337960 3.592671 2.811663 3.146605 17 C 4.618406 1.340128 3.980825 4.138834 4.369252 18 C 5.544358 2.408805 3.569267 5.052491 5.324835 19 C 5.745521 3.563024 2.348516 4.834205 5.081097 20 C 5.089533 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858686 3.287812 2.400765 3.209202 22 C 1.744156 4.999240 4.711384 2.897270 3.853171 23 C 1.714746 5.954367 7.090689 4.492334 5.400895 24 C 2.544337 6.145728 6.715010 4.925367 5.887567 25 C 3.990144 7.181790 7.783824 6.380397 7.346503 26 C 4.704103 8.087999 9.118341 7.340037 8.292393 27 C 6.080047 9.175945 10.173193 8.675135 9.634578 28 C 6.766488 9.453886 10.071074 9.150083 10.118594 29 C 6.301431 8.702623 8.888064 8.409933 9.369519 30 C 4.984774 7.547487 7.664586 7.025163 7.983359 31 C 8.200489 10.720357 11.338249 10.581242 11.550127 32 H 7.355249 6.829652 5.304816 4.624437 3.686682 33 H 7.409142 7.283461 2.645085 4.952332 4.634899 34 H 2.936749 2.589537 4.465344 2.442850 2.777724 35 H 6.137804 2.691805 4.500753 6.010278 6.337975 36 H 3.746802 5.601663 3.115537 3.330551 4.068681 37 H 2.445986 6.533576 8.117852 5.261508 6.111750 38 H 4.425633 8.115764 9.442079 7.187692 8.107204 39 H 6.779940 9.955508 11.187288 9.467590 10.414212 40 H 7.129245 9.169722 9.041851 9.034076 9.976858 41 H 4.917898 7.102032 6.741483 6.579981 7.511046 42 H 5.279826 6.503943 2.253532 3.356070 3.545598 43 H 4.721272 6.969428 3.798881 2.592536 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624842 6.143114 0.000000 10 N 15.695936 14.237752 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431143 12 C 1.320421 2.198957 1.342420 7.192997 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329521 14 C 4.486904 2.878173 2.439436 3.775237 11.375943 15 C 4.932082 3.737509 3.277563 3.613906 11.001281 16 C 5.572768 4.240837 4.210741 4.032203 11.152839 17 C 6.167290 5.196790 5.145758 4.821190 11.389188 18 C 6.428432 5.860431 5.508008 5.077961 11.242614 19 C 5.632044 5.313736 4.699834 5.040471 11.474487 20 C 4.718760 4.221953 3.484201 4.549809 11.525535 21 C 5.785698 4.342542 3.762044 2.408835 9.953409 22 C 7.089236 5.399678 5.043877 1.299943 8.874827 23 C 9.190051 7.252021 7.174731 2.307193 7.768310 24 C 9.305660 7.567482 7.248440 1.377413 6.864475 25 C 10.635562 8.980049 8.574769 2.458903 5.389583 26 C 11.809494 10.034788 9.735406 3.740015 4.831799 27 C 13.046296 11.337763 10.970964 4.878486 3.509017 28 C 13.225432 11.689850 11.177903 5.072497 2.596077 29 C 12.197633 10.807785 10.191620 4.225047 3.510715 30 C 10.868232 9.433798 8.851370 2.839465 4.834405 31 C 14.588762 13.099155 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584421 16.196225 33 H 2.150754 3.226493 2.129907 7.328675 14.507682 34 H 5.889645 4.234803 4.478544 4.133280 11.245700 35 H 7.476211 6.945005 6.585430 5.462172 10.934922 36 H 6.035503 4.889720 4.040665 2.560896 9.709129 37 H 10.047587 8.027830 8.066937 3.350035 7.731952 38 H 11.843736 9.940944 9.778413 4.093742 5.635767 39 H 13.956268 12.175587 11.874118 5.844510 3.486046 40 H 12.523176 11.289850 10.572937 4.860289 3.488925 41 H 10.092454 8.809180 8.125909 2.464083 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119321 43 H 4.148919 2.782562 2.084950 5.094641 12.401774 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617668 1.516418 0.000000 15 C 4.669382 4.121855 2.677887 1.554085 0.000000 16 C 5.076654 5.054666 3.893786 2.587352 1.485037 17 C 5.804673 5.750660 4.986982 3.821155 2.457553 18 C 6.367285 5.878477 5.296792 4.361678 2.818460 19 C 5.790372 4.924667 4.472741 3.852774 2.412781 20 C 4.842346 3.857269 3.148129 2.661753 1.475209 21 C 5.490170 4.794195 2.596799 1.472554 1.574314 22 C 6.620572 6.175858 3.877934 2.617416 2.674255 23 C 8.505921 8.401523 6.079233 4.784841 4.870480 24 C 8.805467 8.377702 6.027457 4.829451 4.733786 25 C 10.207315 9.648565 7.302170 6.183552 5.979419 26 C 11.287303 10.867337 8.478206 7.327595 7.201183 27 C 12.581956 12.060360 9.681340 8.578760 8.381052 28 C 12.897486 12.167671 9.859688 8.845016 8.525959 29 C 11.973638 11.100829 8.876567 7.932147 7.531741 30 C 10.607206 9.795981 7.550115 6.561637 6.195916 31 C 14.298457 13.507457 11.221010 10.243214 9.889698 32 H 1.080210 3.134448 4.462126 4.884480 5.443160 33 H 3.150011 1.080287 2.876186 4.058928 4.419188 34 H 5.158960 5.481572 4.171697 2.768380 2.226661 35 H 7.438313 6.928347 6.317247 5.342630 3.791067 36 H 5.962893 4.893759 2.760786 2.185908 2.209894 37 H 9.275911 9.324069 7.023686 5.725012 5.841736 38 H 11.208078 10.977469 8.574747 7.378830 7.371377 39 H 13.433037 12.999605 10.596339 9.473772 9.322402 40 H 12.409217 11.385424 9.264905 8.416920 7.934604 41 H 9.933490 8.985725 6.839082 5.935693 5.484834 42 H 4.143982 2.665994 1.087397 2.175499 2.896545 43 H 3.893550 3.176323 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726960 4.044955 3.616469 2.649925 22 C 3.095912 4.133869 4.643436 4.573458 3.880563 23 C 4.720565 5.567114 6.300258 6.604452 6.139453 24 C 4.841453 5.576963 5.999940 6.180778 5.785548 25 C 6.105058 6.668324 6.902499 7.107735 6.857853 26 C 7.184200 7.737105 8.085377 8.398111 8.165708 27 C 8.393848 8.844620 9.059881 9.373601 9.231182 28 C 8.669915 9.021848 9.011149 9.236475 9.178258 29 C 7.809806 8.134471 7.976021 8.089099 8.044962 30 C 6.494078 6.916432 6.853551 6.941264 6.801729 31 C 10.038467 10.319825 10.226135 10.455880 10.464144 32 H 5.612710 6.269265 6.959904 6.533138 5.690496 33 H 5.522178 6.127738 6.006431 4.885314 3.868627 34 H 1.082889 2.109502 3.402440 3.828512 3.433376 35 H 3.300785 2.195728 1.088200 2.160754 3.330644 36 H 3.478941 4.381289 4.359029 3.684828 2.728062 37 H 5.538025 6.326394 7.149649 7.561299 7.141942 38 H 7.236471 7.864350 8.396466 8.771423 8.475795 39 H 9.260473 9.713336 10.000820 10.371256 10.228816 40 H 8.305083 8.541669 8.202135 8.234284 8.265147 41 H 5.936142 6.332378 6.118594 6.072569 5.934863 42 H 4.305812 5.242897 5.254457 4.231881 2.933981 43 H 4.676037 5.872257 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097034 4.721657 3.024830 2.507392 1.400824 27 C 7.281678 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209431 4.268415 2.793507 29 C 6.486409 5.516679 4.953248 3.764002 2.421446 30 C 5.125058 4.130578 3.771790 2.484877 1.400292 31 C 8.829908 7.726985 6.623697 5.706799 4.231903 32 H 6.320219 7.339354 9.052711 9.475912 10.908691 33 H 4.999404 6.450241 8.783480 8.595311 9.769733 34 H 2.968769 3.076148 4.279148 4.701666 6.052652 35 H 4.842935 5.244579 6.654014 6.264953 6.981839 36 H 1.085542 2.129428 4.483871 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291928 4.839897 2.725376 2.734147 2.161375 39 H 8.227244 6.869128 5.071575 4.655328 3.406622 40 H 6.949365 6.155326 5.896411 4.634549 3.406265 41 H 4.466920 3.730114 4.035691 2.673466 2.145541 42 H 2.752522 4.145137 6.480886 6.199317 7.341430 43 H 3.077335 4.102061 6.081189 6.113106 7.381801 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249436 13.639024 12.769217 11.391952 33 H 11.047017 12.169970 12.157115 11.016447 9.767269 34 H 6.985955 8.266523 8.714471 7.997207 6.665119 35 H 8.114382 8.972860 8.842771 7.825068 6.828452 36 H 6.256492 7.319964 7.303550 6.217664 4.927891 37 H 2.914792 4.248419 5.283671 5.309348 4.310936 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599617 9.713048 9.737731 8.653311 7.387267 43 H 8.470751 9.682904 9.934988 9.031896 7.721385 31 32 33 34 35 31 C 0.000000 32 H 15.054177 0.000000 33 H 13.448192 4.165531 0.000000 34 H 10.112834 5.561699 6.092764 0.000000 35 H 9.972571 8.003780 6.997628 4.185578 0.000000 36 H 8.622637 6.889621 4.865452 3.979351 5.083133 37 H 6.626403 9.743005 9.761305 4.968418 7.445116 38 H 4.587856 11.772496 11.255808 6.877751 8.490641 39 H 2.672164 14.060655 13.148281 9.052566 9.897708 40 H 2.673248 13.250262 11.202928 8.612473 7.985632 41 H 4.602988 10.766426 8.885864 6.258041 6.131374 42 H 11.045234 5.193493 2.568673 4.792612 6.215871 43 H 11.294525 4.798117 3.534783 4.763702 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605900 2.255508 0.000000 39 H 8.319484 4.703006 2.462461 0.000000 40 H 6.540993 6.331137 4.957396 4.298185 0.000000 41 H 4.124326 4.781609 4.293615 4.957497 2.485961 42 H 2.492204 7.489580 8.827438 10.680025 8.921700 43 H 3.227044 6.963875 8.499316 10.550159 9.473378 41 42 43 41 H 0.000000 42 H 6.571571 0.000000 43 H 7.097914 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050782339 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000013 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3009 1781. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1794 1303. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001554 -0.000000423 -0.000000132 2 9 -0.000000683 -0.000002029 0.000000387 3 9 -0.000001760 0.000001336 -0.000000017 4 8 0.000001046 0.000000742 -0.000000208 5 1 0.000001133 0.000000928 -0.000000314 6 7 -0.000000609 0.000002537 -0.000000412 7 7 0.000000601 0.000001844 -0.000000373 8 7 -0.000000137 0.000002172 -0.000000386 9 7 0.000000194 -0.000000321 0.000000011 10 7 -0.000000213 -0.000002266 0.000000400 11 6 0.000000233 0.000001971 -0.000000364 12 6 -0.000000704 0.000002502 -0.000000268 13 6 -0.000000037 0.000002001 -0.000000341 14 6 0.000000289 0.000001247 -0.000000193 15 6 -0.000000585 0.000000185 -0.000000131 16 6 -0.000000241 -0.000000570 0.000000134 17 6 -0.000000783 -0.000001147 0.000000312 18 6 -0.000001800 -0.000001156 0.000000360 19 6 -0.000002012 -0.000000074 0.000000197 20 6 -0.000001445 0.000000483 0.000000097 21 6 -0.000000085 0.000000582 0.000000021 22 6 0.000000527 0.000000125 -0.000000037 23 6 0.000001579 -0.000000911 0.000000047 24 6 0.000000861 -0.000000656 0.000000038 25 6 0.000000607 -0.000001060 0.000000136 26 6 0.000001316 -0.000001535 0.000000077 27 6 0.000001064 -0.000001883 0.000000224 28 6 0.000000188 -0.000001724 0.000000230 29 6 -0.000000458 -0.000001175 0.000000210 30 6 -0.000000278 -0.000000978 0.000000135 31 6 -0.000000046 -0.000001951 0.000000462 32 1 0.000000610 0.000001886 -0.000000415 33 1 -0.000001361 0.000002857 -0.000000373 34 1 0.000000494 -0.000000742 0.000000068 35 1 -0.000002202 -0.000001578 0.000000530 36 1 -0.000000572 0.000001039 -0.000000152 37 1 0.000002154 -0.000001378 0.000000019 38 1 0.000001963 -0.000001690 0.000000107 39 1 0.000001567 -0.000002239 0.000000245 40 1 -0.000001149 -0.000001061 0.000000305 41 1 -0.000000764 -0.000000526 0.000000171 42 1 -0.000000621 0.000002232 -0.000000326 43 1 0.000000565 0.000002402 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002857 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 0.000000126 RMS 0.000000030 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= -2.27D-12 DEPred=-1.12D-11 R= 2.04D-01 Trust test= 2.04D-01 RLast= 3.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.12672093D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58388 0.41612 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 -0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 -0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 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-0.00131 D109 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 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=-3.198811D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584639 5.330253 7.265214 2 9 0 -1.125418 7.963661 3.821219 3 9 0 3.877709 9.621052 3.833784 4 8 0 3.100390 5.639144 4.899512 5 1 0 3.273677 5.388920 3.970149 6 7 0 5.295558 7.402834 0.961019 7 7 0 4.412872 6.002100 2.487231 8 7 0 4.967167 7.072498 3.096490 9 7 0 2.037916 7.548860 8.475190 10 7 0 -0.336808 9.378617 15.477738 11 6 0 4.632027 6.248135 1.207806 12 6 0 5.484378 7.896144 2.171185 13 6 0 4.926706 7.188457 4.545414 14 6 0 3.519862 6.944320 5.056012 15 6 0 2.407639 8.020046 4.911259 16 6 0 1.048159 7.531978 4.566384 17 6 0 0.103981 8.391343 4.139985 18 6 0 0.340275 9.823159 4.264338 19 6 0 1.629386 10.191004 4.202191 20 6 0 2.656461 9.360463 4.347691 21 6 0 3.044774 7.597285 6.287411 22 6 0 2.261849 6.935265 7.351266 23 6 0 0.958180 5.544106 8.847039 24 6 0 1.299532 6.773125 9.341385 25 6 0 0.947521 7.316332 10.666804 26 6 0 0.338385 6.517512 11.643096 27 6 0 0.004359 7.043567 12.880750 28 6 0 0.282818 8.386622 13.160061 29 6 0 0.896358 9.193150 12.195967 30 6 0 1.224977 8.657226 10.959786 31 6 0 -0.060417 8.936580 14.444087 32 1 0 4.301025 5.570797 0.434177 33 1 0 5.970551 8.826983 2.424549 34 1 0 0.817720 6.479349 4.673706 35 1 0 -0.478039 10.458572 4.597192 36 1 0 3.667901 8.390609 6.688351 37 1 0 0.377309 4.763374 9.315544 38 1 0 0.129661 5.472139 11.442431 39 1 0 -0.466103 6.422498 13.634598 40 1 0 1.110300 10.232233 12.419991 41 1 0 1.700191 9.271569 10.204329 42 1 0 5.298538 8.173783 4.816162 43 1 0 5.571036 6.420336 4.982503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112763 0.000000 3 F 5.953473 5.270520 0.000000 4 O 2.826563 4.942018 4.194710 0.000000 5 H 3.703207 5.099363 4.277194 0.977934 0.000000 6 N 7.603249 7.051539 3.896610 4.841601 4.147134 7 N 5.592799 6.024940 3.898258 2.770099 1.967944 8 N 5.644039 6.199919 2.868039 2.964836 2.542759 9 N 2.567434 5.642534 5.405689 4.190625 5.146634 10 N 9.355574 11.768536 12.385580 11.734430 12.703459 11 C 6.842607 6.551422 4.340659 4.042954 3.195920 12 C 6.909479 6.812971 2.884602 4.268632 3.796004 13 C 4.692510 6.144396 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964252 1.379832 1.912845 15 C 3.667890 3.697818 2.425959 2.479665 2.925497 16 C 3.524072 2.337960 3.592671 2.811663 3.146605 17 C 4.618406 1.340128 3.980825 4.138834 4.369251 18 C 5.544357 2.408805 3.569267 5.052491 5.324835 19 C 5.745521 3.563024 2.348516 4.834205 5.081097 20 C 5.089532 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858687 3.287811 2.400765 3.209202 22 C 1.744156 4.999240 4.711383 2.897270 3.853171 23 C 1.714746 5.954367 7.090689 4.492334 5.400895 24 C 2.544337 6.145729 6.715009 4.925367 5.887567 25 C 3.990143 7.181792 7.783823 6.380397 7.346503 26 C 4.704103 8.088005 9.118341 7.340036 8.292392 27 C 6.080047 9.175950 10.173193 8.675135 9.634578 28 C 6.766487 9.453888 10.071073 9.150083 10.118594 29 C 6.301431 8.702621 8.888063 8.409933 9.369519 30 C 4.984774 7.547485 7.664584 7.025163 7.983359 31 C 8.200488 10.720359 11.338248 10.581242 11.550127 32 H 7.355249 6.829651 5.304818 4.624437 3.686682 33 H 7.409142 7.283459 2.645084 4.952332 4.634899 34 H 2.936750 2.589537 4.465344 2.442849 2.777724 35 H 6.137804 2.691805 4.500753 6.010278 6.337975 36 H 3.746803 5.601663 3.115535 3.330551 4.068681 37 H 2.445986 6.533577 8.117852 5.261509 6.111750 38 H 4.425633 8.115773 9.442078 7.187691 8.107203 39 H 6.779940 9.955515 11.187288 9.467589 10.414212 40 H 7.129245 9.169718 9.041850 9.034076 9.976859 41 H 4.917898 7.102027 6.741481 6.579982 7.511047 42 H 5.279827 6.503943 2.253532 3.356069 3.545598 43 H 4.721272 6.969428 3.798881 2.592536 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624842 6.143114 0.000000 10 N 15.695936 14.237753 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431144 12 C 1.320421 2.198957 1.342420 7.192996 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329522 14 C 4.486903 2.878173 2.439436 3.775237 11.375943 15 C 4.932081 3.737509 3.277562 3.613907 11.001282 16 C 5.572767 4.240837 4.210740 4.032204 11.152840 17 C 6.167289 5.196789 5.145757 4.821191 11.389190 18 C 6.428431 5.860431 5.508007 5.077962 11.242615 19 C 5.632043 5.313737 4.699834 5.040471 11.474487 20 C 4.718760 4.221954 3.484200 4.549809 11.525535 21 C 5.785698 4.342543 3.762044 2.408835 9.953409 22 C 7.089236 5.399678 5.043877 1.299943 8.874827 23 C 9.190051 7.252021 7.174732 2.307193 7.768310 24 C 9.305659 7.567483 7.248440 1.377413 6.864475 25 C 10.635562 8.980049 8.574769 2.458903 5.389583 26 C 11.809494 10.034788 9.735405 3.740015 4.831799 27 C 13.046296 11.337763 10.970963 4.878486 3.509017 28 C 13.225432 11.689850 11.177903 5.072498 2.596077 29 C 12.197633 10.807785 10.191621 4.225048 3.510715 30 C 10.868232 9.433799 8.851371 2.839465 4.834405 31 C 14.588762 13.099156 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196226 33 H 2.150754 3.226493 2.129907 7.328675 14.507681 34 H 5.889643 4.234803 4.478543 4.133281 11.245701 35 H 7.476210 6.945005 6.585429 5.462172 10.934923 36 H 6.035503 4.889720 4.040665 2.560896 9.709129 37 H 10.047587 8.027830 8.066937 3.350035 7.731951 38 H 11.843735 9.940943 9.778412 4.093742 5.635767 39 H 13.956268 12.175587 11.874116 5.844509 3.486047 40 H 12.523176 11.289851 10.572938 4.860290 3.488925 41 H 10.092454 8.809181 8.125911 2.464084 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119322 43 H 4.148919 2.782561 2.084950 5.094641 12.401774 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617668 1.516418 0.000000 15 C 4.669382 4.121854 2.677887 1.554085 0.000000 16 C 5.076653 5.054665 3.893786 2.587352 1.485037 17 C 5.804672 5.750658 4.986982 3.821155 2.457553 18 C 6.367285 5.878475 5.296792 4.361678 2.818460 19 C 5.790372 4.924666 4.472741 3.852774 2.412781 20 C 4.842347 3.857269 3.148129 2.661753 1.475209 21 C 5.490170 4.794195 2.596799 1.472554 1.574314 22 C 6.620573 6.175858 3.877934 2.617416 2.674255 23 C 8.505921 8.401523 6.079233 4.784841 4.870480 24 C 8.805467 8.377701 6.027457 4.829451 4.733786 25 C 10.207315 9.648565 7.302170 6.183552 5.979420 26 C 11.287303 10.867335 8.478205 7.327594 7.201185 27 C 12.581956 12.060359 9.681338 8.578760 8.381053 28 C 12.897486 12.167670 9.859688 8.845016 8.525960 29 C 11.973638 11.100829 8.876569 7.932148 7.531741 30 C 10.607206 9.795982 7.550116 6.561638 6.195916 31 C 14.298457 13.507456 11.221010 10.243214 9.889699 32 H 1.080210 3.134448 4.462126 4.884480 5.443160 33 H 3.150011 1.080287 2.876186 4.058927 4.419186 34 H 5.158959 5.481571 4.171697 2.768380 2.226661 35 H 7.438312 6.928345 6.317247 5.342630 3.791067 36 H 5.962893 4.893758 2.760786 2.185908 2.209894 37 H 9.275912 9.324069 7.023687 5.725013 5.841736 38 H 11.208078 10.977468 8.574744 7.378829 7.371379 39 H 13.433037 12.999604 10.596337 9.473772 9.322403 40 H 12.409218 11.385425 9.264907 8.416920 7.934603 41 H 9.933491 8.985726 6.839085 5.935694 5.484833 42 H 4.143982 2.665994 1.087397 2.175499 2.896545 43 H 3.893549 3.176323 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726960 4.044954 3.616469 2.649925 22 C 3.095912 4.133870 4.643437 4.573458 3.880563 23 C 4.720565 5.567115 6.300258 6.604453 6.139453 24 C 4.841454 5.576964 5.999940 6.180778 5.785548 25 C 6.105060 6.668326 6.902500 7.107735 6.857853 26 C 7.184203 7.737109 8.085381 8.398113 8.165709 27 C 8.393851 8.844624 9.059885 9.373604 9.231183 28 C 8.669916 9.021850 9.011150 9.236476 9.178258 29 C 7.809806 8.134470 7.976019 8.089098 8.044961 30 C 6.494077 6.916430 6.853548 6.941262 6.801727 31 C 10.038468 10.319826 10.226136 10.455881 10.464144 32 H 5.612709 6.269264 6.959903 6.533138 5.690497 33 H 5.522176 6.127736 6.006429 4.885312 3.868625 34 H 1.082889 2.109502 3.402440 3.828513 3.433376 35 H 3.300785 2.195728 1.088200 2.160754 3.330644 36 H 3.478941 4.381289 4.359028 3.684828 2.728061 37 H 5.538025 6.326394 7.149648 7.561299 7.141941 38 H 7.236476 7.864357 8.396472 8.771427 8.475796 39 H 9.260477 9.713342 10.000826 10.371259 10.228817 40 H 8.305081 8.541666 8.202131 8.234282 8.265146 41 H 5.936139 6.332373 6.118588 6.072565 5.934861 42 H 4.305813 5.242898 5.254458 4.231881 2.933981 43 H 4.676037 5.872257 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097033 4.721657 3.024830 2.507392 1.400824 27 C 7.281678 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209431 4.268415 2.793507 29 C 6.486410 5.516679 4.953248 3.764001 2.421446 30 C 5.125058 4.130578 3.771790 2.484877 1.400292 31 C 8.829908 7.726985 6.623697 5.706799 4.231903 32 H 6.320220 7.339355 9.052711 9.475913 10.908692 33 H 4.999403 6.450240 8.783480 8.595311 9.769732 34 H 2.968770 3.076149 4.279149 4.701667 6.052654 35 H 4.842935 5.244579 6.654014 6.264954 6.981839 36 H 1.085542 2.129428 4.483871 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291928 4.839896 2.725377 2.734146 2.161375 39 H 8.227243 6.869128 5.071575 4.655328 3.406622 40 H 6.949365 6.155327 5.896411 4.634549 3.406265 41 H 4.466920 3.730114 4.035690 2.673466 2.145541 42 H 2.752522 4.145137 6.480886 6.199317 7.341430 43 H 3.077336 4.102061 6.081189 6.113106 7.381801 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249436 13.639025 12.769218 11.391952 33 H 11.047016 12.169968 12.157115 11.016447 9.767269 34 H 6.985959 8.266527 8.714473 7.997207 6.665119 35 H 8.114387 8.972864 8.842772 7.825065 6.828449 36 H 6.256491 7.319963 7.303550 6.217665 4.927892 37 H 2.914793 4.248419 5.283670 5.309347 4.310935 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599616 9.713047 9.737731 8.653313 7.387268 43 H 8.470749 9.682903 9.934988 9.031898 7.721387 31 32 33 34 35 31 C 0.000000 32 H 15.054177 0.000000 33 H 13.448192 4.165531 0.000000 34 H 10.112836 5.561698 6.092762 0.000000 35 H 9.972572 8.003780 6.997626 4.185578 0.000000 36 H 8.622638 6.889621 4.865452 3.979351 5.083132 37 H 6.626402 9.743005 9.761305 4.968419 7.445115 38 H 4.587856 11.772496 11.255806 6.877756 8.490648 39 H 2.672164 14.060655 13.148279 9.052570 9.897714 40 H 2.673248 13.250263 11.202929 8.612472 7.985627 41 H 4.602988 10.766426 8.885865 6.258038 6.131366 42 H 11.045234 5.193493 2.568673 4.792612 6.215871 43 H 11.294526 4.798116 3.534783 4.763701 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605898 2.255510 0.000000 39 H 8.319483 4.703006 2.462461 0.000000 40 H 6.540994 6.331136 4.957396 4.298185 0.000000 41 H 4.124328 4.781608 4.293615 4.957497 2.485961 42 H 2.492204 7.489581 8.827435 10.680023 8.921702 43 H 3.227045 6.963875 8.499312 10.550156 9.473382 41 42 43 41 H 0.000000 42 H 6.571574 0.000000 43 H 7.097918 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050663184 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1742. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2622 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1762. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2492 2415. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001578 -0.000000445 -0.000000176 2 9 -0.000000735 -0.000002029 0.000000373 3 9 -0.000001794 0.000001336 -0.000000024 4 8 0.000001059 0.000000756 -0.000000217 5 1 0.000001133 0.000000929 -0.000000304 6 7 -0.000000579 0.000002525 -0.000000391 7 7 0.000000582 0.000001855 -0.000000343 8 7 -0.000000104 0.000002165 -0.000000409 9 7 0.000000141 -0.000000339 0.000000024 10 7 -0.000000215 -0.000002250 0.000000434 11 6 0.000000229 0.000001991 -0.000000390 12 6 -0.000000741 0.000002518 -0.000000266 13 6 -0.000000022 0.000002002 -0.000000346 14 6 0.000000255 0.000001208 -0.000000199 15 6 -0.000000618 0.000000264 -0.000000121 16 6 -0.000000156 -0.000000587 0.000000168 17 6 -0.000000747 -0.000001246 0.000000344 18 6 -0.000001805 -0.000001046 0.000000341 19 6 -0.000001929 -0.000000149 0.000000213 20 6 -0.000001463 0.000000468 0.000000081 21 6 -0.000000093 0.000000593 -0.000000026 22 6 0.000000526 0.000000131 -0.000000000 23 6 0.000001581 -0.000000898 0.000000071 24 6 0.000000891 -0.000000575 0.000000060 25 6 0.000000620 -0.000001057 0.000000116 26 6 0.000001308 -0.000001503 0.000000041 27 6 0.000001032 -0.000001914 0.000000200 28 6 0.000000190 -0.000001678 0.000000269 29 6 -0.000000416 -0.000001188 0.000000179 30 6 -0.000000259 -0.000001013 0.000000147 31 6 -0.000000042 -0.000001987 0.000000396 32 1 0.000000607 0.000001881 -0.000000403 33 1 -0.000001358 0.000002846 -0.000000375 34 1 0.000000485 -0.000000717 0.000000069 35 1 -0.000002234 -0.000001570 0.000000531 36 1 -0.000000580 0.000001017 -0.000000144 37 1 0.000002149 -0.000001399 0.000000023 38 1 0.000001932 -0.000001681 0.000000102 39 1 0.000001540 -0.000002233 0.000000243 40 1 -0.000001128 -0.000001071 0.000000318 41 1 -0.000000754 -0.000000544 0.000000204 42 1 -0.000000628 0.000002220 -0.000000331 43 1 0.000000560 0.000002414 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002846 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 0.000000136 RMS 0.000000029 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= 1.14D-11 DEPred=-3.20D-12 R=-3.55D+00 Trust test=-3.55D+00 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-7.04607603D-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= 1.60441034D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 0.00000 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3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14054 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12777 -0.00000 0.00000 0.00000 0.00000 3.12777 D100 -0.00892 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13538 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.755223D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584646 5.330253 7.265216 2 9 0 -1.125421 7.963652 3.821224 3 9 0 3.877703 9.621052 3.833778 4 8 0 3.100394 5.639145 4.899514 5 1 0 3.273681 5.388921 3.970151 6 7 0 5.295557 7.402833 0.961017 7 7 0 4.412873 6.002102 2.487232 8 7 0 4.967168 7.072500 3.096490 9 7 0 2.037917 7.548861 8.475190 10 7 0 -0.336810 9.378616 15.477738 11 6 0 4.632028 6.248135 1.207807 12 6 0 5.484377 7.896146 2.171183 13 6 0 4.926706 7.188462 4.545413 14 6 0 3.519863 6.944322 5.056012 15 6 0 2.407638 8.020046 4.911259 16 6 0 1.048159 7.531975 4.566387 17 6 0 0.103978 8.391336 4.139988 18 6 0 0.340269 9.823154 4.264337 19 6 0 1.629380 10.191001 4.202188 20 6 0 2.656457 9.360462 4.347688 21 6 0 3.044775 7.597287 6.287411 22 6 0 2.261852 6.935266 7.351266 23 6 0 0.958186 5.544105 8.847041 24 6 0 1.299535 6.773126 9.341386 25 6 0 0.947522 7.316333 10.666804 26 6 0 0.338368 6.517517 11.643089 27 6 0 0.004342 7.043572 12.880742 28 6 0 0.282817 8.386622 13.160061 29 6 0 0.896375 9.193145 12.195974 30 6 0 1.224995 8.657222 10.959793 31 6 0 -0.060418 8.936580 14.444086 32 1 0 4.301026 5.570795 0.434178 33 1 0 5.970549 8.826986 2.424546 34 1 0 0.817722 6.479346 4.673711 35 1 0 -0.478046 10.458566 4.597191 36 1 0 3.667900 8.390613 6.688349 37 1 0 0.377320 4.763371 9.315546 38 1 0 0.129629 5.472148 11.442418 39 1 0 -0.466135 6.422507 13.634585 40 1 0 1.110330 10.232225 12.420004 41 1 0 1.700222 9.271561 10.204342 42 1 0 5.298536 8.173790 4.816160 43 1 0 5.571038 6.420343 4.982503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112762 0.000000 3 F 5.953473 5.270520 0.000000 4 O 2.826562 4.942019 4.194709 0.000000 5 H 3.703206 5.099364 4.277192 0.977934 0.000000 6 N 7.603248 7.051543 3.896608 4.841600 4.147133 7 N 5.592797 6.024941 3.898255 2.770098 1.967942 8 N 5.644037 6.199921 2.868038 2.964835 2.542759 9 N 2.567434 5.642531 5.405691 4.190625 5.146634 10 N 9.355574 11.768532 12.385585 11.734430 12.703459 11 C 6.842605 6.551424 4.340656 4.042953 3.195919 12 C 6.909478 6.812974 2.884601 4.268632 3.796004 13 C 4.692509 6.144397 2.743050 2.420989 2.510332 14 C 3.351249 4.913491 2.964251 1.379831 1.912845 15 C 3.667890 3.697818 2.425959 2.479665 2.925497 16 C 3.524071 2.337961 3.592670 2.811663 3.146606 17 C 4.618405 1.340128 3.980825 4.138834 4.369252 18 C 5.544358 2.408805 3.569267 5.052491 5.324835 19 C 5.745521 3.563024 2.348516 4.834205 5.081096 20 C 5.089533 4.065813 1.350353 3.788113 4.036910 21 C 2.868366 4.858686 3.287812 2.400765 3.209202 22 C 1.744156 4.999239 4.711385 2.897270 3.853170 23 C 1.714746 5.954365 7.090690 4.492333 5.400894 24 C 2.544338 6.145726 6.715012 4.925366 5.887567 25 C 3.990143 7.181788 7.783826 6.380396 7.346503 26 C 4.704102 8.087988 9.118342 7.340036 8.292392 27 C 6.080046 9.175935 10.173195 8.675135 9.634578 28 C 6.766488 9.453884 10.071077 9.150083 10.118593 29 C 6.301431 8.702629 8.888068 8.409932 9.369519 30 C 4.984774 7.547493 7.664589 7.025162 7.983358 31 C 8.200489 10.720355 11.338252 10.581242 11.550127 32 H 7.355247 6.829653 5.304814 4.624436 3.686681 33 H 7.409142 7.283464 2.645086 4.952332 4.634899 34 H 2.936747 2.589537 4.465343 2.442850 2.777726 35 H 6.137805 2.691805 4.500753 6.010279 6.337976 36 H 3.746802 5.601663 3.115538 3.330551 4.068681 37 H 2.445986 6.533575 8.117853 5.261507 6.111749 38 H 4.425633 8.115746 9.442079 7.187693 8.107204 39 H 6.779940 9.955493 11.187289 9.467590 10.414212 40 H 7.129245 9.169733 9.041856 9.034075 9.976858 41 H 4.917899 7.102047 6.741488 6.579980 7.511046 42 H 5.279826 6.503943 2.253532 3.356069 3.545598 43 H 4.721271 6.969429 3.798880 2.592536 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191236 6.624842 6.143114 0.000000 10 N 15.695938 14.237752 13.665492 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431144 12 C 1.320421 2.198957 1.342420 7.192997 14.599601 13 C 3.609695 2.430552 1.454119 4.890618 12.329522 14 C 4.486904 2.878172 2.439436 3.775237 11.375943 15 C 4.932082 3.737509 3.277563 3.613906 11.001282 16 C 5.572770 4.240837 4.210742 4.032201 11.152838 17 C 6.167292 5.196790 5.145759 4.821189 11.389188 18 C 6.428433 5.860430 5.508008 5.077962 11.242616 19 C 5.632044 5.313735 4.699834 5.040472 11.474489 20 C 4.718760 4.221952 3.484200 4.549810 11.525537 21 C 5.785698 4.342542 3.762044 2.408835 9.953409 22 C 7.089236 5.399677 5.043876 1.299943 8.874827 23 C 9.190050 7.252020 7.174731 2.307193 7.768310 24 C 9.305660 7.567481 7.248440 1.377413 6.864475 25 C 10.635563 8.980048 8.574770 2.458903 5.389583 26 C 11.809495 10.034788 9.735407 3.740016 4.831800 27 C 13.046297 11.337763 10.970965 4.878486 3.509017 28 C 13.225433 11.689849 11.177904 5.072498 2.596077 29 C 12.197634 10.807784 10.191620 4.225047 3.510715 30 C 10.868233 9.433797 8.851370 2.839464 4.834405 31 C 14.588763 13.099155 12.550672 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584421 16.196225 33 H 2.150754 3.226493 2.129907 7.328677 14.507684 34 H 5.889647 4.234804 4.478545 4.133278 11.245698 35 H 7.476212 6.945004 6.585430 5.462173 10.934923 36 H 6.035504 4.889719 4.040665 2.560897 9.709130 37 H 10.047586 8.027828 8.066935 3.350035 7.731952 38 H 11.843737 9.940945 9.778416 4.093744 5.635767 39 H 13.956269 12.175588 11.874120 5.844510 3.486047 40 H 12.523176 11.289848 10.572936 4.860289 3.488925 41 H 10.092454 8.809178 8.125907 2.464081 5.654172 42 H 3.931476 3.305228 2.068794 4.940717 12.119323 43 H 4.148919 2.782562 2.084950 5.094641 12.401774 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617668 1.516418 0.000000 15 C 4.669382 4.121855 2.677887 1.554085 0.000000 16 C 5.076655 5.054667 3.893787 2.587352 1.485037 17 C 5.804673 5.750661 4.986982 3.821155 2.457553 18 C 6.367286 5.878478 5.296792 4.361678 2.818461 19 C 5.790371 4.924667 4.472740 3.852773 2.412781 20 C 4.842346 3.857270 3.148129 2.661753 1.475208 21 C 5.490170 4.794196 2.596799 1.472554 1.574314 22 C 6.620572 6.175858 3.877934 2.617416 2.674255 23 C 8.505919 8.401523 6.079232 4.784840 4.870480 24 C 8.805466 8.377702 6.027457 4.829451 4.733786 25 C 10.207314 9.648566 7.302171 6.183552 5.979419 26 C 11.287302 10.867338 8.478209 7.327596 7.201181 27 C 12.581956 12.060362 9.681342 8.578761 8.381050 28 C 12.897486 12.167672 9.859689 8.845016 8.525960 29 C 11.973638 11.100829 8.876566 7.932147 7.531743 30 C 10.607205 9.795981 7.550113 6.561637 6.195919 31 C 14.298457 13.507458 11.221010 10.243215 9.889699 32 H 1.080210 3.134448 4.462126 4.884479 5.443160 33 H 3.150011 1.080287 2.876186 4.058929 4.419189 34 H 5.158961 5.481573 4.171698 2.768380 2.226661 35 H 7.438313 6.928347 6.317247 5.342631 3.791067 36 H 5.962893 4.893759 2.760786 2.185908 2.209894 37 H 9.275910 9.324068 7.023686 5.725012 5.841735 38 H 11.208078 10.977472 8.574752 7.378832 7.371373 39 H 13.433037 12.999608 10.596343 9.473773 9.322399 40 H 12.409217 11.385424 9.264902 8.416919 7.934607 41 H 9.933491 8.985725 6.839078 5.935692 5.484839 42 H 4.143982 2.665994 1.087397 2.175499 2.896545 43 H 3.893550 3.176323 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726959 4.044955 3.616469 2.649925 22 C 3.095911 4.133869 4.643437 4.573459 3.880564 23 C 4.720563 5.567113 6.300258 6.604453 6.139453 24 C 4.841452 5.576962 5.999940 6.180778 5.785548 25 C 6.105057 6.668323 6.902499 7.107736 6.857854 26 C 7.184194 7.737097 8.085371 8.398107 8.165706 27 C 8.393842 8.844613 9.059876 9.373599 9.231182 28 C 8.669914 9.021847 9.011151 9.236477 9.178260 29 C 7.809809 8.134476 7.976028 8.089106 8.044966 30 C 6.494081 6.916438 6.853559 6.941270 6.801733 31 C 10.038466 10.319824 10.226136 10.455882 10.464146 32 H 5.612710 6.269265 6.959904 6.533137 5.690495 33 H 5.522180 6.127740 6.006433 4.885315 3.868628 34 H 1.082889 2.109502 3.402441 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160755 3.330644 36 H 3.478941 4.381289 4.359029 3.684829 2.728062 37 H 5.538024 6.326393 7.149650 7.561300 7.141942 38 H 7.236462 7.864337 8.396455 8.771416 8.475791 39 H 9.260465 9.713326 10.000812 10.371251 10.228814 40 H 8.305089 8.541679 8.202148 8.234295 8.265154 41 H 5.936150 6.332391 6.118610 6.072581 5.934871 42 H 4.305813 5.242897 5.254457 4.231880 2.933981 43 H 4.676037 5.872257 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097034 4.721657 3.024829 2.507392 1.400824 27 C 7.281679 5.973541 4.407830 3.778586 2.421881 28 C 7.448811 6.305959 5.209431 4.268415 2.793507 29 C 6.486409 5.516679 4.953248 3.764001 2.421446 30 C 5.125058 4.130578 3.771791 2.484877 1.400292 31 C 8.829908 7.726985 6.623697 5.706799 4.231903 32 H 6.320219 7.339354 9.052709 9.475911 10.908690 33 H 4.999404 6.450241 8.783481 8.595312 9.769734 34 H 2.968769 3.076147 4.279146 4.701663 6.052649 35 H 4.842936 5.244580 6.654015 6.264954 6.981839 36 H 1.085542 2.129428 4.483872 3.906920 4.937878 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291930 4.839898 2.725374 2.734147 2.161375 39 H 8.227245 6.869129 5.071574 4.655328 3.406622 40 H 6.949364 6.155326 5.896412 4.634549 3.406265 41 H 4.466919 3.730113 4.035692 2.673466 2.145541 42 H 2.752522 4.145137 6.480886 6.199318 7.341431 43 H 3.077335 4.102060 6.081188 6.113105 7.381801 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926383 13.249435 13.639024 12.769217 11.391952 33 H 11.047020 12.169973 12.157118 11.016448 9.767270 34 H 6.985948 8.266517 8.714469 7.997208 6.665122 35 H 8.114375 8.972854 8.842772 7.825077 6.828462 36 H 6.256494 7.319966 7.303551 6.217664 4.927890 37 H 2.914790 4.248418 5.283671 5.309349 4.310937 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599621 9.713052 9.737732 8.653310 7.387265 43 H 8.470755 9.682908 9.934988 9.031892 7.721381 31 32 33 34 35 31 C 0.000000 32 H 15.054176 0.000000 33 H 13.448195 4.165531 0.000000 34 H 10.112832 5.561700 6.092766 0.000000 35 H 9.972573 8.003780 6.997629 4.185578 0.000000 36 H 8.622639 6.889621 4.865453 3.979350 5.083133 37 H 6.626403 9.743002 9.761305 4.968416 7.445118 38 H 4.587856 11.772494 11.255812 6.877740 8.490628 39 H 2.672164 14.060653 13.148285 9.052557 9.897697 40 H 2.673249 13.250263 11.202928 8.612477 7.985648 41 H 4.602988 10.766427 8.885864 6.258047 6.131393 42 H 11.045235 5.193493 2.568674 4.792612 6.215871 43 H 11.294526 4.798117 3.534782 4.763702 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605904 2.255504 0.000000 39 H 8.319488 4.703004 2.462461 0.000000 40 H 6.540991 6.331139 4.957396 4.298186 0.000000 41 H 4.124322 4.781611 4.293615 4.957497 2.485961 42 H 2.492204 7.489580 8.827444 10.680030 8.921697 43 H 3.227043 6.963873 8.499324 10.550165 9.473372 41 42 43 41 H 0.000000 42 H 6.571566 0.000000 43 H 7.097906 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256893 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7051343008 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000015 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1043 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2653. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2852 1709. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001502 -0.000000413 0.000000029 2 9 -0.000000502 -0.000001996 0.000000437 3 9 -0.000001629 0.000001362 -0.000000045 4 8 0.000001032 0.000000703 -0.000000206 5 1 0.000001132 0.000000946 -0.000000315 6 7 -0.000000708 0.000002552 -0.000000436 7 7 0.000000608 0.000001793 -0.000000442 8 7 -0.000000214 0.000002183 -0.000000309 9 7 0.000000326 -0.000000133 -0.000000002 10 7 -0.000000195 -0.000002308 0.000000309 11 6 0.000000286 0.000001974 -0.000000339 12 6 -0.000000593 0.000002454 -0.000000335 13 6 -0.000000046 0.000001987 -0.000000346 14 6 0.000000325 0.000001209 -0.000000219 15 6 -0.000000479 0.000000046 -0.000000009 16 6 -0.000000421 -0.000000544 0.000000051 17 6 -0.000000914 -0.000000956 0.000000215 18 6 -0.000001786 -0.000001277 0.000000437 19 6 -0.000002290 -0.000000018 0.000000194 20 6 -0.000001410 0.000000577 0.000000091 21 6 -0.000000094 0.000000582 0.000000060 22 6 0.000000469 0.000000046 -0.000000127 23 6 0.000001577 -0.000000964 -0.000000086 24 6 0.000000796 -0.000000905 -0.000000020 25 6 0.000000593 -0.000001075 0.000000179 26 6 0.000001288 -0.000001592 0.000000190 27 6 0.000001114 -0.000001808 0.000000245 28 6 0.000000195 -0.000001810 0.000000135 29 6 -0.000000535 -0.000001161 0.000000313 30 6 -0.000000292 -0.000000871 0.000000156 31 6 -0.000000064 -0.000001887 0.000000582 32 1 0.000000607 0.000001891 -0.000000412 33 1 -0.000001352 0.000002903 -0.000000351 34 1 0.000000499 -0.000000821 0.000000078 35 1 -0.000002108 -0.000001636 0.000000494 36 1 -0.000000537 0.000001092 -0.000000138 37 1 0.000002181 -0.000001323 -0.000000003 38 1 0.000002002 -0.000001693 0.000000107 39 1 0.000001609 -0.000002232 0.000000239 40 1 -0.000001176 -0.000001061 0.000000287 41 1 -0.000000759 -0.000000488 0.000000099 42 1 -0.000000612 0.000002286 -0.000000313 43 1 0.000000573 0.000002384 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002903 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000070 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= 2.91D-11 DEPred=-1.76D-12 R=-1.66D+01 Trust test=-1.66D+01 RLast= 3.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.30615697D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.10104 0.89896 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 -0.00000 -0.00000 0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04145 0.00000 0.00000 -0.00000 0.00000 2.04145 R18 2.86561 -0.00000 -0.00000 -0.00000 -0.00000 2.86561 R19 2.05488 0.00000 0.00000 -0.00000 0.00000 2.05488 R20 2.06683 0.00000 0.00000 -0.00000 0.00000 2.06683 R21 2.93679 -0.00000 -0.00000 -0.00000 -0.00000 2.93679 R22 2.78272 0.00000 0.00000 0.00000 0.00000 2.78272 R23 2.80631 0.00000 0.00000 -0.00000 0.00000 2.80631 R24 2.78774 0.00000 0.00000 -0.00000 0.00000 2.78774 R25 2.97502 0.00000 0.00000 0.00000 0.00000 2.97502 R26 2.54363 0.00000 -0.00000 -0.00000 -0.00000 2.54363 R27 2.04636 0.00000 0.00000 -0.00000 0.00000 2.04636 R28 2.75239 -0.00000 -0.00000 0.00000 -0.00000 2.75239 R29 2.53602 -0.00000 0.00000 0.00000 0.00000 2.53602 R30 2.05640 -0.00000 -0.00000 0.00000 0.00000 2.05640 R31 2.51117 0.00000 0.00000 -0.00000 0.00000 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2.62697 D73 2.72278 0.00000 0.00000 0.00000 0.00000 2.72278 D74 -0.25484 -0.00000 0.00000 0.00000 0.00000 -0.25484 D75 -0.14203 0.00000 -0.00000 -0.00000 -0.00000 -0.14203 D76 2.98686 -0.00000 -0.00000 -0.00000 -0.00000 2.98686 D77 1.17457 0.00000 -0.00000 -0.00000 -0.00000 1.17457 D78 -1.97972 0.00000 -0.00000 -0.00000 -0.00000 -1.97973 D79 -2.75467 0.00000 -0.00000 -0.00000 -0.00000 -2.75467 D80 0.37422 0.00000 -0.00000 -0.00000 -0.00000 0.37421 D81 0.01156 -0.00000 0.00000 0.00000 0.00000 0.01156 D82 -3.13829 -0.00000 -0.00000 0.00000 -0.00000 -3.13829 D83 -3.12484 0.00000 0.00000 0.00000 0.00000 -3.12484 D84 0.00850 0.00000 0.00000 -0.00000 0.00000 0.00850 D85 -3.00782 0.00000 0.00002 -0.00000 0.00002 -3.00780 D86 0.13449 0.00000 0.00002 -0.00000 0.00002 0.13450 D87 0.14238 0.00000 0.00002 -0.00000 0.00002 0.14240 D88 -2.99850 0.00000 0.00002 -0.00000 0.00002 -2.99848 D89 -3.13342 -0.00000 0.00000 0.00000 0.00000 -3.13342 D90 0.01828 0.00000 0.00000 0.00000 0.00000 0.01828 D91 0.00746 -0.00000 0.00000 0.00000 0.00000 0.00747 D92 -3.12402 0.00000 0.00000 0.00000 0.00000 -3.12402 D93 3.13493 -0.00000 -0.00000 -0.00000 -0.00000 3.13493 D94 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D99 3.12777 -0.00000 -0.00000 -0.00000 -0.00000 3.12777 D100 -0.00892 -0.00000 -0.00000 -0.00000 -0.00000 -0.00892 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 -0.00000 -0.00000 -0.00000 3.13538 D104 -0.00335 -0.00000 -0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14120 -0.00000 0.00000 -0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.059055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584639 5.330254 7.265214 2 9 0 -1.125419 7.963660 3.821221 3 9 0 3.877708 9.621051 3.833782 4 8 0 3.100390 5.639144 4.899513 5 1 0 3.273677 5.388920 3.970150 6 7 0 5.295558 7.402832 0.961018 7 7 0 4.412873 6.002100 2.487232 8 7 0 4.967167 7.072498 3.096490 9 7 0 2.037916 7.548860 8.475190 10 7 0 -0.336809 9.378615 15.477739 11 6 0 4.632028 6.248134 1.207807 12 6 0 5.484378 7.896144 2.171184 13 6 0 4.926706 7.188458 4.545413 14 6 0 3.519862 6.944321 5.056012 15 6 0 2.407639 8.020046 4.911258 16 6 0 1.048159 7.531978 4.566385 17 6 0 0.103980 8.391342 4.139986 18 6 0 0.340274 9.823158 4.264338 19 6 0 1.629385 10.191004 4.202190 20 6 0 2.656461 9.360463 4.347689 21 6 0 3.044774 7.597286 6.287411 22 6 0 2.261850 6.935266 7.351266 23 6 0 0.958180 5.544107 8.847039 24 6 0 1.299532 6.773126 9.341385 25 6 0 0.947521 7.316333 10.666804 26 6 0 0.338383 6.517512 11.643095 27 6 0 0.004357 7.043567 12.880748 28 6 0 0.282818 8.386621 13.160062 29 6 0 0.896360 9.193149 12.195969 30 6 0 1.224979 8.657226 10.959787 31 6 0 -0.060417 8.936579 14.444087 32 1 0 4.301025 5.570795 0.434177 33 1 0 5.970550 8.826984 2.424548 34 1 0 0.817720 6.479349 4.673707 35 1 0 -0.478040 10.458572 4.597192 36 1 0 3.667900 8.390611 6.688350 37 1 0 0.377310 4.763375 9.315543 38 1 0 0.129657 5.472140 11.442428 39 1 0 -0.466107 6.422498 13.634596 40 1 0 1.110303 10.232232 12.419994 41 1 0 1.700195 9.271568 10.204332 42 1 0 5.298538 8.173784 4.816161 43 1 0 5.571036 6.420337 4.982503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112761 0.000000 3 F 5.953472 5.270520 0.000000 4 O 2.826562 4.942019 4.194710 0.000000 5 H 3.703206 5.099364 4.277194 0.977934 0.000000 6 N 7.603248 7.051540 3.896609 4.841600 4.147134 7 N 5.592798 6.024941 3.898257 2.770099 1.967944 8 N 5.644038 6.199920 2.868039 2.964835 2.542759 9 N 2.567434 5.642533 5.405690 4.190625 5.146633 10 N 9.355574 11.768535 12.385582 11.734430 12.703459 11 C 6.842606 6.551424 4.340659 4.042954 3.195920 12 C 6.909478 6.812972 2.884601 4.268632 3.796004 13 C 4.692509 6.144396 2.743051 2.420989 2.510332 14 C 3.351249 4.913491 2.964251 1.379832 1.912845 15 C 3.667890 3.697818 2.425959 2.479664 2.925497 16 C 3.524071 2.337961 3.592671 2.811663 3.146605 17 C 4.618404 1.340128 3.980825 4.138834 4.369252 18 C 5.544357 2.408805 3.569267 5.052491 5.324835 19 C 5.745520 3.563024 2.348516 4.834205 5.081097 20 C 5.089532 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858686 3.287811 2.400765 3.209202 22 C 1.744156 4.999240 4.711383 2.897270 3.853170 23 C 1.714746 5.954366 7.090688 4.492333 5.400894 24 C 2.544337 6.145728 6.715010 4.925366 5.887567 25 C 3.990143 7.181791 7.783824 6.380396 7.346502 26 C 4.704103 8.088002 9.118341 7.340035 8.292392 27 C 6.080046 9.175947 10.173194 8.675134 9.634577 28 C 6.766487 9.453887 10.071074 9.150083 10.118593 29 C 6.301431 8.702622 8.888065 8.409933 9.369519 30 C 4.984774 7.547485 7.664586 7.025163 7.983359 31 C 8.200488 10.720358 11.338250 10.581242 11.550127 32 H 7.355248 6.829653 5.304817 4.624437 3.686682 33 H 7.409141 7.283460 2.645084 4.952331 4.634899 34 H 2.936748 2.589537 4.465344 2.442850 2.777724 35 H 6.137803 2.691805 4.500753 6.010278 6.337975 36 H 3.746803 5.601663 3.115535 3.330551 4.068681 37 H 2.445986 6.533575 8.117852 5.261508 6.111749 38 H 4.425633 8.115768 9.442079 7.187690 8.107202 39 H 6.779940 9.955511 11.187288 9.467588 10.414211 40 H 7.129245 9.169720 9.041852 9.034076 9.976859 41 H 4.917898 7.102029 6.741484 6.579981 7.511047 42 H 5.279826 6.503943 2.253532 3.356069 3.545598 43 H 4.721272 6.969428 3.798880 2.592536 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624842 6.143114 0.000000 10 N 15.695937 14.237753 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431144 12 C 1.320421 2.198957 1.342420 7.192996 14.599600 13 C 3.609695 2.430552 1.454119 4.890618 12.329522 14 C 4.486903 2.878173 2.439436 3.775237 11.375943 15 C 4.932081 3.737509 3.277563 3.613907 11.001282 16 C 5.572768 4.240838 4.210741 4.032203 11.152840 17 C 6.167290 5.196790 5.145758 4.821191 11.389190 18 C 6.428431 5.860431 5.508007 5.077962 11.242617 19 C 5.632043 5.313737 4.699834 5.040472 11.474489 20 C 4.718760 4.221954 3.484200 4.549809 11.525536 21 C 5.785698 4.342543 3.762044 2.408835 9.953409 22 C 7.089236 5.399678 5.043876 1.299943 8.874827 23 C 9.190050 7.252021 7.174731 2.307193 7.768309 24 C 9.305659 7.567482 7.248440 1.377413 6.864475 25 C 10.635562 8.980049 8.574769 2.458903 5.389583 26 C 11.809493 10.034787 9.735405 3.740015 4.831800 27 C 13.046296 11.337762 10.970963 4.878486 3.509017 28 C 13.225432 11.689850 11.177903 5.072498 2.596077 29 C 12.197634 10.807786 10.191621 4.225048 3.510715 30 C 10.868233 9.433799 8.851371 2.839465 4.834405 31 C 14.588762 13.099156 12.550672 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196226 33 H 2.150754 3.226493 2.129907 7.328675 14.507683 34 H 5.889644 4.234804 4.478543 4.133281 11.245701 35 H 7.476211 6.945005 6.585430 5.462172 10.934924 36 H 6.035503 4.889720 4.040665 2.560896 9.709130 37 H 10.047586 8.027829 8.066936 3.350035 7.731951 38 H 11.843735 9.940942 9.778412 4.093742 5.635767 39 H 13.956268 12.175586 11.874116 5.844509 3.486047 40 H 12.523177 11.289851 10.572939 4.860290 3.488925 41 H 10.092455 8.809181 8.125911 2.464084 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119323 43 H 4.148919 2.782561 2.084950 5.094641 12.401775 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617668 1.516418 0.000000 15 C 4.669382 4.121854 2.677887 1.554084 0.000000 16 C 5.076654 5.054665 3.893786 2.587352 1.485037 17 C 5.804673 5.750659 4.986982 3.821155 2.457553 18 C 6.367286 5.878476 5.296792 4.361678 2.818460 19 C 5.790372 4.924666 4.472741 3.852774 2.412781 20 C 4.842347 3.857269 3.148129 2.661753 1.475209 21 C 5.490170 4.794195 2.596799 1.472554 1.574314 22 C 6.620572 6.175858 3.877934 2.617416 2.674255 23 C 8.505920 8.401522 6.079233 4.784840 4.870480 24 C 8.805466 8.377701 6.027457 4.829451 4.733786 25 C 10.207315 9.648565 7.302170 6.183552 5.979420 26 C 11.287302 10.867336 8.478205 7.327594 7.201184 27 C 12.581956 12.060360 9.681339 8.578760 8.381053 28 C 12.897486 12.167671 9.859689 8.845016 8.525960 29 C 11.973639 11.100830 8.876569 7.932148 7.531742 30 C 10.607206 9.795982 7.550116 6.561638 6.195917 31 C 14.298458 13.507457 11.221010 10.243215 9.889700 32 H 1.080210 3.134448 4.462126 4.884480 5.443160 33 H 3.150011 1.080287 2.876186 4.058927 4.419187 34 H 5.158960 5.481571 4.171697 2.768380 2.226661 35 H 7.438313 6.928346 6.317247 5.342630 3.791067 36 H 5.962894 4.893759 2.760786 2.185908 2.209894 37 H 9.275911 9.324068 7.023687 5.725012 5.841735 38 H 11.208077 10.977468 8.574744 7.378829 7.371378 39 H 13.433036 12.999604 10.596337 9.473772 9.322403 40 H 12.409219 11.385426 9.264907 8.416921 7.934605 41 H 9.933492 8.985727 6.839085 5.935694 5.484835 42 H 4.143982 2.665994 1.087397 2.175499 2.896546 43 H 3.893549 3.176323 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726960 4.044954 3.616469 2.649925 22 C 3.095912 4.133869 4.643436 4.573458 3.880563 23 C 4.720564 5.567114 6.300257 6.604452 6.139453 24 C 4.841453 5.576963 5.999940 6.180778 5.785548 25 C 6.105059 6.668325 6.902500 7.107736 6.857854 26 C 7.184201 7.737107 8.085379 8.398113 8.165709 27 C 8.393849 8.844623 9.059884 9.373604 9.231184 28 C 8.669916 9.021850 9.011151 9.236477 9.178260 29 C 7.809807 8.134471 7.976021 8.089100 8.044963 30 C 6.494077 6.916431 6.853550 6.941264 6.801729 31 C 10.038468 10.319826 10.226137 10.455882 10.464146 32 H 5.612710 6.269265 6.959904 6.533139 5.690497 33 H 5.522177 6.127736 6.006429 4.885312 3.868625 34 H 1.082889 2.109502 3.402440 3.828513 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381288 4.359028 3.684827 2.728061 37 H 5.538024 6.326393 7.149648 7.561298 7.141941 38 H 7.236474 7.864354 8.396470 8.771426 8.475796 39 H 9.260475 9.713340 10.000824 10.371259 10.228817 40 H 8.305083 8.541668 8.202134 8.234285 8.265148 41 H 5.936141 6.332376 6.118592 6.072568 5.934863 42 H 4.305813 5.242898 5.254458 4.231881 2.933981 43 H 4.676037 5.872257 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097033 4.721657 3.024830 2.507392 1.400824 27 C 7.281678 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209431 4.268415 2.793507 29 C 6.486410 5.516679 4.953248 3.764001 2.421446 30 C 5.125058 4.130578 3.771790 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320220 7.339355 9.052711 9.475912 10.908691 33 H 4.999403 6.450240 8.783480 8.595311 9.769732 34 H 2.968770 3.076148 4.279148 4.701666 6.052653 35 H 4.842935 5.244578 6.654013 6.264953 6.981840 36 H 1.085542 2.129428 4.483872 3.906919 4.937878 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291928 4.839896 2.725376 2.734146 2.161375 39 H 8.227244 6.869128 5.071574 4.655328 3.406622 40 H 6.949366 6.155327 5.896411 4.634549 3.406265 41 H 4.466921 3.730114 4.035691 2.673466 2.145541 42 H 2.752522 4.145137 6.480886 6.199318 7.341430 43 H 3.077336 4.102061 6.081189 6.113105 7.381801 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926384 13.249436 13.639025 12.769218 11.391952 33 H 11.047016 12.169969 12.157116 11.016448 9.767270 34 H 6.985957 8.266525 8.714472 7.997207 6.665119 35 H 8.114385 8.972863 8.842772 7.825067 6.828451 36 H 6.256491 7.319964 7.303551 6.217666 4.927892 37 H 2.914792 4.248419 5.283670 5.309347 4.310935 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599616 9.713048 9.737732 8.653313 7.387269 43 H 8.470749 9.682903 9.934988 9.031897 7.721386 31 32 33 34 35 31 C 0.000000 32 H 15.054177 0.000000 33 H 13.448193 4.165531 0.000000 34 H 10.112835 5.561699 6.092763 0.000000 35 H 9.972573 8.003781 6.997626 4.185578 0.000000 36 H 8.622638 6.889621 4.865452 3.979351 5.083131 37 H 6.626402 9.743004 9.761304 4.968417 7.445115 38 H 4.587856 11.772495 11.255806 6.877753 8.490645 39 H 2.672164 14.060654 13.148280 9.052567 9.897712 40 H 2.673249 13.250264 11.202930 8.612473 7.985630 41 H 4.602988 10.766427 8.885866 6.258040 6.131370 42 H 11.045235 5.193493 2.568673 4.792612 6.215871 43 H 11.294526 4.798116 3.534783 4.763701 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605899 2.255509 0.000000 39 H 8.319484 4.703005 2.462461 0.000000 40 H 6.540994 6.331136 4.957396 4.298186 0.000000 41 H 4.124328 4.781609 4.293615 4.957497 2.485961 42 H 2.492205 7.489581 8.827436 10.680025 8.921703 43 H 3.227045 6.963875 8.499313 10.550157 9.473381 41 42 43 41 H 0.000000 42 H 6.571574 0.000000 43 H 7.097917 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256893 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7051068108 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000013 0.000010 -0.000006 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1952. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1268 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1952. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2494 1721. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001536 -0.000000398 -0.000000033 2 9 -0.000000580 -0.000001993 0.000000417 3 9 -0.000001713 0.000001355 -0.000000049 4 8 0.000001056 0.000000738 -0.000000223 5 1 0.000001138 0.000000948 -0.000000296 6 7 -0.000000580 0.000002501 -0.000000406 7 7 0.000000569 0.000001822 -0.000000391 8 7 -0.000000129 0.000002114 -0.000000367 9 7 0.000000247 -0.000000170 -0.000000048 10 7 -0.000000197 -0.000002280 0.000000363 11 6 0.000000235 0.000002018 -0.000000351 12 6 -0.000000727 0.000002558 -0.000000333 13 6 -0.000000009 0.000002000 -0.000000347 14 6 0.000000263 0.000001120 -0.000000193 15 6 -0.000000548 0.000000228 -0.000000027 16 6 -0.000000273 -0.000000572 0.000000103 17 6 -0.000000857 -0.000001107 0.000000274 18 6 -0.000001850 -0.000001153 0.000000397 19 6 -0.000002150 -0.000000054 0.000000205 20 6 -0.000001378 0.000000455 0.000000095 21 6 -0.000000081 0.000000605 -0.000000029 22 6 0.000000501 0.000000067 -0.000000072 23 6 0.000001580 -0.000001006 -0.000000014 24 6 0.000000826 -0.000000787 -0.000000009 25 6 0.000000605 -0.000001083 0.000000143 26 6 0.000001220 -0.000001573 0.000000210 27 6 0.000001061 -0.000001789 0.000000212 28 6 0.000000191 -0.000001702 0.000000251 29 6 -0.000000487 -0.000001238 0.000000334 30 6 -0.000000230 -0.000000843 0.000000206 31 6 -0.000000029 -0.000002001 0.000000355 32 1 0.000000606 0.000001881 -0.000000395 33 1 -0.000001343 0.000002876 -0.000000361 34 1 0.000000486 -0.000000759 0.000000081 35 1 -0.000002155 -0.000001620 0.000000486 36 1 -0.000000564 0.000001037 -0.000000136 37 1 0.000002181 -0.000001352 0.000000009 38 1 0.000001933 -0.000001673 0.000000081 39 1 0.000001552 -0.000002214 0.000000202 40 1 -0.000001118 -0.000001094 0.000000299 41 1 -0.000000719 -0.000000527 0.000000150 42 1 -0.000000622 0.000002254 -0.000000323 43 1 0.000000555 0.000002412 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002876 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 0.000000131 RMS 0.000000025 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= -3.14D-11 DEPred=-2.06D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 3.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-9.07230798D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82518 0.17482 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60750 0.00000 -0.00000 0.00000 -0.00000 2.60750 R7 2.55952 0.00000 -0.00000 0.00000 -0.00000 2.55952 R8 2.49523 0.00000 -0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 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-0.00131 D109 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 -0.00000 0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.091787D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584639 5.330253 7.265215 2 9 0 -1.125418 7.963658 3.821218 3 9 0 3.877708 9.621052 3.833785 4 8 0 3.100391 5.639144 4.899513 5 1 0 3.273678 5.388920 3.970150 6 7 0 5.295556 7.402835 0.961019 7 7 0 4.412873 6.002100 2.487232 8 7 0 4.967167 7.072499 3.096490 9 7 0 2.037916 7.548860 8.475191 10 7 0 -0.336807 9.378617 15.477739 11 6 0 4.632028 6.248136 1.207807 12 6 0 5.484377 7.896146 2.171185 13 6 0 4.926706 7.188458 4.545414 14 6 0 3.519862 6.944321 5.056012 15 6 0 2.407639 8.020046 4.911259 16 6 0 1.048159 7.531977 4.566384 17 6 0 0.103980 8.391340 4.139984 18 6 0 0.340273 9.823157 4.264336 19 6 0 1.629384 10.191003 4.202190 20 6 0 2.656460 9.360463 4.347690 21 6 0 3.044774 7.597285 6.287411 22 6 0 2.261849 6.935265 7.351266 23 6 0 0.958181 5.544106 8.847040 24 6 0 1.299532 6.773126 9.341386 25 6 0 0.947521 7.316332 10.666805 26 6 0 0.338380 6.517513 11.643095 27 6 0 0.004354 7.043569 12.880748 28 6 0 0.282818 8.386622 13.160062 29 6 0 0.896364 9.193149 12.195970 30 6 0 1.224983 8.657225 10.959789 31 6 0 -0.060416 8.936580 14.444087 32 1 0 4.301026 5.570797 0.434177 33 1 0 5.970548 8.826986 2.424549 34 1 0 0.817721 6.479348 4.673706 35 1 0 -0.478042 10.458569 4.597189 36 1 0 3.667900 8.390610 6.688350 37 1 0 0.377311 4.763373 9.315544 38 1 0 0.129651 5.472142 11.442427 39 1 0 -0.466112 6.422501 13.634595 40 1 0 1.110310 10.232230 12.419995 41 1 0 1.700201 9.271566 10.204333 42 1 0 5.298538 8.173784 4.816162 43 1 0 5.571036 6.420337 4.982503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112763 0.000000 3 F 5.953472 5.270520 0.000000 4 O 2.826564 4.942018 4.194710 0.000000 5 H 3.703207 5.099363 4.277194 0.977934 0.000000 6 N 7.603249 7.051537 3.896610 4.841600 4.147134 7 N 5.592800 6.024940 3.898259 2.770099 1.967944 8 N 5.644039 6.199918 2.868039 2.964836 2.542759 9 N 2.567434 5.642535 5.405688 4.190625 5.146634 10 N 9.355574 11.768539 12.385579 11.734430 12.703460 11 C 6.842607 6.551421 4.340660 4.042954 3.195920 12 C 6.909479 6.812969 2.884602 4.268632 3.796004 13 C 4.692510 6.144396 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964251 1.379832 1.912845 15 C 3.667890 3.697818 2.425959 2.479665 2.925497 16 C 3.524072 2.337960 3.592671 2.811662 3.146605 17 C 4.618406 1.340128 3.980826 4.138834 4.369251 18 C 5.544358 2.408805 3.569267 5.052491 5.324835 19 C 5.745521 3.563024 2.348516 4.834205 5.081097 20 C 5.089532 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858687 3.287810 2.400765 3.209202 22 C 1.744156 4.999241 4.711383 2.897270 3.853171 23 C 1.714746 5.954368 7.090688 4.492334 5.400895 24 C 2.544337 6.145731 6.715009 4.925367 5.887567 25 C 3.990144 7.181794 7.783822 6.380397 7.346503 26 C 4.704103 8.088003 9.118339 7.340037 8.292393 27 C 6.080047 9.175949 10.173191 8.675135 9.634578 28 C 6.766488 9.453890 10.071072 9.150083 10.118594 29 C 6.301431 8.702627 8.888062 8.409933 9.369519 30 C 4.984774 7.547491 7.664583 7.025163 7.983359 31 C 8.200489 10.720362 11.338246 10.581242 11.550127 32 H 7.355249 6.829650 5.304819 4.624437 3.686683 33 H 7.409142 7.283457 2.645083 4.952331 4.634899 34 H 2.936750 2.589537 4.465344 2.442849 2.777724 35 H 6.137804 2.691805 4.500753 6.010278 6.337975 36 H 3.746803 5.601663 3.115534 3.330551 4.068681 37 H 2.445986 6.533578 8.117851 5.261509 6.111751 38 H 4.425633 8.115768 9.442077 7.187692 8.107204 39 H 6.779940 9.955512 11.187286 9.467590 10.414212 40 H 7.129245 9.169726 9.041849 9.034076 9.976858 41 H 4.917898 7.102036 6.741481 6.579981 7.511046 42 H 5.279827 6.503943 2.253532 3.356069 3.545598 43 H 4.721273 6.969428 3.798880 2.592535 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624843 6.143114 0.000000 10 N 15.695936 14.237753 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431144 12 C 1.320421 2.198957 1.342420 7.192996 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329522 14 C 4.486903 2.878174 2.439436 3.775237 11.375943 15 C 4.932080 3.737509 3.277562 3.613907 11.001282 16 C 5.572766 4.240837 4.210740 4.032204 11.152841 17 C 6.167287 5.196789 5.145756 4.821192 11.389192 18 C 6.428429 5.860430 5.508006 5.077963 11.242618 19 C 5.632041 5.313737 4.699834 5.040472 11.474489 20 C 4.718759 4.221954 3.484200 4.549809 11.525535 21 C 5.785697 4.342543 3.762044 2.408835 9.953409 22 C 7.089236 5.399679 5.043877 1.299943 8.874827 23 C 9.190051 7.252022 7.174732 2.307193 7.768310 24 C 9.305659 7.567483 7.248440 1.377413 6.864475 25 C 10.635562 8.980050 8.574769 2.458903 5.389583 26 C 11.809494 10.034788 9.735406 3.740015 4.831799 27 C 13.046296 11.337763 10.970964 4.878486 3.509017 28 C 13.225431 11.689850 11.177903 5.072498 2.596077 29 C 12.197633 10.807785 10.191620 4.225047 3.510715 30 C 10.868232 9.433798 8.851370 2.839465 4.834405 31 C 14.588761 13.099156 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196226 33 H 2.150754 3.226493 2.129907 7.328674 14.507680 34 H 5.889643 4.234803 4.478543 4.133282 11.245702 35 H 7.476208 6.945004 6.585429 5.462174 10.934926 36 H 6.035503 4.889720 4.040665 2.560896 9.709129 37 H 10.047587 8.027831 8.066937 3.350035 7.731952 38 H 11.843736 9.940945 9.778414 4.093742 5.635767 39 H 13.956268 12.175588 11.874118 5.844510 3.486047 40 H 12.523175 11.289850 10.572937 4.860290 3.488925 41 H 10.092453 8.809181 8.125909 2.464083 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119321 43 H 4.148919 2.782561 2.084950 5.094641 12.401774 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617668 1.516418 0.000000 15 C 4.669382 4.121853 2.677887 1.554085 0.000000 16 C 5.076653 5.054664 3.893786 2.587352 1.485037 17 C 5.804671 5.750657 4.986981 3.821155 2.457553 18 C 6.367284 5.878474 5.296792 4.361678 2.818460 19 C 5.790371 4.924664 4.472741 3.852774 2.412782 20 C 4.842347 3.857268 3.148129 2.661753 1.475209 21 C 5.490170 4.794195 2.596799 1.472554 1.574314 22 C 6.620573 6.175857 3.877934 2.617416 2.674255 23 C 8.505921 8.401523 6.079233 4.784841 4.870480 24 C 8.805467 8.377701 6.027457 4.829451 4.733786 25 C 10.207315 9.648565 7.302171 6.183553 5.979420 26 C 11.287303 10.867336 8.478206 7.327595 7.201184 27 C 12.581957 12.060360 9.681340 8.578760 8.381052 28 C 12.897486 12.167670 9.859688 8.845016 8.525960 29 C 11.973638 11.100828 8.876568 7.932147 7.531742 30 C 10.607206 9.795980 7.550115 6.561637 6.195917 31 C 14.298457 13.507456 11.221010 10.243214 9.889699 32 H 1.080210 3.134448 4.462126 4.884480 5.443160 33 H 3.150011 1.080287 2.876186 4.058927 4.419185 34 H 5.158959 5.481570 4.171697 2.768380 2.226661 35 H 7.438311 6.928343 6.317247 5.342630 3.791067 36 H 5.962893 4.893758 2.760786 2.185908 2.209894 37 H 9.275912 9.324069 7.023687 5.725013 5.841736 38 H 11.208079 10.977469 8.574747 7.378831 7.371378 39 H 13.433038 12.999604 10.596339 9.473772 9.322402 40 H 12.409218 11.385423 9.264905 8.416920 7.934605 41 H 9.933491 8.985725 6.839083 5.935693 5.484835 42 H 4.143982 2.665994 1.087397 2.175499 2.896546 43 H 3.893549 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726960 4.044955 3.616469 2.649925 22 C 3.095913 4.133870 4.643437 4.573459 3.880563 23 C 4.720566 5.567115 6.300259 6.604453 6.139453 24 C 4.841455 5.576965 5.999942 6.180779 5.785547 25 C 6.105060 6.668327 6.902501 7.107736 6.857853 26 C 7.184202 7.737108 8.085379 8.398112 8.165708 27 C 8.393850 8.844623 9.059884 9.373603 9.231183 28 C 8.669917 9.021852 9.011152 9.236477 9.178258 29 C 7.809808 8.134474 7.976024 8.089101 8.044962 30 C 6.494080 6.916435 6.853553 6.941265 6.801729 31 C 10.038469 10.319828 10.226138 10.455882 10.464144 32 H 5.612709 6.269263 6.959902 6.533138 5.690497 33 H 5.522175 6.127734 6.006427 4.885310 3.868624 34 H 1.082889 2.109502 3.402440 3.828513 3.433376 35 H 3.300785 2.195728 1.088200 2.160754 3.330644 36 H 3.478941 4.381289 4.359029 3.684828 2.728061 37 H 5.538025 6.326395 7.149649 7.561299 7.141941 38 H 7.236474 7.864353 8.396469 8.771425 8.475795 39 H 9.260475 9.713340 10.000823 10.371258 10.228816 40 H 8.305085 8.541672 8.202138 8.234286 8.265147 41 H 5.936144 6.332381 6.118596 6.072570 5.934863 42 H 4.305813 5.242898 5.254458 4.231882 2.933982 43 H 4.676036 5.872256 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097034 4.721657 3.024830 2.507392 1.400824 27 C 7.281678 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209431 4.268415 2.793507 29 C 6.486409 5.516679 4.953248 3.764002 2.421446 30 C 5.125058 4.130578 3.771790 2.484877 1.400292 31 C 8.829908 7.726985 6.623697 5.706799 4.231903 32 H 6.320220 7.339355 9.052712 9.475913 10.908692 33 H 4.999403 6.450240 8.783480 8.595310 9.769731 34 H 2.968770 3.076149 4.279150 4.701668 6.052654 35 H 4.842936 5.244580 6.654015 6.264955 6.981842 36 H 1.085542 2.129428 4.483871 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291928 4.839897 2.725376 2.734147 2.161375 39 H 8.227244 6.869128 5.071575 4.655329 3.406622 40 H 6.949365 6.155326 5.896411 4.634549 3.406265 41 H 4.466920 3.730114 4.035691 2.673466 2.145541 42 H 2.752522 4.145137 6.480886 6.199318 7.341430 43 H 3.077336 4.102061 6.081189 6.113106 7.381801 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249437 13.639025 12.769218 11.391952 33 H 11.047016 12.169969 12.157114 11.016446 9.767268 34 H 6.985958 8.266526 8.714474 7.997209 6.665122 35 H 8.114385 8.972863 8.842774 7.825071 6.828456 36 H 6.256491 7.319964 7.303550 6.217664 4.927891 37 H 2.914792 4.248419 5.283671 5.309348 4.310936 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599617 9.713048 9.737731 8.653311 7.387267 43 H 8.470751 9.682904 9.934988 9.031896 7.721385 31 32 33 34 35 31 C 0.000000 32 H 15.054177 0.000000 33 H 13.448191 4.165531 0.000000 34 H 10.112837 5.561698 6.092761 0.000000 35 H 9.972575 8.003779 6.997624 4.185578 0.000000 36 H 8.622637 6.889621 4.865451 3.979351 5.083133 37 H 6.626403 9.743006 9.761304 4.968419 7.445117 38 H 4.587856 11.772497 11.255807 6.877753 8.490644 39 H 2.672164 14.060656 13.148280 9.052568 9.897711 40 H 2.673248 13.250263 11.202927 8.612475 7.985636 41 H 4.602988 10.766427 8.885863 6.258042 6.131377 42 H 11.045234 5.193493 2.568673 4.792612 6.215872 43 H 11.294526 4.798116 3.534784 4.763701 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605900 2.255509 0.000000 39 H 8.319484 4.703006 2.462461 0.000000 40 H 6.540993 6.331137 4.957396 4.298185 0.000000 41 H 4.124325 4.781609 4.293615 4.957497 2.485961 42 H 2.492205 7.489581 8.827438 10.680025 8.921700 43 H 3.227045 6.963875 8.499316 10.550159 9.473379 41 42 43 41 H 0.000000 42 H 6.571571 0.000000 43 H 7.097914 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050315202 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000002 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1756. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2325 1841. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1175 223. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 1 cycles NFock= 1 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 0.000001529 -0.000000405 -0.000000089 2 9 -0.000000562 -0.000001967 0.000000490 3 9 -0.000001677 0.000001305 -0.000000182 4 8 0.000001027 0.000000742 -0.000000179 5 1 0.000001132 0.000000936 -0.000000322 6 7 -0.000000513 0.000002422 -0.000000358 7 7 0.000000428 0.000001819 -0.000000350 8 7 -0.000000142 0.000002168 -0.000000318 9 7 0.000000212 -0.000000150 0.000000113 10 7 -0.000000242 -0.000002317 0.000000395 11 6 0.000000265 0.000002076 -0.000000382 12 6 -0.000000684 0.000002532 -0.000000438 13 6 -0.000000016 0.000002020 -0.000000341 14 6 0.000000280 0.000001104 -0.000000224 15 6 -0.000000453 0.000000151 0.000000008 16 6 -0.000000322 -0.000000594 0.000000062 17 6 -0.000000954 -0.000001104 0.000000277 18 6 -0.000001684 -0.000001069 0.000000398 19 6 -0.000002156 -0.000000221 0.000000231 20 6 -0.000001516 0.000000672 0.000000085 21 6 -0.000000086 0.000000647 -0.000000068 22 6 0.000000509 -0.000000022 -0.000000109 23 6 0.000001609 -0.000000878 -0.000000016 24 6 0.000000797 -0.000000825 0.000000050 25 6 0.000000617 -0.000001079 0.000000147 26 6 0.000001425 -0.000001562 0.000000114 27 6 0.000001153 -0.000002009 0.000000210 28 6 0.000000201 -0.000001739 0.000000177 29 6 -0.000000535 -0.000001103 0.000000125 30 6 -0.000000368 -0.000000913 0.000000103 31 6 -0.000000062 -0.000001867 0.000000578 32 1 0.000000604 0.000001879 -0.000000379 33 1 -0.000001334 0.000002858 -0.000000356 34 1 0.000000493 -0.000000802 0.000000094 35 1 -0.000002165 -0.000001616 0.000000530 36 1 -0.000000548 0.000001060 -0.000000126 37 1 0.000002177 -0.000001338 -0.000000001 38 1 0.000002022 -0.000001683 0.000000120 39 1 0.000001617 -0.000002251 0.000000280 40 1 -0.000001208 -0.000001035 0.000000297 41 1 -0.000000816 -0.000000507 0.000000150 42 1 -0.000000621 0.000002262 -0.000000327 43 1 0.000000565 0.000002402 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002858 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000623 RMS 0.000000148 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= 4.68D-11 DEPred=-1.09D-12 R=-4.29D+01 Trust test=-4.29D+01 RLast= 8.17D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-5.25376752D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11304 0.88696 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 -0.00000 0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 -0.00000 0.00000 2.45654 R14 2.60293 0.00000 -0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 -0.00000 0.00000 -0.00000 0.00000 2.04130 R17 2.04145 0.00000 -0.00000 0.00000 0.00000 2.04145 R18 2.86561 -0.00000 -0.00000 -0.00000 -0.00000 2.86561 R19 2.05488 0.00000 -0.00000 0.00000 0.00000 2.05488 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.93679 0.00000 -0.00000 -0.00000 -0.00000 2.93679 R22 2.78272 -0.00000 0.00000 0.00000 0.00000 2.78272 R23 2.80631 0.00000 -0.00000 0.00000 0.00000 2.80631 R24 2.78774 0.00000 -0.00000 0.00000 0.00000 2.78774 R25 2.97502 -0.00000 -0.00000 0.00000 0.00000 2.97502 R26 2.54363 0.00000 -0.00000 -0.00000 -0.00000 2.54363 R27 2.04636 0.00000 -0.00000 0.00000 0.00000 2.04636 R28 2.75239 -0.00000 0.00000 -0.00000 0.00000 2.75239 R29 2.53602 -0.00000 -0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 -0.00000 0.00000 -0.00000 0.00000 2.05640 R31 2.51117 -0.00000 -0.00000 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-0.00131 D109 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.147688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584641 5.330254 7.265214 2 9 0 -1.125420 7.963661 3.821225 3 9 0 3.877707 9.621051 3.833780 4 8 0 3.100391 5.639144 4.899513 5 1 0 3.273677 5.388920 3.970150 6 7 0 5.295559 7.402831 0.961018 7 7 0 4.412872 6.002100 2.487231 8 7 0 4.967167 7.072498 3.096490 9 7 0 2.037917 7.548860 8.475190 10 7 0 -0.336811 9.378616 15.477738 11 6 0 4.632028 6.248134 1.207806 12 6 0 5.484380 7.896143 2.171184 13 6 0 4.926706 7.188458 4.545413 14 6 0 3.519862 6.944321 5.056012 15 6 0 2.407639 8.020046 4.911258 16 6 0 1.048159 7.531978 4.566385 17 6 0 0.103979 8.391342 4.139988 18 6 0 0.340274 9.823159 4.264341 19 6 0 1.629385 10.191004 4.202191 20 6 0 2.656460 9.360463 4.347689 21 6 0 3.044774 7.597286 6.287411 22 6 0 2.261850 6.935265 7.351265 23 6 0 0.958182 5.544106 8.847039 24 6 0 1.299533 6.773126 9.341385 25 6 0 0.947521 7.316333 10.666804 26 6 0 0.338383 6.517512 11.643095 27 6 0 0.004356 7.043568 12.880748 28 6 0 0.282817 8.386622 13.160061 29 6 0 0.896360 9.193150 12.195968 30 6 0 1.224980 8.657226 10.959787 31 6 0 -0.060419 8.936579 14.444086 32 1 0 4.301025 5.570795 0.434177 33 1 0 5.970553 8.826982 2.424547 34 1 0 0.817720 6.479349 4.673707 35 1 0 -0.478040 10.458572 4.597197 36 1 0 3.667900 8.390611 6.688350 37 1 0 0.377312 4.763374 9.315544 38 1 0 0.129656 5.472140 11.442428 39 1 0 -0.466109 6.422499 13.634595 40 1 0 1.110303 10.232232 12.419994 41 1 0 1.700196 9.271568 10.204332 42 1 0 5.298538 8.173785 4.816160 43 1 0 5.571037 6.420338 4.982503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112761 0.000000 3 F 5.953472 5.270520 0.000000 4 O 2.826562 4.942020 4.194710 0.000000 5 H 3.703206 5.099365 4.277193 0.977934 0.000000 6 N 7.603249 7.051545 3.896610 4.841601 4.147134 7 N 5.592798 6.024943 3.898256 2.770098 1.967944 8 N 5.644038 6.199922 2.868038 2.964836 2.542759 9 N 2.567434 5.642531 5.405691 4.190625 5.146633 10 N 9.355573 11.768530 12.385584 11.734430 12.703459 11 C 6.842606 6.551427 4.340658 4.042954 3.195920 12 C 6.909479 6.812976 2.884603 4.268633 3.796004 13 C 4.692509 6.144397 2.743051 2.420989 2.510332 14 C 3.351249 4.913492 2.964251 1.379832 1.912845 15 C 3.667890 3.697818 2.425959 2.479664 2.925496 16 C 3.524071 2.337960 3.592670 2.811663 3.146605 17 C 4.618404 1.340128 3.980825 4.138835 4.369252 18 C 5.544356 2.408805 3.569267 5.052491 5.324835 19 C 5.745520 3.563024 2.348516 4.834205 5.081097 20 C 5.089532 4.065813 1.350353 3.788113 4.036910 21 C 2.868366 4.858686 3.287812 2.400765 3.209202 22 C 1.744156 4.999238 4.711384 2.897270 3.853170 23 C 1.714746 5.954364 7.090689 4.492333 5.400894 24 C 2.544337 6.145725 6.715011 4.925366 5.887566 25 C 3.990143 7.181788 7.783825 6.380396 7.346502 26 C 4.704103 8.087998 9.118342 7.340035 8.292392 27 C 6.080046 9.175943 10.173195 8.675134 9.634577 28 C 6.766487 9.453882 10.071076 9.150083 10.118593 29 C 6.301431 8.702618 8.888067 8.409933 9.369519 30 C 4.984774 7.547482 7.664588 7.025163 7.983359 31 C 8.200488 10.720354 11.338251 10.581242 11.550127 32 H 7.355248 6.829656 5.304816 4.624437 3.686683 33 H 7.409142 7.283465 2.645087 4.952332 4.634900 34 H 2.936749 2.589537 4.465343 2.442850 2.777724 35 H 6.137802 2.691805 4.500753 6.010278 6.337975 36 H 3.746803 5.601661 3.115537 3.330552 4.068681 37 H 2.445986 6.533573 8.117852 5.261508 6.111749 38 H 4.425633 8.115764 9.442080 7.187690 8.107202 39 H 6.779940 9.955507 11.187290 9.467588 10.414211 40 H 7.129245 9.169716 9.041854 9.034076 9.976859 41 H 4.917899 7.102027 6.741485 6.579982 7.511047 42 H 5.279826 6.503944 2.253533 3.356070 3.545598 43 H 4.721272 6.969429 3.798881 2.592536 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191236 6.624842 6.143114 0.000000 10 N 15.695938 14.237753 13.665492 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431145 12 C 1.320421 2.198957 1.342420 7.192997 14.599602 13 C 3.609695 2.430552 1.454119 4.890618 12.329523 14 C 4.486904 2.878173 2.439436 3.775237 11.375944 15 C 4.932082 3.737508 3.277563 3.613907 11.001282 16 C 5.572770 4.240837 4.210742 4.032203 11.152839 17 C 6.167294 5.196791 5.145759 4.821189 11.389186 18 C 6.428436 5.860432 5.508009 5.077959 11.242612 19 C 5.632047 5.313737 4.699835 5.040470 11.474487 20 C 4.718762 4.221953 3.484201 4.549809 11.525536 21 C 5.785699 4.342542 3.762044 2.408835 9.953410 22 C 7.089237 5.399678 5.043877 1.299943 8.874827 23 C 9.190051 7.252020 7.174731 2.307193 7.768309 24 C 9.305660 7.567482 7.248440 1.377413 6.864475 25 C 10.635563 8.980049 8.574770 2.458903 5.389583 26 C 11.809495 10.034787 9.735405 3.740015 4.831799 27 C 13.046297 11.337762 10.970964 4.878486 3.509017 28 C 13.225434 11.689850 11.177904 5.072498 2.596077 29 C 12.197636 10.807786 10.191622 4.225048 3.510715 30 C 10.868234 9.433799 8.851372 2.839465 4.834405 31 C 14.588764 13.099156 12.550672 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196226 33 H 2.150754 3.226493 2.129907 7.328677 14.507685 34 H 5.889646 4.234803 4.478544 4.133281 11.245700 35 H 7.476215 6.945006 6.585431 5.462169 10.934917 36 H 6.035504 4.889720 4.040665 2.560896 9.709130 37 H 10.047587 8.027829 8.066936 3.350035 7.731951 38 H 11.843736 9.940943 9.778412 4.093742 5.635767 39 H 13.956269 12.175586 11.874117 5.844510 3.486046 40 H 12.523179 11.289851 10.572939 4.860290 3.488926 41 H 10.092456 8.809181 8.125911 2.464084 5.654173 42 H 3.931476 3.305228 2.068794 4.940717 12.119324 43 H 4.148918 2.782562 2.084950 5.094641 12.401775 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617669 1.516418 0.000000 15 C 4.669382 4.121855 2.677887 1.554084 0.000000 16 C 5.076655 5.054667 3.893787 2.587353 1.485037 17 C 5.804675 5.750663 4.986982 3.821155 2.457553 18 C 6.367288 5.878480 5.296792 4.361678 2.818460 19 C 5.790374 4.924669 4.472741 3.852773 2.412781 20 C 4.842347 3.857271 3.148129 2.661753 1.475209 21 C 5.490170 4.794196 2.596799 1.472554 1.574314 22 C 6.620573 6.175859 3.877934 2.617416 2.674255 23 C 8.505920 8.401523 6.079233 4.784841 4.870480 24 C 8.805467 8.377702 6.027457 4.829451 4.733786 25 C 10.207315 9.648566 7.302171 6.183553 5.979420 26 C 11.287303 10.867337 8.478206 7.327595 7.201184 27 C 12.581956 12.060361 9.681339 8.578760 8.381053 28 C 12.897487 12.167672 9.859689 8.845016 8.525960 29 C 11.973639 11.100832 8.876569 7.932148 7.531742 30 C 10.607207 9.795983 7.550116 6.561638 6.195917 31 C 14.298458 13.507459 11.221011 10.243215 9.889700 32 H 1.080210 3.134448 4.462126 4.884480 5.443160 33 H 3.150011 1.080287 2.876186 4.058928 4.419189 34 H 5.158960 5.481573 4.171698 2.768380 2.226661 35 H 7.438316 6.928350 6.317246 5.342629 3.791067 36 H 5.962894 4.893760 2.760786 2.185909 2.209894 37 H 9.275911 9.324069 7.023686 5.725012 5.841735 38 H 11.208077 10.977469 8.574745 7.378829 7.371378 39 H 13.433037 12.999605 10.596338 9.473772 9.322403 40 H 12.409219 11.385427 9.264908 8.416921 7.934605 41 H 9.933492 8.985728 6.839085 5.935694 5.484835 42 H 4.143982 2.665994 1.087397 2.175499 2.896545 43 H 3.893549 3.176322 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726959 4.044953 3.616468 2.649925 22 C 3.095912 4.133868 4.643435 4.573457 3.880563 23 C 4.720564 5.567112 6.300256 6.604452 6.139453 24 C 4.841453 5.576961 5.999938 6.180777 5.785548 25 C 6.105058 6.668323 6.902496 7.107734 6.857853 26 C 7.184200 7.737104 8.085376 8.398111 8.165708 27 C 8.393848 8.844619 9.059880 9.373602 9.231183 28 C 8.669915 9.021847 9.011147 9.236475 9.178259 29 C 7.809806 8.134468 7.976017 8.089098 8.044963 30 C 6.494077 6.916429 6.853547 6.941262 6.801729 31 C 10.038467 10.319823 10.226133 10.455880 10.464146 32 H 5.612711 6.269268 6.959907 6.533140 5.690497 33 H 5.522180 6.127741 6.006434 4.885316 3.868629 34 H 1.082889 2.109502 3.402440 3.828513 3.433376 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381287 4.359026 3.684826 2.728061 37 H 5.538024 6.326392 7.149646 7.561298 7.141941 38 H 7.236473 7.864351 8.396466 8.771424 8.475795 39 H 9.260474 9.713336 10.000820 10.371257 10.228817 40 H 8.305082 8.541665 8.202131 8.234283 8.265148 41 H 5.936141 6.332374 6.118589 6.072567 5.934864 42 H 4.305813 5.242898 5.254457 4.231881 2.933981 43 H 4.676037 5.872257 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097033 4.721657 3.024830 2.507392 1.400824 27 C 7.281678 5.973540 4.407831 3.778586 2.421881 28 C 7.448811 6.305959 5.209431 4.268415 2.793507 29 C 6.486410 5.516679 4.953248 3.764002 2.421446 30 C 5.125059 4.130578 3.771790 2.484878 1.400292 31 C 8.829909 7.726985 6.623697 5.706799 4.231903 32 H 6.320220 7.339355 9.052711 9.475912 10.908692 33 H 4.999405 6.450242 8.783481 8.595312 9.769734 34 H 2.968770 3.076149 4.279148 4.701666 6.052653 35 H 4.842933 5.244576 6.654011 6.264950 6.981835 36 H 1.085542 2.129428 4.483872 3.906919 4.937878 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291928 4.839896 2.725376 2.734146 2.161375 39 H 8.227244 6.869128 5.071574 4.655328 3.406622 40 H 6.949366 6.155327 5.896411 4.634550 3.406265 41 H 4.466921 3.730115 4.035691 2.673466 2.145541 42 H 2.752522 4.145137 6.480886 6.199318 7.341431 43 H 3.077335 4.102061 6.081189 6.113105 7.381801 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249436 13.639025 12.769218 11.391953 33 H 11.047018 12.169971 12.157118 11.016450 9.767272 34 H 6.985956 8.266524 8.714472 7.997207 6.665119 35 H 8.114380 8.972857 8.842767 7.825062 6.828446 36 H 6.256492 7.319964 7.303551 6.217666 4.927893 37 H 2.914792 4.248419 5.283670 5.309347 4.310935 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599617 9.713049 9.737733 8.653314 7.387269 43 H 8.470750 9.682904 9.934989 9.031898 7.721387 31 32 33 34 35 31 C 0.000000 32 H 15.054178 0.000000 33 H 13.448195 4.165531 0.000000 34 H 10.112834 5.561699 6.092765 0.000000 35 H 9.972567 8.003784 6.997631 4.185578 0.000000 36 H 8.622639 6.889622 4.865453 3.979351 5.083129 37 H 6.626402 9.743004 9.761305 4.968418 7.445112 38 H 4.587856 11.772495 11.255807 6.877753 8.490641 39 H 2.672164 14.060655 13.148282 9.052567 9.897706 40 H 2.673249 13.250264 11.202932 8.612473 7.985625 41 H 4.602988 10.766428 8.885868 6.258040 6.131366 42 H 11.045236 5.193493 2.568673 4.792613 6.215870 43 H 11.294527 4.798116 3.534782 4.763702 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605899 2.255509 0.000000 39 H 8.319485 4.703005 2.462461 0.000000 40 H 6.540995 6.331137 4.957396 4.298185 0.000000 41 H 4.124328 4.781609 4.293615 4.957497 2.485961 42 H 2.492205 7.489581 8.827437 10.680025 8.921703 43 H 3.227045 6.963875 8.499314 10.550158 9.473381 41 42 43 41 H 0.000000 42 H 6.571574 0.000000 43 H 7.097917 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256893 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050773130 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2682. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2239 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3293 2688. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 2 cycles NFock= 2 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 0.000001504 -0.000000453 -0.000000051 2 9 -0.000000469 -0.000001995 0.000000378 3 9 -0.000001544 0.000001391 -0.000000021 4 8 0.000001009 0.000000757 -0.000000198 5 1 0.000001166 0.000000939 -0.000000332 6 7 -0.000000695 0.000002522 -0.000000317 7 7 0.000000632 0.000001656 -0.000000388 8 7 -0.000000088 0.000002152 -0.000000273 9 7 0.000000197 -0.000000142 0.000000174 10 7 -0.000000154 -0.000002247 0.000000392 11 6 0.000000304 0.000002119 -0.000000425 12 6 -0.000000772 0.000002590 -0.000000489 13 6 -0.000000009 0.000001991 -0.000000343 14 6 0.000000316 0.000001028 -0.000000228 15 6 -0.000000462 0.000000202 0.000000104 16 6 -0.000000327 -0.000000617 0.000000131 17 6 -0.000001016 -0.000000998 0.000000231 18 6 -0.000001675 -0.000001077 0.000000323 19 6 -0.000002186 -0.000000343 0.000000285 20 6 -0.000001659 0.000000731 0.000000013 21 6 -0.000000078 0.000000639 -0.000000121 22 6 0.000000460 -0.000000029 -0.000000124 23 6 0.000001605 -0.000000849 0.000000007 24 6 0.000000789 -0.000000842 0.000000035 25 6 0.000000598 -0.000001087 0.000000133 26 6 0.000001288 -0.000001513 0.000000026 27 6 0.000001007 -0.000002124 0.000000112 28 6 0.000000233 -0.000001749 0.000000128 29 6 -0.000000323 -0.000001072 0.000000065 30 6 -0.000000237 -0.000001007 0.000000123 31 6 -0.000000180 -0.000001848 0.000000762 32 1 0.000000608 0.000001877 -0.000000370 33 1 -0.000001367 0.000002873 -0.000000343 34 1 0.000000488 -0.000000837 0.000000096 35 1 -0.000002169 -0.000001635 0.000000478 36 1 -0.000000529 0.000001072 -0.000000108 37 1 0.000002199 -0.000001323 -0.000000015 38 1 0.000001942 -0.000001641 0.000000113 39 1 0.000001539 -0.000002226 0.000000289 40 1 -0.000001130 -0.000001028 0.000000343 41 1 -0.000000753 -0.000000526 0.000000185 42 1 -0.000000620 0.000002278 -0.000000314 43 1 0.000000560 0.000002393 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002873 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 0.000000439 RMS 0.000000082 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= -4.96D-11 DEPred=-1.15D-11 R= 4.32D+00 Trust test= 4.32D+00 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-8.60909266D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.94207 0.05793 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 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-0.00000 -0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 0.00000 -0.00000 0.00000 0.00000 3.14121 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 0.00000 0.00000 0.00089 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 0.000020 0.000004 NO Predicted change in Energy=-2.075639D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584615 5.330261 7.265209 2 9 0 -1.125405 7.963654 3.821167 3 9 0 3.877721 9.621059 3.833811 4 8 0 3.100384 5.639146 4.899514 5 1 0 3.273685 5.388918 3.970155 6 7 0 5.295543 7.402842 0.961027 7 7 0 4.412893 6.002089 2.487242 8 7 0 4.967170 7.072497 3.096500 9 7 0 2.037908 7.548861 8.475192 10 7 0 -0.336772 9.378607 15.477757 11 6 0 4.632038 6.248129 1.207817 12 6 0 5.484359 7.896155 2.171193 13 6 0 4.926705 7.188456 4.545423 14 6 0 3.519858 6.944322 5.056017 15 6 0 2.407636 8.020049 4.911258 16 6 0 1.048161 7.531979 4.566370 17 6 0 0.103987 8.391340 4.139950 18 6 0 0.340277 9.823157 4.264298 19 6 0 1.629388 10.191005 4.202170 20 6 0 2.656463 9.360467 4.347692 21 6 0 3.044764 7.597287 6.287413 22 6 0 2.261835 6.935268 7.351265 23 6 0 0.958158 5.544113 8.847036 24 6 0 1.299520 6.773128 9.341386 25 6 0 0.947517 7.316332 10.666808 26 6 0 0.338388 6.517510 11.643103 27 6 0 0.004372 7.043562 12.880759 28 6 0 0.282833 8.386617 13.160072 29 6 0 0.896365 9.193147 12.195975 30 6 0 1.224975 8.657226 10.959790 31 6 0 -0.060392 8.936572 14.444102 32 1 0 4.301045 5.570785 0.434188 33 1 0 5.970514 8.827004 2.424556 34 1 0 0.817721 6.479350 4.673694 35 1 0 -0.478044 10.458570 4.597134 36 1 0 3.667890 8.390611 6.688354 37 1 0 0.377283 4.763384 9.315538 38 1 0 0.129664 5.472137 11.442437 39 1 0 -0.466084 6.422491 13.634611 40 1 0 1.110309 10.232230 12.419999 41 1 0 1.700184 9.271570 10.204331 42 1 0 5.298539 8.173781 4.816174 43 1 0 5.571031 6.420332 4.982514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112768 0.000000 3 F 5.953468 5.270524 0.000000 4 O 2.826567 4.942010 4.194712 0.000000 5 H 3.703212 5.099358 4.277204 0.977934 0.000000 6 N 7.603242 7.051488 3.896613 4.841593 4.147126 7 N 5.592806 6.024935 3.898282 2.770102 1.967945 8 N 5.644041 6.199901 2.868047 2.964834 2.542755 9 N 2.567434 5.642566 5.405677 4.190625 5.146636 10 N 9.355574 11.768608 12.385565 11.734429 12.703461 11 C 6.842607 6.551395 4.340679 4.042951 3.195917 12 C 6.909473 6.812926 2.884594 4.268626 3.795996 13 C 4.692514 6.144389 2.743049 2.420989 2.510328 14 C 3.351252 4.913488 2.964250 1.379831 1.912845 15 C 3.667889 3.697818 2.425959 2.479665 2.925503 16 C 3.524072 2.337960 3.592674 2.811659 3.146608 17 C 4.618410 1.340128 3.980829 4.138828 4.369250 18 C 5.544363 2.408805 3.569268 5.052488 5.324836 19 C 5.745524 3.563024 2.348516 4.834205 5.081100 20 C 5.089531 4.065813 1.350353 3.788113 4.036917 21 C 2.868367 4.858694 3.287801 2.400765 3.209203 22 C 1.744156 4.999257 4.711374 2.897271 3.853173 23 C 1.714746 5.954391 7.090681 4.492336 5.400899 24 C 2.544337 6.145765 6.714999 4.925368 5.887570 25 C 3.990143 7.181840 7.783811 6.380397 7.346505 26 C 4.704103 8.088059 9.118329 7.340036 8.292394 27 C 6.080047 9.176011 10.173180 8.675134 9.634579 28 C 6.766488 9.453951 10.071058 9.150082 10.118595 29 C 6.301430 8.702679 8.888047 8.409932 9.369521 30 C 4.984773 7.547534 7.664569 7.025162 7.983360 31 C 8.200489 10.720428 11.338233 10.581242 11.550129 32 H 7.355250 6.829628 5.304843 4.624435 3.686680 33 H 7.409133 7.283403 2.645053 4.952323 4.634890 34 H 2.936748 2.589536 4.465349 2.442845 2.777727 35 H 6.137813 2.691804 4.500753 6.010277 6.337976 36 H 3.746804 5.601672 3.115517 3.330551 4.068681 37 H 2.445986 6.533598 8.117845 5.261512 6.111755 38 H 4.425634 8.115824 9.442069 7.187691 8.107205 39 H 6.779941 9.955580 11.187276 9.467588 10.414213 40 H 7.129244 9.169775 9.041832 9.034075 9.976860 41 H 4.917897 7.102069 6.741464 6.579981 7.511048 42 H 5.279830 6.503941 2.253525 3.356069 3.545595 43 H 4.721278 6.969421 3.798878 2.592535 2.714127 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191226 6.624848 6.143112 0.000000 10 N 15.695925 14.237755 13.665485 7.617282 0.000000 11 C 1.354439 1.321170 2.087827 7.825354 15.431143 12 C 1.320421 2.198957 1.342420 7.192986 14.599585 13 C 3.609695 2.430551 1.454119 4.890616 12.329512 14 C 4.486896 2.878179 2.439435 3.775236 11.375940 15 C 4.932066 3.737523 3.277562 3.613910 11.001289 16 C 5.572740 4.240845 4.210733 4.032218 11.152867 17 C 6.167246 5.196791 5.145743 4.821218 11.389242 18 C 6.428389 5.860434 5.507996 5.077992 11.242673 19 C 5.632011 5.313746 4.699828 5.040489 11.474521 20 C 4.718743 4.221969 3.484201 4.549812 11.525543 21 C 5.785689 4.342549 3.762044 2.408835 9.953407 22 C 7.089228 5.399684 5.043877 1.299943 8.874826 23 C 9.190044 7.252028 7.174733 2.307193 7.768311 24 C 9.305651 7.567488 7.248439 1.377413 6.864476 25 C 10.635553 8.980054 8.574767 2.458902 5.389583 26 C 11.809485 10.034791 9.735401 3.740014 4.831801 27 C 13.046286 11.337766 10.970958 4.878485 3.509018 28 C 13.225422 11.689853 11.177898 5.072497 2.596077 29 C 12.197623 10.807789 10.191616 4.225047 3.510715 30 C 10.868223 9.433803 8.851368 2.839464 4.834405 31 C 14.588752 13.099159 12.550666 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584424 16.196229 33 H 2.150754 3.226493 2.129907 7.328659 14.507659 34 H 5.889620 4.234810 4.478537 4.133292 11.245725 35 H 7.476166 6.945008 6.585419 5.462212 10.935001 36 H 6.035496 4.889725 4.040664 2.560894 9.709122 37 H 10.047580 8.027837 8.066938 3.350035 7.731954 38 H 11.843727 9.940946 9.778408 4.093741 5.635768 39 H 13.956259 12.175589 11.874112 5.844508 3.486048 40 H 12.523165 11.289855 10.572934 4.860289 3.488925 41 H 10.092444 8.809187 8.125908 2.464083 5.654172 42 H 3.931477 3.305229 2.068794 4.940714 12.119311 43 H 4.148924 2.782551 2.084950 5.094639 12.401761 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539446 0.000000 14 C 4.065743 3.617659 1.516418 0.000000 15 C 4.669383 4.121836 2.677889 1.554086 0.000000 16 C 5.076645 5.054637 3.893784 2.587351 1.485036 17 C 5.804653 5.750619 4.986977 3.821153 2.457553 18 C 6.367268 5.878436 5.296791 4.361679 2.818461 19 C 5.790365 4.924633 4.472742 3.852776 2.412783 20 C 4.842350 3.857247 3.148131 2.661754 1.475209 21 C 5.490169 4.794186 2.596800 1.472554 1.574313 22 C 6.620572 6.175849 3.877935 2.617417 2.674256 23 C 8.505921 8.401516 6.079235 4.784842 4.870482 24 C 8.805466 8.377692 6.027456 4.829451 4.733790 25 C 10.207314 9.648555 7.302167 6.183552 5.979425 26 C 11.287302 10.867325 8.478200 7.327593 7.201190 27 C 12.581955 12.060348 9.681332 8.578758 8.381059 28 C 12.897485 12.167658 9.859681 8.845014 8.525966 29 C 11.973638 11.100817 8.876563 7.932146 7.531746 30 C 10.607205 9.795970 7.550112 6.561636 6.195920 31 C 14.298457 13.507443 11.221002 10.243212 9.889706 32 H 1.080210 3.134448 4.462125 4.884481 5.443166 33 H 3.150011 1.080287 2.876188 4.058915 4.419159 34 H 5.158952 5.481548 4.171694 2.768378 2.226661 35 H 7.438294 6.928306 6.317249 5.342634 3.791069 36 H 5.962893 4.893750 2.760787 2.185907 2.209893 37 H 9.275912 9.324063 7.023689 5.725014 5.841736 38 H 11.208076 10.977458 8.574739 7.378828 7.371384 39 H 13.433036 12.999593 10.596330 9.473770 9.322411 40 H 12.409217 11.385412 9.264901 8.416918 7.934608 41 H 9.933491 8.985715 6.839082 5.935693 5.484835 42 H 4.143983 2.665995 1.087397 2.175500 2.896549 43 H 3.893546 3.176333 1.093718 2.118320 3.545595 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636793 3.726967 4.044965 3.616476 2.649924 22 C 3.095919 4.133884 4.643453 4.573468 3.880564 23 C 4.720573 5.567132 6.300276 6.604462 6.139453 24 C 4.841468 5.576992 5.999970 6.180795 5.785550 25 C 6.105078 6.668362 6.902539 7.107758 6.857858 26 C 7.184224 7.737150 8.085423 8.398138 8.165715 27 C 8.393874 8.844669 9.059933 9.373632 9.231190 28 C 8.669940 9.021896 9.011201 9.236506 9.178265 29 C 7.809827 8.134512 7.976067 8.089126 8.044967 30 C 6.494095 6.916468 6.853591 6.941286 6.801732 31 C 10.038494 10.319876 10.226191 10.455913 10.464152 32 H 5.612706 6.269250 6.959892 6.533136 5.690505 33 H 5.522139 6.127684 6.006375 4.885262 3.868588 34 H 1.082889 2.109502 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478943 4.381297 4.359041 3.684836 2.728059 37 H 5.538032 6.326410 7.149664 7.561307 7.141941 38 H 7.236497 7.864395 8.396512 8.771451 8.475802 39 H 9.260502 9.713389 10.000875 10.371289 10.228825 40 H 8.305102 8.541708 8.202180 8.234310 8.265151 41 H 5.936154 6.332406 6.118627 6.072587 5.934863 42 H 4.305813 5.242898 5.254462 4.231886 2.933985 43 H 4.676034 5.872253 6.281388 5.510305 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586846 2.540166 1.475033 0.000000 26 C 6.097032 4.721656 3.024831 2.507392 1.400824 27 C 7.281677 5.973540 4.407832 3.778586 2.421881 28 C 7.448809 6.305958 5.209431 4.268415 2.793507 29 C 6.486408 5.516678 4.953247 3.764001 2.421446 30 C 5.125057 4.130578 3.771789 2.484877 1.400292 31 C 8.829907 7.726985 6.623698 5.706800 4.231904 32 H 6.320221 7.339356 9.052713 9.475915 10.908694 33 H 4.999388 6.450227 8.783469 8.595296 9.769716 34 H 2.968770 3.076153 4.279156 4.701679 6.052669 35 H 4.842950 5.244601 6.654038 6.264993 6.981893 36 H 1.085543 2.129428 4.483871 3.906917 4.937874 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291927 4.839896 2.725379 2.734147 2.161375 39 H 8.227242 6.869128 5.071577 4.655329 3.406622 40 H 6.949364 6.155326 5.896410 4.634549 3.406265 41 H 4.466920 3.730114 4.035689 2.673466 2.145541 42 H 2.752524 4.145138 6.480887 6.199316 7.341425 43 H 3.077338 4.102063 6.081191 6.113104 7.381795 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407872 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724330 32 H 11.926387 13.249439 13.639028 12.769220 11.391955 33 H 11.047000 12.169951 12.157095 11.016427 9.767251 34 H 6.985977 8.266547 8.714493 7.997224 6.665134 35 H 8.114444 8.972929 8.842841 7.825131 6.828507 36 H 6.256486 7.319958 7.303545 6.217660 4.927888 37 H 2.914795 4.248421 5.283671 5.309347 4.310934 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872800 3.406317 2.153767 1.084275 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599609 9.713039 9.737723 8.653306 7.387263 43 H 8.470740 9.682892 9.934978 9.031889 7.721381 31 32 33 34 35 31 C 0.000000 32 H 15.054181 0.000000 33 H 13.448171 4.165531 0.000000 34 H 10.112858 5.561695 6.092732 0.000000 35 H 9.972647 8.003765 6.997571 4.185577 0.000000 36 H 8.622632 6.889623 4.865438 3.979351 5.083151 37 H 6.626404 9.743007 9.761295 4.968425 7.445137 38 H 4.587857 11.772497 11.255791 6.877774 8.490701 39 H 2.672165 14.060658 13.148262 9.052592 9.897781 40 H 2.673249 13.250266 11.202908 8.612489 7.985695 41 H 4.602989 10.766429 8.885846 6.258049 6.131420 42 H 11.045225 5.193494 2.568674 4.792612 6.215879 43 H 11.294514 4.798110 3.534799 4.763697 7.283350 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605894 2.255514 0.000000 39 H 8.319478 4.703009 2.462462 0.000000 40 H 6.540989 6.331136 4.957396 4.298186 0.000000 41 H 4.124325 4.781607 4.293615 4.957498 2.485961 42 H 2.492206 7.489582 8.827429 10.680015 8.921695 43 H 3.227048 6.963878 8.499303 10.550144 9.473373 41 42 43 41 H 0.000000 42 H 6.571571 0.000000 43 H 7.097915 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256884 0.0636731 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7045187704 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000024 0.000017 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1043 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1755. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2137 414. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001513 -0.000000312 -0.000000215 2 9 -0.000000731 -0.000002027 0.000000432 3 9 -0.000001892 0.000001313 -0.000000050 4 8 0.000001161 0.000000720 -0.000000281 5 1 0.000001050 0.000000946 -0.000000254 6 7 -0.000000308 0.000002461 -0.000000443 7 7 0.000000486 0.000001904 -0.000000347 8 7 -0.000000105 0.000002095 -0.000000452 9 7 0.000000249 -0.000000263 -0.000000202 10 7 -0.000000272 -0.000002296 0.000000351 11 6 0.000000074 0.000002008 -0.000000267 12 6 -0.000000831 0.000002584 -0.000000248 13 6 0.000000013 0.000002039 -0.000000298 14 6 0.000000140 0.000001231 -0.000000048 15 6 -0.000000557 0.000000267 -0.000000225 16 6 -0.000000223 -0.000000522 0.000000083 17 6 -0.000000721 -0.000001312 0.000000313 18 6 -0.000001897 -0.000001171 0.000000392 19 6 -0.000001954 0.000000164 0.000000148 20 6 -0.000001281 0.000000202 0.000000192 21 6 -0.000000101 0.000000606 0.000000022 22 6 0.000000666 0.000000103 0.000000023 23 6 0.000001703 -0.000001028 0.000000020 24 6 0.000000782 -0.000000668 0.000000029 25 6 0.000000623 -0.000001041 0.000000170 26 6 0.000001293 -0.000001534 0.000000185 27 6 0.000001106 -0.000001546 0.000000336 28 6 0.000000133 -0.000001758 0.000000268 29 6 -0.000000580 -0.000001317 0.000000451 30 6 -0.000000273 -0.000000846 0.000000219 31 6 0.000000125 -0.000002073 0.000000157 32 1 0.000000623 0.000001873 -0.000000422 33 1 -0.000001342 0.000002848 -0.000000371 34 1 0.000000517 -0.000000676 0.000000063 35 1 -0.000002212 -0.000001569 0.000000561 36 1 -0.000000629 0.000001008 -0.000000161 37 1 0.000002120 -0.000001420 0.000000064 38 1 0.000001933 -0.000001734 0.000000060 39 1 0.000001574 -0.000002218 0.000000182 40 1 -0.000001157 -0.000001128 0.000000272 41 1 -0.000000754 -0.000000540 0.000000152 42 1 -0.000000640 0.000002200 -0.000000332 43 1 0.000000575 0.000002427 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002848 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 0.000000305 RMS 0.000000075 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= 9.09D-12 DEPred=-2.08D-11 R=-4.38D-01 Trust test=-4.38D-01 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-7.23710712D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441034D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 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-0.00597 D96 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D99 3.12777 0.00000 0.00000 -0.00000 -0.00000 3.12777 D100 -0.00892 0.00000 0.00000 -0.00000 -0.00000 -0.00893 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13538 0.00000 0.00000 -0.00000 -0.00000 3.13537 D104 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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 0.000023 0.000004 NO Predicted change in Energy=-1.823991D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584622 5.330260 7.265208 2 9 0 -1.125413 7.963675 3.821209 3 9 0 3.877720 9.621051 3.833793 4 8 0 3.100384 5.639143 4.899513 5 1 0 3.273669 5.388919 3.970150 6 7 0 5.295559 7.402830 0.961021 7 7 0 4.412871 6.002096 2.487232 8 7 0 4.967166 7.072492 3.096493 9 7 0 2.037915 7.548860 8.475191 10 7 0 -0.336804 9.378611 15.477743 11 6 0 4.632027 6.248132 1.207808 12 6 0 5.484379 7.896139 2.171188 13 6 0 4.926706 7.188449 4.545416 14 6 0 3.519860 6.944319 5.056013 15 6 0 2.407641 8.020046 4.911256 16 6 0 1.048161 7.531984 4.566378 17 6 0 0.103986 8.391352 4.139979 18 6 0 0.340285 9.823167 4.264336 19 6 0 1.629397 10.191010 4.202192 20 6 0 2.656469 9.360465 4.347693 21 6 0 3.044772 7.597284 6.287412 22 6 0 2.261844 6.935266 7.351264 23 6 0 0.958166 5.544112 8.847034 24 6 0 1.299527 6.773128 9.341384 25 6 0 0.947519 7.316333 10.666804 26 6 0 0.338415 6.517502 11.643108 27 6 0 0.004391 7.043557 12.880762 28 6 0 0.282820 8.386619 13.160064 29 6 0 0.896330 9.193157 12.195958 30 6 0 1.224947 8.657235 10.959776 31 6 0 -0.060413 8.936576 14.444090 32 1 0 4.301025 5.570795 0.434177 33 1 0 5.970552 8.826978 2.424554 34 1 0 0.817719 6.479355 4.673696 35 1 0 -0.478028 10.458581 4.597191 36 1 0 3.667899 8.390608 6.688351 37 1 0 0.377288 4.763384 9.315536 38 1 0 0.129716 5.472123 11.442450 39 1 0 -0.466047 6.422479 13.634620 40 1 0 1.110249 10.232246 12.419975 41 1 0 1.700138 9.271585 10.204311 42 1 0 5.298543 8.173774 4.816166 43 1 0 5.571032 6.420324 4.982503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112758 0.000000 3 F 5.953469 5.270521 0.000000 4 O 2.826562 4.942018 4.194711 0.000000 5 H 3.703205 5.099360 4.277197 0.977934 0.000000 6 N 7.603247 7.051532 3.896613 4.841601 4.147136 7 N 5.592800 6.024938 3.898263 2.770100 1.967946 8 N 5.644038 6.199915 2.868041 2.964836 2.542761 9 N 2.567434 5.642540 5.405685 4.190624 5.146632 10 N 9.355573 11.768548 12.385578 11.734429 12.703458 11 C 6.842607 6.551418 4.340664 4.042955 3.195922 12 C 6.909477 6.812965 2.884603 4.268632 3.796005 13 C 4.692511 6.144395 2.743051 2.420989 2.510333 14 C 3.351250 4.913491 2.964251 1.379832 1.912845 15 C 3.667888 3.697818 2.425958 2.479663 2.925494 16 C 3.524069 2.337960 3.592671 2.811662 3.146601 17 C 4.618401 1.340128 3.980826 4.138834 4.369249 18 C 5.544351 2.408805 3.569267 5.052489 5.324833 19 C 5.745517 3.563025 2.348516 4.834206 5.081098 20 C 5.089529 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858687 3.287807 2.400765 3.209201 22 C 1.744156 4.999242 4.711380 2.897269 3.853169 23 C 1.714746 5.954368 7.090685 4.492333 5.400892 24 C 2.544337 6.145735 6.715005 4.925365 5.887565 25 C 3.990143 7.181801 7.783819 6.380395 7.346501 26 C 4.704103 8.088034 9.118338 7.340031 8.292388 27 C 6.080047 9.175978 10.173190 8.675130 9.634574 28 C 6.766487 9.453899 10.071070 9.150081 10.118592 29 C 6.301430 8.702614 8.888058 8.409934 9.369519 30 C 4.984773 7.547474 7.664579 7.025164 7.983359 31 C 8.200488 10.720372 11.338245 10.581241 11.550125 32 H 7.355249 6.829648 5.304824 4.624439 3.686685 33 H 7.409140 7.283451 2.645081 4.952331 4.634900 34 H 2.936749 2.589537 4.465344 2.442848 2.777718 35 H 6.137795 2.691805 4.500752 6.010276 6.337972 36 H 3.746804 5.601662 3.115528 3.330552 4.068682 37 H 2.445987 6.533575 8.117848 5.261508 6.111749 38 H 4.425633 8.115818 9.442076 7.187683 8.107196 39 H 6.779941 9.955555 11.187286 9.467583 10.414207 40 H 7.129244 9.169699 9.041845 9.034079 9.976860 41 H 4.917897 7.101997 6.741475 6.579985 7.511049 42 H 5.279828 6.503944 2.253532 3.356069 3.545599 43 H 4.721276 6.969427 3.798881 2.592534 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624843 6.143113 0.000000 10 N 15.695936 14.237754 13.665491 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431145 12 C 1.320421 2.198957 1.342420 7.192994 14.599599 13 C 3.609695 2.430552 1.454119 4.890617 12.329522 14 C 4.486903 2.878174 2.439435 3.775236 11.375943 15 C 4.932077 3.737508 3.277559 3.613909 11.001287 16 C 5.572761 4.240834 4.210736 4.032210 11.152849 17 C 6.167282 5.196788 5.145753 4.821197 11.389200 18 C 6.428426 5.860430 5.508003 5.077964 11.242623 19 C 5.632041 5.313738 4.699833 5.040473 11.474493 20 C 4.718758 4.221955 3.484199 4.549809 11.525538 21 C 5.785697 4.342544 3.762044 2.408834 9.953410 22 C 7.089235 5.399679 5.043876 1.299943 8.874827 23 C 9.190050 7.252022 7.174731 2.307193 7.768309 24 C 9.305658 7.567483 7.248439 1.377413 6.864475 25 C 10.635561 8.980049 8.574768 2.458903 5.389583 26 C 11.809490 10.034784 9.735399 3.740013 4.831800 27 C 13.046293 11.337760 10.970958 4.878485 3.509017 28 C 13.225431 11.689850 11.177902 5.072498 2.596077 29 C 12.197635 10.807789 10.191624 4.225050 3.510715 30 C 10.868234 9.433802 8.851375 2.839468 4.834405 31 C 14.588762 13.099156 12.550671 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196228 33 H 2.150754 3.226493 2.129907 7.328671 14.507680 34 H 5.889636 4.234798 4.478537 4.133290 11.245712 35 H 7.476206 6.945004 6.585426 5.462173 10.934929 36 H 6.035502 4.889721 4.040665 2.560895 9.709130 37 H 10.047586 8.027831 8.066937 3.350035 7.731949 38 H 11.843729 9.940936 9.778401 4.093738 5.635767 39 H 13.956263 12.175583 11.874108 5.844508 3.486046 40 H 12.523180 11.289856 10.572945 4.860293 3.488926 41 H 10.092457 8.809187 8.125919 2.464089 5.654173 42 H 3.931476 3.305228 2.068794 4.940716 12.119323 43 H 4.148918 2.782558 2.084949 5.094642 12.401776 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617667 1.516418 0.000000 15 C 4.669380 4.121849 2.677887 1.554084 0.000000 16 C 5.076649 5.054659 3.893785 2.587352 1.485037 17 C 5.804668 5.750652 4.986981 3.821154 2.457553 18 C 6.367283 5.878470 5.296791 4.361676 2.818459 19 C 5.790372 4.924662 4.472742 3.852774 2.412782 20 C 4.842347 3.857266 3.148130 2.661752 1.475209 21 C 5.490170 4.794194 2.596800 1.472554 1.574315 22 C 6.620572 6.175856 3.877934 2.617416 2.674256 23 C 8.505920 8.401521 6.079233 4.784840 4.870480 24 C 8.805466 8.377699 6.027456 4.829450 4.733788 25 C 10.207315 9.648563 7.302169 6.183552 5.979423 26 C 11.287301 10.867329 8.478196 7.327590 7.201191 27 C 12.581955 12.060354 9.681331 8.578757 8.381060 28 C 12.897486 12.167669 9.859688 8.845015 8.525964 29 C 11.973640 11.100832 8.876575 7.932150 7.531742 30 C 10.607208 9.795984 7.550123 6.561640 6.195915 31 C 14.298458 13.507456 11.221010 10.243214 9.889704 32 H 1.080210 3.134448 4.462126 4.884481 5.443159 33 H 3.150011 1.080287 2.876186 4.058925 4.419181 34 H 5.158952 5.481564 4.171695 2.768380 2.226661 35 H 7.438311 6.928341 6.317245 5.342628 3.791065 36 H 5.962894 4.893757 2.760788 2.185908 2.209894 37 H 9.275912 9.324068 7.023688 5.725013 5.841735 38 H 11.208073 10.977457 8.574729 7.378822 7.371387 39 H 13.433034 12.999596 10.596326 9.473767 9.322412 40 H 12.409221 11.385431 9.264919 8.416925 7.934602 41 H 9.933494 8.985733 6.839100 5.935699 5.484828 42 H 4.143982 2.665994 1.087397 2.175499 2.896547 43 H 3.893547 3.176323 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726960 4.044952 3.616468 2.649923 22 C 3.095915 4.133871 4.643435 4.573458 3.880562 23 C 4.720567 5.567115 6.300254 6.604451 6.139450 24 C 4.841459 5.576969 5.999941 6.180779 5.785547 25 C 6.105067 6.668333 6.902503 7.107738 6.857853 26 C 7.184220 7.737132 8.085400 8.398126 8.165714 27 C 8.393867 8.844646 9.059904 9.373617 9.231189 28 C 8.669924 9.021859 9.011156 9.236480 9.178260 29 C 7.809805 8.134464 7.976009 8.089091 8.044958 30 C 6.494073 6.916422 6.853535 6.941253 6.801723 31 C 10.038477 10.319836 10.226143 10.455886 10.464147 32 H 5.612706 6.269262 6.959903 6.533140 5.690499 33 H 5.522169 6.127728 6.006422 4.885305 3.868620 34 H 1.082889 2.109503 3.402440 3.828514 3.433376 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478941 4.381287 4.359024 3.684824 2.728057 37 H 5.538025 6.326392 7.149642 7.561295 7.141938 38 H 7.236501 7.864391 8.396502 8.771447 8.475805 39 H 9.260499 9.713373 10.000853 10.371278 10.228826 40 H 8.305074 8.541651 8.202111 8.234268 8.265139 41 H 5.936125 6.332348 6.118557 6.072543 5.934850 42 H 4.305814 5.242899 5.254459 4.231884 2.933984 43 H 4.676036 5.872256 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097030 4.721655 3.024832 2.507392 1.400824 27 C 7.281676 5.973539 4.407832 3.778586 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486412 5.516680 4.953246 3.764001 2.421446 30 C 5.125061 4.130580 3.771788 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320221 7.339356 9.052712 9.475913 10.908693 33 H 4.999400 6.450237 8.783477 8.595307 9.769729 34 H 2.968772 3.076154 4.279154 4.701675 6.052663 35 H 4.842931 5.244575 6.654008 6.264952 6.981841 36 H 1.085542 2.129428 4.483872 3.906918 4.937876 37 H 4.931126 3.482382 1.080023 2.211394 2.944255 38 H 6.291922 4.839893 2.725380 2.734146 2.161374 39 H 8.227240 6.869126 5.071576 4.655328 3.406622 40 H 6.949369 6.155329 5.896409 4.634550 3.406265 41 H 4.466925 3.730117 4.035688 2.673466 2.145541 42 H 2.752524 4.145137 6.480886 6.199317 7.341429 43 H 3.077338 4.102063 6.081191 6.113106 7.381801 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249437 13.639026 12.769220 11.391954 33 H 11.047008 12.169961 12.157112 11.016449 9.767271 34 H 6.985978 8.266545 8.714483 7.997208 6.665118 35 H 8.114408 8.972885 8.842777 7.825051 6.828430 36 H 6.256485 7.319959 7.303550 6.217670 4.927897 37 H 2.914795 4.248420 5.283668 5.309343 4.310931 38 H 1.084729 2.133976 3.386433 3.873186 3.402564 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873379 3.395354 2.149167 1.083494 42 H 8.599607 9.713040 9.737731 8.653320 7.387277 43 H 8.470737 9.682893 9.934988 9.031909 7.721400 31 32 33 34 35 31 C 0.000000 32 H 15.054179 0.000000 33 H 13.448190 4.165531 0.000000 34 H 10.112846 5.561693 6.092755 0.000000 35 H 9.972579 8.003780 6.997619 4.185577 0.000000 36 H 8.622638 6.889622 4.865449 3.979353 5.083126 37 H 6.626400 9.743007 9.761303 4.968422 7.445106 38 H 4.587857 11.772495 11.255793 6.877783 8.490683 39 H 2.672164 14.060656 13.148270 9.052593 9.897746 40 H 2.673248 13.250266 11.202935 8.612468 7.985599 41 H 4.602988 10.766428 8.885872 6.258028 6.131326 42 H 11.045234 5.193493 2.568673 4.792613 6.215872 43 H 11.294526 4.798114 3.534785 4.763699 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605888 2.255519 0.000000 39 H 8.319476 4.703009 2.462462 0.000000 40 H 6.541002 6.331131 4.957396 4.298185 0.000000 41 H 4.124339 4.781603 4.293615 4.957497 2.485962 42 H 2.492206 7.489582 8.827419 10.680012 8.921716 43 H 3.227050 6.963879 8.499289 10.550140 9.473400 41 42 43 41 H 0.000000 42 H 6.571591 0.000000 43 H 7.097942 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256893 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7051447579 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000006 0.000005 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2140. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2717 1742. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2140. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2417 1994. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001542 -0.000000377 0.000000111 2 9 -0.000000456 -0.000001927 0.000000387 3 9 -0.000001489 0.000001380 -0.000000127 4 8 0.000000967 0.000000774 -0.000000089 5 1 0.000001253 0.000000994 -0.000000386 6 7 -0.000000699 0.000002339 -0.000000201 7 7 0.000000544 0.000001652 -0.000000394 8 7 -0.000000035 0.000002037 -0.000000192 9 7 0.000000199 0.000000040 0.000000255 10 7 -0.000000140 -0.000002195 0.000000550 11 6 0.000000388 0.000002260 -0.000000560 12 6 -0.000000830 0.000002764 -0.000000678 13 6 0.000000113 0.000002001 -0.000000424 14 6 0.000000402 0.000000677 -0.000000356 15 6 -0.000000582 0.000000381 0.000000288 16 6 -0.000000171 -0.000000760 0.000000162 17 6 -0.000001110 -0.000001082 0.000000270 18 6 -0.000001632 -0.000000743 0.000000347 19 6 -0.000002210 -0.000000766 0.000000411 20 6 -0.000001676 0.000000995 -0.000000135 21 6 -0.000000118 0.000000762 -0.000000282 22 6 0.000000346 -0.000000205 -0.000000253 23 6 0.000001497 -0.000000935 0.000000044 24 6 0.000000780 -0.000001006 0.000000035 25 6 0.000000588 -0.000001183 0.000000084 26 6 0.000001160 -0.000001582 0.000000283 27 6 0.000001051 -0.000002088 0.000000032 28 6 0.000000198 -0.000001468 0.000000534 29 6 -0.000000412 -0.000001222 0.000000175 30 6 -0.000000184 -0.000000746 0.000000245 31 6 -0.000000104 -0.000002181 0.000000010 32 1 0.000000594 0.000001872 -0.000000295 33 1 -0.000001333 0.000002880 -0.000000333 34 1 0.000000445 -0.000000814 0.000000111 35 1 -0.000002205 -0.000001659 0.000000426 36 1 -0.000000487 0.000001053 -0.000000078 37 1 0.000002268 -0.000001266 -0.000000056 38 1 0.000001934 -0.000001573 0.000000099 39 1 0.000001560 -0.000002210 0.000000202 40 1 -0.000001097 -0.000001073 0.000000297 41 1 -0.000000732 -0.000000535 0.000000188 42 1 -0.000000626 0.000002303 -0.000000314 43 1 0.000000498 0.000002432 -0.000000394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002880 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 0.000000339 RMS 0.000000088 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= 1.55D-11 DEPred=-1.82D-11 R=-8.48D-01 Trust test=-8.48D-01 RLast= 9.52D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.08578097D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05488 0.00000 0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 0.00000 0.00000 2.93680 R22 2.78272 0.00000 0.00000 0.00000 0.00000 2.78272 R23 2.80631 0.00000 0.00000 0.00000 0.00000 2.80631 R24 2.78774 0.00000 0.00000 0.00000 0.00000 2.78774 R25 2.97502 0.00000 0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 R28 2.75239 -0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 -0.00000 0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 -0.00000 0.00000 -0.00000 -0.00000 2.51117 R32 2.79208 0.00000 0.00000 0.00000 0.00000 2.79209 R33 2.05138 0.00000 0.00000 0.00000 0.00000 2.05138 R34 2.58512 -0.00000 0.00000 -0.00000 -0.00000 2.58512 R35 2.04095 -0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 -0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 -0.00000 0.00000 -0.00000 -0.00000 2.71817 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 -0.00000 0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 0.00000 0.00000 0.00000 0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 -0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A7 2.27655 0.00000 0.00000 0.00000 0.00000 2.27656 A8 1.95004 -0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 -0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.90266 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 -0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 0.00000 0.00000 -0.00000 -0.00000 1.87436 A20 1.91286 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97809 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 -0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 0.00000 0.00000 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Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-3.746353D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584630 5.330262 7.265212 2 9 0 -1.125417 7.963635 3.821187 3 9 0 3.877699 9.621059 3.833781 4 8 0 3.100396 5.639150 4.899517 5 1 0 3.273699 5.388920 3.970159 6 7 0 5.295550 7.402833 0.961024 7 7 0 4.412901 6.002089 2.487247 8 7 0 4.967173 7.072503 3.096498 9 7 0 2.037908 7.548866 8.475191 10 7 0 -0.336773 9.378604 15.477757 11 6 0 4.632047 6.248121 1.207820 12 6 0 5.484360 7.896157 2.171186 13 6 0 4.926705 7.188472 4.545421 14 6 0 3.519860 6.944329 5.056015 15 6 0 2.407631 8.020049 4.911255 16 6 0 1.048157 7.531972 4.566375 17 6 0 0.103976 8.391327 4.139961 18 6 0 0.340259 9.823146 4.264305 19 6 0 1.629368 10.190997 4.202168 20 6 0 2.656449 9.360465 4.347681 21 6 0 3.044764 7.597295 6.287410 22 6 0 2.261840 6.935273 7.351265 23 6 0 0.958173 5.544111 8.847038 24 6 0 1.299526 6.773130 9.341386 25 6 0 0.947519 7.316333 10.666807 26 6 0 0.338343 6.517523 11.643083 27 6 0 0.004327 7.043575 12.880740 28 6 0 0.282833 8.386616 13.160072 29 6 0 0.896411 9.193134 12.195993 30 6 0 1.225022 8.657214 10.959809 31 6 0 -0.060393 8.936570 14.444101 32 1 0 4.301059 5.570769 0.434196 33 1 0 5.970512 8.827010 2.424543 34 1 0 0.817723 6.479342 4.673702 35 1 0 -0.478062 10.458556 4.597146 36 1 0 3.667886 8.390623 6.688350 37 1 0 0.377307 4.763376 9.315542 38 1 0 0.129578 5.472162 11.442401 39 1 0 -0.466167 6.422514 13.634576 40 1 0 1.110389 10.232206 12.420033 41 1 0 1.700265 9.271549 10.204364 42 1 0 5.298529 8.173803 4.816164 43 1 0 5.571039 6.420359 4.982518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112760 0.000000 3 F 5.953472 5.270520 0.000000 4 O 2.826565 4.942016 4.194711 0.000000 5 H 3.703211 5.099369 4.277197 0.977935 0.000000 6 N 7.603241 7.051513 3.896609 4.841592 4.147122 7 N 5.592800 6.024950 3.898274 2.770098 1.967939 8 N 5.644039 6.199914 2.868044 2.964833 2.542752 9 N 2.567434 5.642554 5.405692 4.190625 5.146636 10 N 9.355574 11.768591 12.385585 11.734428 12.703460 11 C 6.842603 6.551417 4.340671 4.042948 3.195912 12 C 6.909473 6.812944 2.884592 4.268625 3.795993 13 C 4.692513 6.144393 2.743050 2.420990 2.510327 14 C 3.351250 4.913490 2.964252 1.379831 1.912845 15 C 3.667888 3.697818 2.425960 2.479666 2.925504 16 C 3.524068 2.337961 3.592672 2.811662 3.146614 17 C 4.618403 1.340128 3.980826 4.138833 4.369258 18 C 5.544358 2.408805 3.569267 5.052492 5.324842 19 C 5.745519 3.563022 2.348516 4.834204 5.081101 20 C 5.089531 4.065813 1.350353 3.788113 4.036916 21 C 2.868367 4.858690 3.287810 2.400765 3.209203 22 C 1.744156 4.999249 4.711384 2.897270 3.853173 23 C 1.714746 5.954379 7.090690 4.492335 5.400898 24 C 2.544337 6.145750 6.715012 4.925367 5.887569 25 C 3.990143 7.181823 7.783827 6.380396 7.346505 26 C 4.704102 8.088010 9.118343 7.340038 8.292396 27 C 6.080046 9.175965 10.173195 8.675135 9.634580 28 C 6.766488 9.453934 10.071078 9.150082 10.118595 29 C 6.301431 8.702692 8.888070 8.409930 9.369520 30 C 4.984775 7.547552 7.664592 7.025160 7.983359 31 C 8.200489 10.720410 11.338253 10.581240 11.550128 32 H 7.355243 6.829653 5.304834 4.624431 3.686675 33 H 7.409135 7.283421 2.645058 4.952324 4.634888 34 H 2.936743 2.589536 4.465345 2.442849 2.777735 35 H 6.137807 2.691805 4.500754 6.010280 6.337983 36 H 3.746803 5.601668 3.115535 3.330551 4.068681 37 H 2.445985 6.533589 8.117853 5.261508 6.111752 38 H 4.425633 8.115748 9.442079 7.187696 8.107209 39 H 6.779940 9.955515 11.187289 9.467591 10.414215 40 H 7.129246 9.169809 9.041859 9.034071 9.976858 41 H 4.917900 7.102117 6.741491 6.579977 7.511046 42 H 5.279830 6.503939 2.253527 3.356070 3.545594 43 H 4.721277 6.969427 3.798879 2.592538 2.714131 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191231 6.624846 6.143114 0.000000 10 N 15.695932 14.237753 13.665486 7.617282 0.000000 11 C 1.354439 1.321170 2.087827 7.825355 15.431143 12 C 1.320420 2.198958 1.342420 7.192991 14.599591 13 C 3.609695 2.430551 1.454119 4.890616 12.329511 14 C 4.486898 2.878178 2.439436 3.775237 11.375940 15 C 4.932075 3.737524 3.277566 3.613910 11.001290 16 C 5.572754 4.240851 4.210741 4.032213 11.152862 17 C 6.167269 5.196803 5.145755 4.821209 11.389231 18 C 6.428413 5.860446 5.508007 5.077984 11.242663 19 C 5.632030 5.313752 4.699835 5.040485 11.474519 20 C 4.718753 4.221971 3.484204 4.549816 11.525549 21 C 5.785693 4.342548 3.762045 2.408836 9.953408 22 C 7.089230 5.399682 5.043877 1.299943 8.874826 23 C 9.190044 7.252023 7.174731 2.307193 7.768311 24 C 9.305654 7.567485 7.248440 1.377414 6.864475 25 C 10.635558 8.980051 8.574768 2.458902 5.389583 26 C 11.809491 10.034791 9.735409 3.740017 4.831800 27 C 13.046293 11.337765 10.970965 4.878487 3.509018 28 C 13.225428 11.689852 11.177900 5.072497 2.596077 29 C 12.197629 10.807786 10.191614 4.225045 3.510714 30 C 10.868228 9.433799 8.851365 2.839462 4.834404 31 C 14.588758 13.099156 12.550667 6.477382 1.157681 32 H 2.150120 2.100848 3.128380 8.584423 16.196228 33 H 2.150753 3.226493 2.129907 7.328667 14.507670 34 H 5.889631 4.234816 4.478543 4.133287 11.245719 35 H 7.476191 6.945020 6.585430 5.462201 10.934987 36 H 6.035502 4.889725 4.040666 2.560895 9.709123 37 H 10.047578 8.027829 8.066935 3.350035 7.731955 38 H 11.843734 9.940949 9.778421 4.093746 5.635767 39 H 13.956265 12.175590 11.874121 5.844511 3.486048 40 H 12.523171 11.289850 10.572928 4.860286 3.488924 41 H 10.092449 8.809181 8.125900 2.464078 5.654171 42 H 3.931477 3.305228 2.068794 4.940716 12.119312 43 H 4.148924 2.782555 2.084950 5.094634 12.401753 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539446 0.000000 14 C 4.065743 3.617662 1.516418 0.000000 15 C 4.669388 4.121843 2.677889 1.554086 0.000000 16 C 5.076656 5.054648 3.893786 2.587352 1.485037 17 C 5.804672 5.750635 4.986980 3.821155 2.457554 18 C 6.367287 5.878453 5.296793 4.361681 2.818462 19 C 5.790377 4.924646 4.472740 3.852774 2.412781 20 C 4.842355 3.857255 3.148129 2.661754 1.475209 21 C 5.490171 4.794189 2.596799 1.472554 1.574313 22 C 6.620572 6.175852 3.877934 2.617416 2.674255 23 C 8.505917 8.401517 6.079234 4.784841 4.870481 24 C 8.805465 8.377696 6.027456 4.829451 4.733789 25 C 10.207314 9.648560 7.302167 6.183552 5.979425 26 C 11.287302 10.867335 8.478210 7.327597 7.201184 27 C 12.581955 12.060357 9.681341 8.578761 8.381054 28 C 12.897486 12.167664 9.859682 8.845014 8.525967 29 C 11.973639 11.100820 8.876554 7.932144 7.531754 30 C 10.607207 9.795972 7.550102 6.561634 6.195929 31 C 14.298457 13.507450 11.221001 10.243212 9.889707 32 H 1.080209 3.134448 4.462125 4.884480 5.443170 33 H 3.150011 1.080287 2.876188 4.058919 4.419167 34 H 5.158960 5.481556 4.171697 2.768379 2.226662 35 H 7.438314 6.928323 6.317249 5.342634 3.791070 36 H 5.962896 4.893756 2.760786 2.185908 2.209894 37 H 9.275906 9.324062 7.023687 5.725012 5.841736 38 H 11.208077 10.977471 8.574759 7.378836 7.371372 39 H 13.433036 12.999604 10.596344 9.473775 9.322401 40 H 12.409219 11.385412 9.264885 8.416914 7.934621 41 H 9.933492 8.985713 6.839062 5.935687 5.484854 42 H 4.143983 2.665995 1.087397 2.175500 2.896545 43 H 3.893548 3.176332 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416991 1.456502 0.000000 19 C 2.746064 2.359980 1.342005 0.000000 20 C 2.444958 2.738155 2.363421 1.328853 0.000000 21 C 2.636791 3.726963 4.044961 3.616471 2.649926 22 C 3.095915 4.133877 4.643447 4.573464 3.880566 23 C 4.720568 5.567123 6.300269 6.604458 6.139455 24 C 4.841462 5.576981 5.999961 6.180790 5.785554 25 C 6.105072 6.668350 6.902529 7.107754 6.857862 26 C 7.184201 7.737112 8.085389 8.398117 8.165710 27 C 8.393854 8.844636 9.059901 9.373614 9.231188 28 C 8.669935 9.021885 9.011192 9.236503 9.178272 29 C 7.809838 8.134525 7.976083 8.089141 8.044982 30 C 6.494109 6.916485 6.853610 6.941304 6.801748 31 C 10.038489 10.319865 10.226181 10.455911 10.464159 32 H 5.612717 6.269270 6.959912 6.533150 5.690510 33 H 5.522150 6.127701 6.006393 4.885277 3.868598 34 H 1.082889 2.109502 3.402441 3.828511 3.433377 35 H 3.300786 2.195729 1.088200 2.160755 3.330645 36 H 3.478942 4.381294 4.359038 3.684834 2.728063 37 H 5.538028 6.326403 7.149660 7.561304 7.141944 38 H 7.236459 7.864338 8.396458 8.771417 8.475791 39 H 9.260472 9.713341 10.000830 10.371261 10.228817 40 H 8.305124 8.541738 8.202214 8.234339 8.265173 41 H 5.936186 6.332449 6.118674 6.072625 5.934891 42 H 4.305811 5.242895 5.254457 4.231879 2.933979 43 H 4.676037 5.872256 6.281389 5.510301 4.188326 21 22 23 24 25 21 C 0.000000 22 C 1.477508 0.000000 23 C 3.888588 2.423266 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097036 4.721659 3.024829 2.507393 1.400824 27 C 7.281680 5.973541 4.407830 3.778586 2.421881 28 C 7.448810 6.305958 5.209432 4.268415 2.793507 29 C 6.486407 5.516678 4.953250 3.764002 2.421446 30 C 5.125056 4.130577 3.771792 2.484878 1.400292 31 C 8.829907 7.726984 6.623697 5.706799 4.231903 32 H 6.320221 7.339354 9.052707 9.475912 10.908692 33 H 4.999394 6.450232 8.783473 8.595304 9.769725 34 H 2.968768 3.076149 4.279149 4.701672 6.052662 35 H 4.842944 5.244594 6.654031 6.264982 6.981879 36 H 1.085542 2.129428 4.483872 3.906918 4.937876 37 H 4.931126 3.482382 1.080023 2.211394 2.944257 38 H 6.291934 4.839900 2.725373 2.734147 2.161375 39 H 8.227247 6.869130 5.071573 4.655329 3.406622 40 H 6.949361 6.155325 5.896414 4.634550 3.406265 41 H 4.466916 3.730112 4.035694 2.673466 2.145541 42 H 2.752523 4.145138 6.480888 6.199318 7.341428 43 H 3.077334 4.102059 6.081188 6.113100 7.381791 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438396 2.456682 3.724329 32 H 11.926383 13.249435 13.639027 12.769222 11.391956 33 H 11.047015 12.169965 12.157106 11.016433 9.767255 34 H 6.985953 8.266526 8.714487 7.997233 6.665145 35 H 8.114400 8.972888 8.842827 7.825149 6.828529 36 H 6.256496 7.319966 7.303546 6.217655 4.927882 37 H 2.914789 4.248418 5.283673 5.309352 4.310940 38 H 1.084729 2.133974 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873378 3.395354 2.149166 1.083494 42 H 8.599624 9.713052 9.737725 8.653298 7.387254 43 H 8.470754 9.682902 9.934972 9.031869 7.721359 31 32 33 34 35 31 C 0.000000 32 H 15.054179 0.000000 33 H 13.448182 4.165531 0.000000 34 H 10.112851 5.561703 6.092741 0.000000 35 H 9.972633 8.003788 6.997589 4.185578 0.000000 36 H 8.622633 6.889624 4.865446 3.979351 5.083145 37 H 6.626405 9.742999 9.761297 4.968419 7.445132 38 H 4.587855 11.772492 11.255811 6.877736 8.490635 39 H 2.672164 14.060652 13.148280 9.052562 9.897723 40 H 2.673248 13.250270 11.202910 8.612508 7.985735 41 H 4.602987 10.766433 8.885845 6.258077 6.131475 42 H 11.045226 5.193493 2.568675 4.792611 6.215873 43 H 11.294507 4.798112 3.534796 4.763702 7.283349 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605909 2.255499 0.000000 39 H 8.319489 4.703003 2.462460 0.000000 40 H 6.540979 6.331143 4.957396 4.298186 0.000000 41 H 4.124309 4.781615 4.293615 4.957497 2.485961 42 H 2.492205 7.489582 8.827454 10.680034 8.921679 43 H 3.227041 6.963874 8.499333 10.550164 9.473341 41 42 43 41 H 0.000000 42 H 6.571549 0.000000 43 H 7.097877 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256884 0.0636731 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7044395310 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000038 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2412 1998. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2417 1994. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 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 0.000001586 -0.000000547 -0.000000243 2 9 -0.000000727 -0.000002102 0.000000438 3 9 -0.000001890 0.000001343 0.000000013 4 8 0.000001186 0.000000763 -0.000000419 5 1 0.000000981 0.000000851 -0.000000173 6 7 -0.000000685 0.000002835 -0.000000585 7 7 0.000000672 0.000001979 -0.000000410 8 7 -0.000000299 0.000002447 -0.000000493 9 7 0.000000261 -0.000000474 -0.000000182 10 7 -0.000000293 -0.000002367 0.000000219 11 6 0.000000177 0.000001637 -0.000000181 12 6 -0.000000392 0.000002089 0.000000074 13 6 -0.000000247 0.000001999 -0.000000296 14 6 0.000000143 0.000001623 -0.000000065 15 6 -0.000000411 -0.000000091 -0.000000354 16 6 -0.000000475 -0.000000335 0.000000032 17 6 -0.000000611 -0.000001120 0.000000297 18 6 -0.000001899 -0.000001564 0.000000408 19 6 -0.000001992 0.000000523 -0.000000013 20 6 -0.000001333 0.000000153 0.000000328 21 6 -0.000000072 0.000000443 0.000000262 22 6 0.000000534 0.000000312 0.000000144 23 6 0.000001710 -0.000000802 -0.000000175 24 6 0.000000892 -0.000000499 0.000000065 25 6 0.000000674 -0.000000866 0.000000167 26 6 0.000001412 -0.000001498 -0.000000102 27 6 0.000001081 -0.000001368 0.000000525 28 6 0.000000151 -0.000002051 -0.000000076 29 6 -0.000000601 -0.000001228 0.000000488 30 6 -0.000000351 -0.000001223 0.000000053 31 6 0.000000080 -0.000001750 0.000000774 32 1 0.000000609 0.000001885 -0.000000540 33 1 -0.000001412 0.000002859 -0.000000373 34 1 0.000000542 -0.000000761 0.000000035 35 1 -0.000002135 -0.000001564 0.000000612 36 1 -0.000000595 0.000001081 -0.000000162 37 1 0.000002049 -0.000001486 0.000000102 38 1 0.000001979 -0.000001840 0.000000076 39 1 0.000001577 -0.000002254 0.000000234 40 1 -0.000001176 -0.000001099 0.000000288 41 1 -0.000000744 -0.000000514 0.000000096 42 1 -0.000000622 0.000002239 -0.000000320 43 1 0.000000664 0.000002342 -0.000000572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002859 RMS 0.000001109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000108 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= 7.73D-12 DEPred=-3.75D-11 R=-2.06D-01 Trust test=-2.06D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.69247644D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37262 0.62738 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002766 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 -0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 -0.00000 0.00000 -0.00000 2.45654 R14 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 -0.00000 -0.00000 0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 -0.00000 0.00000 2.04130 R17 2.04145 -0.00000 0.00000 -0.00000 0.00000 2.04145 R18 2.86562 -0.00000 -0.00000 0.00000 -0.00000 2.86562 R19 2.05488 -0.00000 0.00000 0.00000 0.00000 2.05488 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.93680 -0.00000 -0.00000 0.00000 -0.00000 2.93679 R22 2.78272 -0.00000 -0.00000 0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 -0.00000 0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 -0.00000 0.00000 -0.00000 2.78774 R25 2.97502 0.00000 0.00000 -0.00000 0.00000 2.97502 R26 2.54363 -0.00000 -0.00000 0.00000 -0.00000 2.54363 R27 2.04636 -0.00000 -0.00000 0.00000 0.00000 2.04636 R28 2.75239 -0.00000 -0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 0.00000 0.00000 -0.00000 0.00000 2.53602 R30 2.05640 0.00000 0.00000 -0.00000 0.00000 2.05640 R31 2.51117 0.00000 0.00000 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-0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.957965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584617 5.330263 7.265207 2 9 0 -1.125414 7.963660 3.821191 3 9 0 3.877712 9.621056 3.833791 4 8 0 3.100387 5.639147 4.899515 5 1 0 3.273684 5.388919 3.970155 6 7 0 5.295554 7.402831 0.961024 7 7 0 4.412892 6.002088 2.487242 8 7 0 4.967171 7.072496 3.096497 9 7 0 2.037910 7.548862 8.475191 10 7 0 -0.336781 9.378605 15.477753 11 6 0 4.632042 6.248122 1.207816 12 6 0 5.484367 7.896148 2.171189 13 6 0 4.926705 7.188459 4.545420 14 6 0 3.519859 6.944323 5.056014 15 6 0 2.407636 8.020049 4.911255 16 6 0 1.048158 7.531980 4.566373 17 6 0 0.103982 8.391343 4.139965 18 6 0 0.340274 9.823159 4.264318 19 6 0 1.629385 10.191005 4.202180 20 6 0 2.656460 9.360466 4.347688 21 6 0 3.044765 7.597289 6.287411 22 6 0 2.261838 6.935270 7.351263 23 6 0 0.958161 5.544114 8.847034 24 6 0 1.299523 6.773129 9.341384 25 6 0 0.947518 7.316333 10.666806 26 6 0 0.338388 6.517510 11.643099 27 6 0 0.004370 7.043562 12.880756 28 6 0 0.282829 8.386616 13.160069 29 6 0 0.896363 9.193147 12.195974 30 6 0 1.224976 8.657227 10.959789 31 6 0 -0.060398 8.936571 14.444098 32 1 0 4.301050 5.570777 0.434188 33 1 0 5.970525 8.826996 2.424550 34 1 0 0.817720 6.479350 4.673693 35 1 0 -0.478043 10.458572 4.597166 36 1 0 3.667890 8.390615 6.688351 37 1 0 0.377286 4.763385 9.315536 38 1 0 0.129664 5.472137 11.442432 39 1 0 -0.466088 6.422491 13.634606 40 1 0 1.110306 10.232230 12.419999 41 1 0 1.700185 9.271571 10.204332 42 1 0 5.298536 8.173787 4.816167 43 1 0 5.571034 6.420339 4.982513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112758 0.000000 3 F 5.953470 5.270521 0.000000 4 O 2.826565 4.942017 4.194712 0.000000 5 H 3.703209 5.099367 4.277199 0.977934 0.000000 6 N 7.603243 7.051518 3.896612 4.841595 4.147127 7 N 5.592803 6.024949 3.898275 2.770100 1.967944 8 N 5.644040 6.199914 2.868045 2.964834 2.542756 9 N 2.567434 5.642552 5.405687 4.190624 5.146634 10 N 9.355573 11.768579 12.385580 11.734428 12.703459 11 C 6.842606 6.551419 4.340673 4.042952 3.195917 12 C 6.909475 6.812949 2.884596 4.268627 3.795998 13 C 4.692514 6.144394 2.743051 2.420989 2.510330 14 C 3.351251 4.913491 2.964252 1.379832 1.912845 15 C 3.667887 3.697818 2.425959 2.479664 2.925501 16 C 3.524068 2.337960 3.592672 2.811662 3.146609 17 C 4.618400 1.340128 3.980826 4.138833 4.369256 18 C 5.544352 2.408805 3.569267 5.052490 5.324840 19 C 5.745516 3.563024 2.348516 4.834205 5.081101 20 C 5.089529 4.065813 1.350353 3.788114 4.036916 21 C 2.868367 4.858689 3.287808 2.400765 3.209202 22 C 1.744156 4.999247 4.711381 2.897270 3.853171 23 C 1.714746 5.954375 7.090686 4.492334 5.400896 24 C 2.544337 6.145747 6.715008 4.925366 5.887568 25 C 3.990143 7.181819 7.783822 6.380396 7.346503 26 C 4.704103 8.088036 9.118340 7.340034 8.292392 27 C 6.080046 9.175985 10.173192 8.675132 9.634577 28 C 6.766487 9.453925 10.071072 9.150081 10.118594 29 C 6.301430 8.702655 8.888062 8.409932 9.369520 30 C 4.984773 7.547513 7.664583 7.025162 7.983360 31 C 8.200488 10.720400 11.338247 10.581240 11.550127 32 H 7.355248 6.829655 5.304835 4.624436 3.686680 33 H 7.409136 7.283426 2.645063 4.952325 4.634892 34 H 2.936746 2.589537 4.465345 2.442848 2.777727 35 H 6.137798 2.691805 4.500753 6.010278 6.337979 36 H 3.746804 5.601665 3.115529 3.330551 4.068681 37 H 2.445986 6.533582 8.117850 5.261509 6.111752 38 H 4.425633 8.115801 9.442077 7.187688 8.107202 39 H 6.779940 9.955553 11.187287 9.467586 10.414210 40 H 7.129244 9.169752 9.041849 9.034076 9.976860 41 H 4.917898 7.102051 6.741480 6.579982 7.511049 42 H 5.279831 6.503942 2.253529 3.356070 3.545596 43 H 4.721279 6.969427 3.798880 2.592536 2.714132 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191231 6.624846 6.143113 0.000000 10 N 15.695933 14.237755 13.665487 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192991 14.599593 13 C 3.609695 2.430551 1.454119 4.890616 12.329515 14 C 4.486899 2.878178 2.439436 3.775236 11.375941 15 C 4.932074 3.737521 3.277563 3.613911 11.001290 16 C 5.572754 4.240848 4.210738 4.032215 11.152861 17 C 6.167272 5.196801 5.145754 4.821206 11.389222 18 C 6.428417 5.860445 5.508006 5.077976 11.242648 19 C 5.632033 5.313752 4.699835 5.040480 11.474509 20 C 4.718754 4.221969 3.484203 4.549813 11.525544 21 C 5.785694 4.342548 3.762045 2.408835 9.953408 22 C 7.089231 5.399683 5.043877 1.299943 8.874826 23 C 9.190046 7.252025 7.174732 2.307193 7.768310 24 C 9.305655 7.567486 7.248439 1.377413 6.864475 25 C 10.635558 8.980052 8.574768 2.458902 5.389583 26 C 11.809488 10.034788 9.735402 3.740014 4.831800 27 C 13.046291 11.337763 10.970959 4.878485 3.509017 28 C 13.225428 11.689853 11.177900 5.072497 2.596077 29 C 12.197631 10.807790 10.191619 4.225048 3.510714 30 C 10.868230 9.433803 8.851370 2.839465 4.834404 31 C 14.588758 13.099158 12.550668 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584425 16.196230 33 H 2.150754 3.226493 2.129907 7.328666 14.507670 34 H 5.889629 4.234810 4.478539 4.133292 11.245722 35 H 7.476196 6.945018 6.585429 5.462189 10.934965 36 H 6.035501 4.889725 4.040666 2.560894 9.709125 37 H 10.047582 8.027833 8.066937 3.350035 7.731951 38 H 11.843729 9.940942 9.778408 4.093741 5.635767 39 H 13.956262 12.175587 11.874112 5.844509 3.486047 40 H 12.523175 11.289856 10.572938 4.860290 3.488925 41 H 10.092453 8.809187 8.125911 2.464085 5.654172 42 H 3.931477 3.305229 2.068794 4.940715 12.119315 43 H 4.148922 2.782554 2.084950 5.094637 12.401761 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539446 0.000000 14 C 4.065744 3.617662 1.516418 0.000000 15 C 4.669386 4.121843 2.677888 1.554085 0.000000 16 C 5.076654 5.054649 3.893786 2.587352 1.485037 17 C 5.804672 5.750639 4.986981 3.821155 2.457553 18 C 6.367289 5.878457 5.296792 4.361678 2.818461 19 C 5.790379 4.924651 4.472741 3.852774 2.412782 20 C 4.842355 3.857258 3.148130 2.661753 1.475209 21 C 5.490171 4.794190 2.596800 1.472554 1.574314 22 C 6.620573 6.175853 3.877935 2.617416 2.674256 23 C 8.505920 8.401518 6.079234 4.784842 4.870481 24 C 8.805467 8.377696 6.027455 4.829451 4.733790 25 C 10.207315 9.648560 7.302167 6.183552 5.979425 26 C 11.287302 10.867329 8.478200 7.327593 7.201190 27 C 12.581956 12.060353 9.681333 8.578758 8.381060 28 C 12.897487 12.167664 9.859683 8.845015 8.525967 29 C 11.973641 11.100824 8.876565 7.932147 7.531748 30 C 10.607209 9.795977 7.550113 6.561638 6.195922 31 C 14.298459 13.507450 11.221004 10.243213 9.889707 32 H 1.080210 3.134448 4.462126 4.884482 5.443168 33 H 3.150011 1.080287 2.876187 4.058919 4.419168 34 H 5.158956 5.481555 4.171696 2.768380 2.226661 35 H 7.438316 6.928327 6.317247 5.342631 3.791067 36 H 5.962896 4.893755 2.760787 2.185908 2.209894 37 H 9.275911 9.324065 7.023689 5.725014 5.841735 38 H 11.208075 10.977460 8.574739 7.378827 7.371383 39 H 13.433035 12.999597 10.596330 9.473770 9.322410 40 H 12.409222 11.385421 9.264903 8.416920 7.934611 41 H 9.933495 8.985723 6.839084 5.935694 5.484839 42 H 4.143983 2.665995 1.087397 2.175499 2.896546 43 H 3.893546 3.176329 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636793 3.726962 4.044956 3.616469 2.649924 22 C 3.095916 4.133875 4.643441 4.573460 3.880563 23 C 4.720569 5.567119 6.300261 6.604453 6.139452 24 C 4.841464 5.576978 5.999953 6.180785 5.785550 25 C 6.105073 6.668346 6.902519 7.107747 6.857858 26 C 7.184218 7.737132 8.085402 8.398126 8.165714 27 C 8.393868 8.844651 9.059911 9.373620 9.231191 28 C 8.669934 9.021878 9.011179 9.236494 9.178267 29 C 7.809823 8.134496 7.976046 8.089115 8.044969 30 C 6.494091 6.916453 6.853570 6.941276 6.801734 31 C 10.038488 10.319857 10.226167 10.455901 10.464154 32 H 5.612715 6.269271 6.959914 6.533151 5.690510 33 H 5.522152 6.127705 6.006398 4.885283 3.868601 34 H 1.082889 2.109503 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478942 4.381291 4.359030 3.684828 2.728059 37 H 5.538027 6.326397 7.149649 7.561298 7.141940 38 H 7.236490 7.864378 8.396492 8.771439 8.475801 39 H 9.260495 9.713370 10.000852 10.371276 10.228825 40 H 8.305098 8.541692 8.202159 8.234300 8.265154 41 H 5.936152 6.332393 6.118608 6.072578 5.934867 42 H 4.305813 5.242897 5.254458 4.231881 2.933981 43 H 4.676037 5.872256 6.281388 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097032 4.721656 3.024831 2.507392 1.400824 27 C 7.281677 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209431 4.268415 2.793507 29 C 6.486410 5.516679 4.953247 3.764001 2.421446 30 C 5.125058 4.130578 3.771789 2.484877 1.400292 31 C 8.829907 7.726985 6.623697 5.706799 4.231903 32 H 6.320223 7.339357 9.052711 9.475914 10.908694 33 H 4.999394 6.450232 8.783473 8.595302 9.769723 34 H 2.968771 3.076154 4.279154 4.701678 6.052668 35 H 4.842937 5.244584 6.654017 6.264968 6.981863 36 H 1.085543 2.129428 4.483872 3.906918 4.937875 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291926 4.839895 2.725378 2.734146 2.161375 39 H 8.227242 6.869128 5.071575 4.655328 3.406622 40 H 6.949366 6.155327 5.896410 4.634549 3.406265 41 H 4.466921 3.730115 4.035690 2.673466 2.145541 42 H 2.752524 4.145138 6.480888 6.199317 7.341427 43 H 3.077337 4.102061 6.081191 6.113102 7.381794 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249438 13.639029 12.769223 11.391957 33 H 11.047006 12.169958 12.157105 11.016438 9.767260 34 H 6.985974 8.266544 8.714491 7.997223 6.665134 35 H 8.114413 8.972896 8.842807 7.825098 6.828477 36 H 6.256488 7.319960 7.303547 6.217662 4.927890 37 H 2.914793 4.248420 5.283670 5.309347 4.310934 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599612 9.713042 9.737726 8.653309 7.387266 43 H 8.470740 9.682892 9.934977 9.031889 7.721380 31 32 33 34 35 31 C 0.000000 32 H 15.054181 0.000000 33 H 13.448181 4.165531 0.000000 34 H 10.112855 5.561699 6.092741 0.000000 35 H 9.972612 8.003790 6.997595 4.185578 0.000000 36 H 8.622634 6.889625 4.865445 3.979353 5.083135 37 H 6.626402 9.743005 9.761298 4.968422 7.445116 38 H 4.587856 11.772495 11.255796 6.877771 8.490672 39 H 2.672164 14.060656 13.148269 9.052588 9.897748 40 H 2.673248 13.250270 11.202920 8.612489 7.985662 41 H 4.602988 10.766433 8.885857 6.258051 6.131391 42 H 11.045228 5.193494 2.568674 4.792612 6.215872 43 H 11.294513 4.798112 3.534794 4.763701 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605895 2.255513 0.000000 39 H 8.319480 4.703007 2.462461 0.000000 40 H 6.540992 6.331135 4.957396 4.298185 0.000000 41 H 4.124326 4.781607 4.293615 4.957497 2.485961 42 H 2.492206 7.489583 8.827431 10.680018 8.921699 43 H 3.227046 6.963878 8.499303 10.550144 9.473373 41 42 43 41 H 0.000000 42 H 6.571573 0.000000 43 H 7.097914 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256886 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7046366326 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2865. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2128 1821. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 956. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2902 940. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001589 -0.000000280 -0.000000046 2 9 -0.000000776 -0.000002039 0.000000378 3 9 -0.000001986 0.000001330 0.000000022 4 8 0.000001117 0.000000781 -0.000000333 5 1 0.000001104 0.000000929 -0.000000213 6 7 -0.000000496 0.000002491 -0.000000562 7 7 0.000000604 0.000001938 -0.000000432 8 7 -0.000000198 0.000001953 -0.000000379 9 7 0.000000293 -0.000000147 -0.000000242 10 7 -0.000000205 -0.000002300 0.000000328 11 6 0.000000151 0.000001965 -0.000000160 12 6 -0.000000743 0.000002605 -0.000000234 13 6 0.000000001 0.000002057 -0.000000324 14 6 0.000000161 0.000001129 -0.000000083 15 6 -0.000000673 0.000000367 -0.000000133 16 6 -0.000000144 -0.000000567 0.000000152 17 6 -0.000000656 -0.000001336 0.000000374 18 6 -0.000002051 -0.000001147 0.000000331 19 6 -0.000001900 0.000000188 0.000000155 20 6 -0.000001093 0.000000169 0.000000108 21 6 -0.000000075 0.000000608 0.000000024 22 6 0.000000567 0.000000041 -0.000000112 23 6 0.000001637 -0.000001036 -0.000000053 24 6 0.000000728 -0.000000815 0.000000114 25 6 0.000000587 -0.000001067 0.000000210 26 6 0.000001243 -0.000001555 0.000000094 27 6 0.000000988 -0.000002038 0.000000102 28 6 0.000000213 -0.000001776 0.000000110 29 6 -0.000000335 -0.000001097 0.000000164 30 6 -0.000000194 -0.000000932 0.000000135 31 6 -0.000000118 -0.000001800 0.000000808 32 1 0.000000618 0.000001884 -0.000000419 33 1 -0.000001328 0.000002914 -0.000000357 34 1 0.000000500 -0.000000636 0.000000063 35 1 -0.000002211 -0.000001569 0.000000519 36 1 -0.000000613 0.000000969 -0.000000159 37 1 0.000002172 -0.000001368 0.000000039 38 1 0.000001899 -0.000001641 0.000000074 39 1 0.000001485 -0.000002212 0.000000257 40 1 -0.000001089 -0.000001058 0.000000352 41 1 -0.000000690 -0.000000540 0.000000174 42 1 -0.000000641 0.000002210 -0.000000334 43 1 0.000000561 0.000002429 -0.000000511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002914 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 0.000000418 RMS 0.000000082 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= 1.32D-11 DEPred=-4.96D-11 R=-2.66D-01 Trust test=-2.66D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.16522198D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47030 0.52970 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 0.00000 -0.00000 2.60750 R7 2.55952 0.00000 -0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 -0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 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0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 0.00000 -0.00000 0.00089 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 0.000015 0.000004 NO Predicted change in Energy=-2.658972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584634 5.330258 7.265212 2 9 0 -1.125418 7.963648 3.821207 3 9 0 3.877704 9.621055 3.833783 4 8 0 3.100393 5.639146 4.899515 5 1 0 3.273685 5.388920 3.970154 6 7 0 5.295556 7.402833 0.961021 7 7 0 4.412884 6.002096 2.487238 8 7 0 4.967169 7.072501 3.096494 9 7 0 2.037913 7.548862 8.475190 10 7 0 -0.336794 9.378611 15.477747 11 6 0 4.632037 6.248129 1.207812 12 6 0 5.484371 7.896150 2.171185 13 6 0 4.926706 7.188464 4.545416 14 6 0 3.519862 6.944324 5.056014 15 6 0 2.407636 8.020046 4.911256 16 6 0 1.048158 7.531974 4.566379 17 6 0 0.103978 8.391334 4.139976 18 6 0 0.340267 9.823152 4.264327 19 6 0 1.629377 10.191001 4.202183 20 6 0 2.656455 9.360464 4.347687 21 6 0 3.044769 7.597290 6.287411 22 6 0 2.261846 6.935268 7.351265 23 6 0 0.958176 5.544109 8.847038 24 6 0 1.299529 6.773128 9.341385 25 6 0 0.947520 7.316333 10.666805 26 6 0 0.338366 6.517518 11.643090 27 6 0 0.004344 7.043572 12.880745 28 6 0 0.282825 8.386620 13.160066 29 6 0 0.896383 9.193143 12.195979 30 6 0 1.224998 8.657221 10.959796 31 6 0 -0.060406 8.936576 14.444093 32 1 0 4.301041 5.570785 0.434185 33 1 0 5.970534 8.826995 2.424547 34 1 0 0.817723 6.479344 4.673701 35 1 0 -0.478050 10.458563 4.597177 36 1 0 3.667893 8.390616 6.688350 37 1 0 0.377307 4.763376 9.315542 38 1 0 0.129623 5.472150 11.442416 39 1 0 -0.466133 6.422506 13.634587 40 1 0 1.110342 10.232221 12.420010 41 1 0 1.700226 9.271560 10.204345 42 1 0 5.298534 8.173792 4.816163 43 1 0 5.571038 6.420346 4.982508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112759 0.000000 3 F 5.953471 5.270520 0.000000 4 O 2.826563 4.942018 4.194711 0.000000 5 H 3.703206 5.099364 4.277196 0.977934 0.000000 6 N 7.603245 7.051530 3.896611 4.841598 4.147131 7 N 5.592799 6.024944 3.898265 2.770099 1.967944 8 N 5.644038 6.199917 2.868042 2.964835 2.542758 9 N 2.567434 5.642541 5.405689 4.190624 5.146633 10 N 9.355574 11.768558 12.385582 11.734429 12.703459 11 C 6.842605 6.551421 4.340665 4.042952 3.195918 12 C 6.909476 6.812961 2.884599 4.268630 3.796001 13 C 4.692511 6.144395 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964252 1.379831 1.912845 15 C 3.667888 3.697818 2.425959 2.479665 2.925498 16 C 3.524069 2.337960 3.592671 2.811662 3.146607 17 C 4.618402 1.340128 3.980825 4.138833 4.369253 18 C 5.544354 2.408805 3.569267 5.052491 5.324837 19 C 5.745518 3.563024 2.348516 4.834206 5.081099 20 C 5.089530 4.065813 1.350353 3.788113 4.036913 21 C 2.868366 4.858687 3.287810 2.400765 3.209202 22 C 1.744156 4.999243 4.711383 2.897269 3.853170 23 C 1.714746 5.954369 7.090688 4.492333 5.400894 24 C 2.544337 6.145736 6.715009 4.925366 5.887567 25 C 3.990144 7.181804 7.783824 6.380396 7.346502 26 C 4.704103 8.088004 9.118340 7.340036 8.292392 27 C 6.080047 9.175954 10.173193 8.675134 9.634577 28 C 6.766488 9.453906 10.071074 9.150082 10.118593 29 C 6.301431 8.702652 8.888065 8.409931 9.369518 30 C 4.984774 7.547513 7.664586 7.025161 7.983358 31 C 8.200489 10.720380 11.338249 10.581241 11.550127 32 H 7.355247 6.829654 5.304826 4.624436 3.686681 33 H 7.409138 7.283444 2.645074 4.952328 4.634896 34 H 2.936747 2.589537 4.465344 2.442849 2.777725 35 H 6.137800 2.691805 4.500753 6.010278 6.337977 36 H 3.746803 5.601664 3.115534 3.330551 4.068682 37 H 2.445986 6.533578 8.117851 5.261507 6.111749 38 H 4.425633 8.115758 9.442078 7.187692 8.107204 39 H 6.779941 9.955512 11.187287 9.467589 10.414211 40 H 7.129246 9.169758 9.041853 9.034073 9.976857 41 H 4.917899 7.102066 6.741485 6.579978 7.511045 42 H 5.279828 6.503942 2.253530 3.356070 3.545598 43 H 4.721275 6.969428 3.798880 2.592536 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624843 6.143113 0.000000 10 N 15.695935 14.237753 13.665489 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431144 12 C 1.320421 2.198957 1.342420 7.192994 14.599597 13 C 3.609695 2.430551 1.454119 4.890617 12.329518 14 C 4.486902 2.878175 2.439436 3.775236 11.375942 15 C 4.932078 3.737514 3.277562 3.613909 11.001287 16 C 5.572761 4.240841 4.210739 4.032209 11.152852 17 C 6.167282 5.196795 5.145756 4.821198 11.389207 18 C 6.428426 5.860437 5.508006 5.077969 11.242634 19 C 5.632040 5.313744 4.699835 5.040475 11.474500 20 C 4.718758 4.221961 3.484202 4.549811 11.525541 21 C 5.785696 4.342545 3.762044 2.408835 9.953409 22 C 7.089234 5.399679 5.043876 1.299943 8.874827 23 C 9.190048 7.252021 7.174731 2.307193 7.768311 24 C 9.305657 7.567483 7.248439 1.377413 6.864476 25 C 10.635560 8.980050 8.574768 2.458903 5.389583 26 C 11.809493 10.034789 9.735406 3.740016 4.831800 27 C 13.046295 11.337763 10.970963 4.878487 3.509017 28 C 13.225430 11.689850 11.177901 5.072498 2.596077 29 C 12.197632 10.807785 10.191617 4.225047 3.510715 30 C 10.868231 9.433798 8.851368 2.839464 4.834405 31 C 14.588761 13.099156 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196228 33 H 2.150754 3.226493 2.129907 7.328671 14.507677 34 H 5.889637 4.234805 4.478540 4.133286 11.245713 35 H 7.476205 6.945011 6.585429 5.462180 10.934946 36 H 6.035503 4.889722 4.040665 2.560895 9.709127 37 H 10.047583 8.027829 8.066936 3.350035 7.731953 38 H 11.843735 9.940945 9.778415 4.093744 5.635767 39 H 13.956267 12.175588 11.874118 5.844510 3.486047 40 H 12.523174 11.289850 10.572933 4.860289 3.488926 41 H 10.092452 8.809180 8.125905 2.464081 5.654173 42 H 3.931476 3.305228 2.068794 4.940715 12.119318 43 H 4.148920 2.782558 2.084950 5.094639 12.401767 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617665 1.516418 0.000000 15 C 4.669384 4.121849 2.677887 1.554085 0.000000 16 C 5.076653 5.054657 3.893786 2.587352 1.485037 17 C 5.804672 5.750649 4.986981 3.821155 2.457553 18 C 6.367287 5.878467 5.296792 4.361678 2.818460 19 C 5.790376 4.924659 4.472741 3.852774 2.412782 20 C 4.842351 3.857264 3.148129 2.661753 1.475209 21 C 5.490170 4.794193 2.596799 1.472554 1.574314 22 C 6.620572 6.175855 3.877934 2.617416 2.674255 23 C 8.505919 8.401520 6.079233 4.784840 4.870480 24 C 8.805466 8.377699 6.027456 4.829450 4.733788 25 C 10.207314 9.648563 7.302169 6.183552 5.979423 26 C 11.287302 10.867335 8.478207 7.327595 7.201184 27 C 12.581956 12.060358 9.681340 8.578760 8.381054 28 C 12.897486 12.167668 9.859685 8.845015 8.525964 29 C 11.973639 11.100825 8.876562 7.932146 7.531748 30 C 10.607206 9.795977 7.550109 6.561636 6.195923 31 C 14.298458 13.507454 11.221006 10.243214 9.889704 32 H 1.080210 3.134448 4.462126 4.884481 5.443164 33 H 3.150011 1.080287 2.876186 4.058924 4.419178 34 H 5.158957 5.481563 4.171696 2.768379 2.226661 35 H 7.438315 6.928337 6.317247 5.342630 3.791067 36 H 5.962895 4.893757 2.760787 2.185908 2.209894 37 H 9.275909 9.324066 7.023687 5.725012 5.841735 38 H 11.208077 10.977469 8.574751 7.378832 7.371376 39 H 13.433037 12.999604 10.596340 9.473773 9.322403 40 H 12.409218 11.385419 9.264897 8.416917 7.934613 41 H 9.933491 8.985720 6.839074 5.935690 5.484843 42 H 4.143982 2.665994 1.087397 2.175499 2.896545 43 H 3.893547 3.176326 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726961 4.044955 3.616469 2.649925 22 C 3.095914 4.133872 4.643438 4.573459 3.880563 23 C 4.720566 5.567116 6.300259 6.604453 6.139452 24 C 4.841458 5.576970 5.999946 6.180781 5.785549 25 C 6.105066 6.668335 6.902509 7.107741 6.857856 26 C 7.184202 7.737109 8.085380 8.398112 8.165708 27 C 8.393853 8.844628 9.059888 9.373606 9.231184 28 C 8.669926 9.021864 9.011165 9.236486 9.178263 29 C 7.809822 8.134494 7.976044 8.089115 8.044970 30 C 6.494092 6.916454 6.853572 6.941278 6.801736 31 C 10.038479 10.319843 10.226153 10.455892 10.464150 32 H 5.612712 6.269268 6.959909 6.533146 5.690503 33 H 5.522165 6.127722 6.006415 4.885299 3.868614 34 H 1.082889 2.109502 3.402440 3.828513 3.433376 35 H 3.300785 2.195728 1.088200 2.160754 3.330644 36 H 3.478942 4.381290 4.359029 3.684828 2.728060 37 H 5.538025 6.326395 7.149649 7.561299 7.141941 38 H 7.236468 7.864346 8.396461 8.771420 8.475792 39 H 9.260475 9.713339 10.000823 10.371257 10.228816 40 H 8.305102 8.541698 8.202166 8.234305 8.265158 41 H 5.936161 6.332407 6.118624 6.072590 5.934874 42 H 4.305812 5.242897 5.254457 4.231881 2.933981 43 H 4.676036 5.872256 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097034 4.721658 3.024830 2.507393 1.400824 27 C 7.281679 5.973541 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209432 4.268415 2.793507 29 C 6.486408 5.516679 4.953249 3.764002 2.421446 30 C 5.125057 4.130578 3.771791 2.484878 1.400292 31 C 8.829908 7.726985 6.623698 5.706800 4.231904 32 H 6.320221 7.339355 9.052710 9.475912 10.908692 33 H 4.999399 6.450236 8.783476 8.595307 9.769728 34 H 2.968770 3.076151 4.279151 4.701672 6.052660 35 H 4.842936 5.244581 6.654015 6.264960 6.981850 36 H 1.085542 2.129428 4.483871 3.906919 4.937876 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291930 4.839898 2.725375 2.734147 2.161375 39 H 8.227245 6.869129 5.071575 4.655329 3.406622 40 H 6.949363 6.155326 5.896412 4.634550 3.406265 41 H 4.466918 3.730113 4.035692 2.673466 2.145541 42 H 2.752523 4.145137 6.480887 6.199317 7.341429 43 H 3.077336 4.102061 6.081190 6.113104 7.381798 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456683 3.724329 32 H 11.926385 13.249436 13.639026 12.769220 11.391954 33 H 11.047015 12.169967 12.157111 11.016440 9.767262 34 H 6.985958 8.266529 8.714482 7.997222 6.665134 35 H 8.114385 8.972868 8.842790 7.825097 6.828479 36 H 6.256493 7.319964 7.303548 6.217660 4.927887 37 H 2.914791 4.248419 5.283672 5.309350 4.310937 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599619 9.713049 9.737728 8.653306 7.387261 43 H 8.470752 9.682904 9.934982 9.031886 7.721375 31 32 33 34 35 31 C 0.000000 32 H 15.054179 0.000000 33 H 13.448187 4.165531 0.000000 34 H 10.112846 5.561698 6.092752 0.000000 35 H 9.972594 8.003786 6.997612 4.185578 0.000000 36 H 8.622636 6.889623 4.865449 3.979352 5.083133 37 H 6.626404 9.743003 9.761301 4.968420 7.445116 38 H 4.587856 11.772495 11.255808 6.877749 8.490635 39 H 2.672164 14.060655 13.148280 9.052568 9.897711 40 H 2.673249 13.250266 11.202920 8.612492 7.985670 41 H 4.602988 10.766430 8.885856 6.258059 6.131410 42 H 11.045231 5.193493 2.568674 4.792611 6.215871 43 H 11.294519 4.798114 3.534787 4.763701 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605903 2.255505 0.000000 39 H 8.319486 4.703005 2.462461 0.000000 40 H 6.540987 6.331140 4.957396 4.298185 0.000000 41 H 4.124318 4.781611 4.293615 4.957497 2.485961 42 H 2.492205 7.489581 8.827443 10.680028 8.921692 43 H 3.227045 6.963876 8.499323 10.550161 9.473364 41 42 43 41 H 0.000000 42 H 6.571562 0.000000 43 H 7.097900 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256889 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049005427 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000027 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2126. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2669 633. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2541 896. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001579 -0.000000476 -0.000000132 2 9 -0.000000624 -0.000002007 0.000000386 3 9 -0.000001673 0.000001364 -0.000000036 4 8 0.000001024 0.000000757 -0.000000137 5 1 0.000001169 0.000000943 -0.000000358 6 7 -0.000000691 0.000002569 -0.000000344 7 7 0.000000592 0.000001848 -0.000000314 8 7 -0.000000129 0.000002300 -0.000000391 9 7 0.000000160 -0.000000310 0.000000127 10 7 -0.000000191 -0.000002257 0.000000408 11 6 0.000000311 0.000001966 -0.000000538 12 6 -0.000000652 0.000002402 -0.000000256 13 6 -0.000000048 0.000001973 -0.000000351 14 6 0.000000342 0.000001198 -0.000000291 15 6 -0.000000543 0.000000165 -0.000000032 16 6 -0.000000234 -0.000000577 0.000000141 17 6 -0.000000845 -0.000001059 0.000000310 18 6 -0.000001745 -0.000001118 0.000000399 19 6 -0.000002112 -0.000000243 0.000000241 20 6 -0.000001544 0.000000578 0.000000030 21 6 -0.000000115 0.000000611 -0.000000071 22 6 0.000000458 0.000000101 -0.000000014 23 6 0.000001530 -0.000000872 0.000000060 24 6 0.000000920 -0.000000628 0.000000033 25 6 0.000000634 -0.000001059 0.000000072 26 6 0.000001302 -0.000001534 0.000000132 27 6 0.000001083 -0.000001817 0.000000256 28 6 0.000000214 -0.000001665 0.000000240 29 6 -0.000000507 -0.000001249 0.000000240 30 6 -0.000000291 -0.000000930 0.000000185 31 6 -0.000000052 -0.000002037 0.000000300 32 1 0.000000596 0.000001888 -0.000000402 33 1 -0.000001376 0.000002826 -0.000000385 34 1 0.000000476 -0.000000789 0.000000083 35 1 -0.000002169 -0.000001597 0.000000494 36 1 -0.000000559 0.000001043 -0.000000137 37 1 0.000002149 -0.000001386 0.000000016 38 1 0.000001969 -0.000001707 0.000000106 39 1 0.000001585 -0.000002242 0.000000229 40 1 -0.000001155 -0.000001077 0.000000291 41 1 -0.000000779 -0.000000534 0.000000184 42 1 -0.000000622 0.000002232 -0.000000327 43 1 0.000000563 0.000002405 -0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002826 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 0.000000174 RMS 0.000000042 Search for a local minimum. Step number 187 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= -1.64D-11 DEPred=-2.66D-11 R= 6.16D-01 Trust test= 6.16D-01 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-4.02421363D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.62239 0.37761 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 0.00000 -0.00000 2.55952 R8 2.49523 0.00000 -0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 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0.00000 -0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 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 0.000005 0.000004 NO Predicted change in Energy=-6.580031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584629 5.330259 7.265211 2 9 0 -1.125417 7.963652 3.821203 3 9 0 3.877707 9.621055 3.833787 4 8 0 3.100391 5.639146 4.899515 5 1 0 3.273684 5.388919 3.970154 6 7 0 5.295555 7.402833 0.961022 7 7 0 4.412886 6.002094 2.487238 8 7 0 4.967169 7.072499 3.096494 9 7 0 2.037913 7.548862 8.475191 10 7 0 -0.336791 9.378610 15.477748 11 6 0 4.632037 6.248128 1.207813 12 6 0 5.484371 7.896149 2.171187 13 6 0 4.926705 7.188462 4.545417 14 6 0 3.519861 6.944323 5.056014 15 6 0 2.407636 8.020047 4.911256 16 6 0 1.048159 7.531976 4.566378 17 6 0 0.103980 8.391337 4.139973 18 6 0 0.340270 9.823154 4.264324 19 6 0 1.629381 10.191002 4.202182 20 6 0 2.656457 9.360464 4.347687 21 6 0 3.044768 7.597289 6.287411 22 6 0 2.261844 6.935268 7.351265 23 6 0 0.958172 5.544111 8.847037 24 6 0 1.299527 6.773128 9.341385 25 6 0 0.947519 7.316333 10.666805 26 6 0 0.338374 6.517515 11.643093 27 6 0 0.004353 7.043568 12.880749 28 6 0 0.282826 8.386619 13.160067 29 6 0 0.896375 9.193145 12.195976 30 6 0 1.224989 8.657223 10.959793 31 6 0 -0.060404 8.936575 14.444094 32 1 0 4.301042 5.570785 0.434184 33 1 0 5.970533 8.826994 2.424549 34 1 0 0.817721 6.479346 4.673700 35 1 0 -0.478047 10.458566 4.597174 36 1 0 3.667892 8.390615 6.688350 37 1 0 0.377300 4.763379 9.315540 38 1 0 0.129639 5.472145 11.442423 39 1 0 -0.466116 6.422501 13.634594 40 1 0 1.110327 10.232225 12.420005 41 1 0 1.700210 9.271564 10.204340 42 1 0 5.298535 8.173789 4.816164 43 1 0 5.571036 6.420343 4.982509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112759 0.000000 3 F 5.953470 5.270521 0.000000 4 O 2.826564 4.942018 4.194711 0.000000 5 H 3.703208 5.099365 4.277197 0.977934 0.000000 6 N 7.603245 7.051527 3.896612 4.841598 4.147130 7 N 5.592801 6.024945 3.898268 2.770100 1.967944 8 N 5.644039 6.199916 2.868042 2.964835 2.542757 9 N 2.567434 5.642544 5.405687 4.190624 5.146634 10 N 9.355574 11.768563 12.385580 11.734429 12.703459 11 C 6.842606 6.551420 4.340667 4.042953 3.195918 12 C 6.909476 6.812958 2.884599 4.268629 3.796001 13 C 4.692512 6.144395 2.743051 2.420989 2.510331 14 C 3.351250 4.913491 2.964251 1.379831 1.912845 15 C 3.667888 3.697818 2.425959 2.479664 2.925499 16 C 3.524069 2.337960 3.592671 2.811662 3.146607 17 C 4.618401 1.340128 3.980826 4.138833 4.369253 18 C 5.544353 2.408805 3.569267 5.052490 5.324837 19 C 5.745518 3.563024 2.348516 4.834205 5.081099 20 C 5.089530 4.065813 1.350353 3.788113 4.036913 21 C 2.868366 4.858688 3.287809 2.400765 3.209202 22 C 1.744156 4.999244 4.711381 2.897270 3.853171 23 C 1.714746 5.954371 7.090687 4.492334 5.400895 24 C 2.544337 6.145739 6.715008 4.925366 5.887567 25 C 3.990144 7.181808 7.783822 6.380396 7.346503 26 C 4.704103 8.088014 9.118339 7.340035 8.292392 27 C 6.080047 9.175964 10.173191 8.675134 9.634577 28 C 6.766488 9.453911 10.071072 9.150082 10.118593 29 C 6.301431 8.702651 8.888063 8.409931 9.369519 30 C 4.984774 7.547511 7.664584 7.025161 7.983359 31 C 8.200489 10.720385 11.338248 10.581241 11.550127 32 H 7.355248 6.829653 5.304828 4.624436 3.686682 33 H 7.409138 7.283440 2.645072 4.952328 4.634895 34 H 2.936746 2.589537 4.465345 2.442849 2.777725 35 H 6.137800 2.691805 4.500753 6.010278 6.337977 36 H 3.746803 5.601664 3.115531 3.330551 4.068681 37 H 2.445986 6.533579 8.117850 5.261508 6.111750 38 H 4.425633 8.115773 9.442077 7.187691 8.107203 39 H 6.779940 9.955525 11.187286 9.467588 10.414211 40 H 7.129245 9.169753 9.041851 9.034074 9.976858 41 H 4.917898 7.102059 6.741482 6.579980 7.511047 42 H 5.279829 6.503942 2.253530 3.356069 3.545597 43 H 4.721276 6.969427 3.798880 2.592536 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624844 6.143113 0.000000 10 N 15.695934 14.237754 13.665489 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192993 14.599596 13 C 3.609695 2.430551 1.454119 4.890617 12.329517 14 C 4.486901 2.878176 2.439436 3.775236 11.375942 15 C 4.932076 3.737515 3.277562 3.613909 11.001288 16 C 5.572759 4.240843 4.210739 4.032210 11.152854 17 C 6.167279 5.196796 5.145755 4.821200 11.389211 18 C 6.428422 5.860438 5.508006 5.077971 11.242638 19 C 5.632037 5.313745 4.699834 5.040477 11.474502 20 C 4.718756 4.221962 3.484201 4.549811 11.525542 21 C 5.785696 4.342546 3.762044 2.408835 9.953409 22 C 7.089233 5.399680 5.043876 1.299943 8.874827 23 C 9.190048 7.252023 7.174731 2.307193 7.768310 24 C 9.305657 7.567484 7.248439 1.377413 6.864476 25 C 10.635560 8.980051 8.574768 2.458903 5.389583 26 C 11.809491 10.034789 9.735405 3.740015 4.831800 27 C 13.046294 11.337764 10.970962 4.878486 3.509017 28 C 13.225430 11.689851 11.177901 5.072498 2.596077 29 C 12.197631 10.807787 10.191618 4.225047 3.510715 30 C 10.868230 9.433800 8.851369 2.839465 4.834405 31 C 14.588760 13.099157 12.550669 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196229 33 H 2.150754 3.226493 2.129907 7.328669 14.507675 34 H 5.889635 4.234807 4.478540 4.133287 11.245714 35 H 7.476201 6.945012 6.585428 5.462183 10.934951 36 H 6.035502 4.889723 4.040665 2.560895 9.709127 37 H 10.047583 8.027831 8.066937 3.350035 7.731953 38 H 11.843733 9.940945 9.778413 4.093743 5.635767 39 H 13.956266 12.175588 11.874116 5.844510 3.486047 40 H 12.523174 11.289852 10.572935 4.860289 3.488925 41 H 10.092452 8.809183 8.125908 2.464083 5.654173 42 H 3.931476 3.305228 2.068794 4.940715 12.119318 43 H 4.148920 2.782557 2.084950 5.094639 12.401766 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617665 1.516418 0.000000 15 C 4.669384 4.121847 2.677888 1.554085 0.000000 16 C 5.076653 5.054655 3.893786 2.587352 1.485037 17 C 5.804672 5.750647 4.986981 3.821155 2.457553 18 C 6.367287 5.878465 5.296792 4.361678 2.818460 19 C 5.790376 4.924657 4.472741 3.852774 2.412782 20 C 4.842351 3.857262 3.148130 2.661753 1.475209 21 C 5.490171 4.794192 2.596800 1.472554 1.574314 22 C 6.620573 6.175855 3.877934 2.617416 2.674255 23 C 8.505920 8.401520 6.079234 4.784841 4.870480 24 C 8.805467 8.377698 6.027456 4.829451 4.733788 25 C 10.207315 9.648562 7.302169 6.183552 5.979423 26 C 11.287302 10.867333 8.478205 7.327594 7.201186 27 C 12.581956 12.060357 9.681337 8.578760 8.381056 28 C 12.897487 12.167667 9.859685 8.845015 8.525965 29 C 11.973639 11.100825 8.876563 7.932146 7.531748 30 C 10.607207 9.795977 7.550111 6.561636 6.195922 31 C 14.298458 13.507453 11.221006 10.243214 9.889705 32 H 1.080210 3.134448 4.462126 4.884481 5.443164 33 H 3.150011 1.080287 2.876187 4.058923 4.419175 34 H 5.158957 5.481562 4.171696 2.768380 2.226661 35 H 7.438314 6.928334 6.317247 5.342631 3.791067 36 H 5.962895 4.893757 2.760787 2.185908 2.209894 37 H 9.275911 9.324066 7.023688 5.725013 5.841735 38 H 11.208077 10.977466 8.574746 7.378830 7.371378 39 H 13.433037 12.999602 10.596337 9.473772 9.322405 40 H 12.409220 11.385420 9.264900 8.416919 7.934611 41 H 9.933493 8.985721 6.839078 5.935692 5.484841 42 H 4.143983 2.665994 1.087397 2.175499 2.896546 43 H 3.893547 3.176326 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726961 4.044956 3.616469 2.649924 22 C 3.095915 4.133873 4.643439 4.573460 3.880563 23 C 4.720567 5.567117 6.300259 6.604453 6.139452 24 C 4.841459 5.576972 5.999948 6.180782 5.785549 25 C 6.105068 6.668338 6.902512 7.107743 6.857856 26 C 7.184207 7.737116 8.085387 8.398117 8.165710 27 C 8.393857 8.844635 9.059895 9.373611 9.231186 28 C 8.669927 9.021868 9.011169 9.236488 9.178264 29 C 7.809821 8.134493 7.976043 8.089114 8.044969 30 C 6.494091 6.916452 6.853570 6.941277 6.801734 31 C 10.038481 10.319846 10.226157 10.455895 10.464151 32 H 5.612713 6.269268 6.959909 6.533146 5.690504 33 H 5.522162 6.127718 6.006411 4.885294 3.868611 34 H 1.082889 2.109502 3.402440 3.828513 3.433376 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478942 4.381290 4.359029 3.684828 2.728060 37 H 5.538025 6.326395 7.149649 7.561298 7.141940 38 H 7.236476 7.864357 8.396472 8.771427 8.475795 39 H 9.260481 9.713349 10.000833 10.371264 10.228819 40 H 8.305099 8.541694 8.202162 8.234302 8.265156 41 H 5.936157 6.332400 6.118617 6.072584 5.934870 42 H 4.305813 5.242897 5.254458 4.231881 2.933981 43 H 4.676036 5.872256 6.281388 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097034 4.721657 3.024830 2.507392 1.400824 27 C 7.281678 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209431 4.268415 2.793507 29 C 6.486409 5.516679 4.953248 3.764002 2.421446 30 C 5.125057 4.130578 3.771790 2.484877 1.400292 31 C 8.829908 7.726985 6.623697 5.706800 4.231903 32 H 6.320222 7.339356 9.052711 9.475914 10.908693 33 H 4.999398 6.450235 8.783476 8.595306 9.769727 34 H 2.968771 3.076152 4.279151 4.701673 6.052662 35 H 4.842937 5.244582 6.654016 6.264963 6.981855 36 H 1.085542 2.129428 4.483872 3.906918 4.937876 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291929 4.839897 2.725376 2.734147 2.161375 39 H 8.227244 6.869128 5.071575 4.655329 3.406622 40 H 6.949364 6.155326 5.896412 4.634550 3.406265 41 H 4.466919 3.730114 4.035691 2.673466 2.145541 42 H 2.752523 4.145138 6.480887 6.199317 7.341428 43 H 3.077336 4.102061 6.081190 6.113104 7.381797 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724329 32 H 11.926386 13.249437 13.639027 12.769221 11.391955 33 H 11.047012 12.169964 12.157109 11.016440 9.767262 34 H 6.985963 8.266533 8.714484 7.997221 6.665132 35 H 8.114395 8.972877 8.842795 7.825096 6.828477 36 H 6.256491 7.319963 7.303548 6.217661 4.927888 37 H 2.914792 4.248419 5.283671 5.309348 4.310936 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392550 3.873379 3.395354 2.149167 1.083494 42 H 8.599616 9.713047 9.737728 8.653307 7.387263 43 H 8.470748 9.682900 9.934982 9.031888 7.721378 31 32 33 34 35 31 C 0.000000 32 H 15.054180 0.000000 33 H 13.448186 4.165531 0.000000 34 H 10.112848 5.561699 6.092750 0.000000 35 H 9.972599 8.003785 6.997607 4.185578 0.000000 36 H 8.622635 6.889623 4.865448 3.979352 5.083134 37 H 6.626403 9.743004 9.761301 4.968420 7.445116 38 H 4.587856 11.772495 11.255804 6.877756 8.490648 39 H 2.672165 14.060656 13.148276 9.052574 9.897724 40 H 2.673249 13.250267 11.202920 8.612489 7.985665 41 H 4.602988 10.766431 8.885857 6.258055 6.131402 42 H 11.045230 5.193493 2.568674 4.792612 6.215872 43 H 11.294518 4.798113 3.534789 4.763701 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605900 2.255508 0.000000 39 H 8.319484 4.703006 2.462461 0.000000 40 H 6.540989 6.331138 4.957396 4.298186 0.000000 41 H 4.124322 4.781610 4.293615 4.957497 2.485961 42 H 2.492206 7.489582 8.827439 10.680025 8.921695 43 H 3.227046 6.963877 8.499316 10.550156 9.473369 41 42 43 41 H 0.000000 42 H 6.571567 0.000000 43 H 7.097906 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256889 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7048330826 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000008 0.000006 -0.000004 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1929 39. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2669. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 3229 3106. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001566 -0.000000576 -0.000000243 2 9 -0.000000586 -0.000001999 0.000000431 3 9 -0.000001650 0.000001346 -0.000000112 4 8 0.000001032 0.000000736 -0.000000167 5 1 0.000001140 0.000000921 -0.000000353 6 7 -0.000000529 0.000002534 -0.000000252 7 7 0.000000476 0.000001796 -0.000000222 8 7 -0.000000003 0.000002354 -0.000000433 9 7 0.000000019 -0.000000371 0.000000200 10 7 -0.000000238 -0.000002247 0.000000431 11 6 0.000000260 0.000002053 -0.000000582 12 6 -0.000000777 0.000002436 -0.000000295 13 6 -0.000000025 0.000001975 -0.000000390 14 6 0.000000270 0.000001171 -0.000000261 15 6 -0.000000463 0.000000237 -0.000000022 16 6 -0.000000254 -0.000000568 0.000000105 17 6 -0.000000885 -0.000001091 0.000000268 18 6 -0.000001673 -0.000001056 0.000000386 19 6 -0.000002105 -0.000000293 0.000000242 20 6 -0.000001659 0.000000621 0.000000101 21 6 -0.000000072 0.000000623 -0.000000136 22 6 0.000000483 0.000000135 0.000000089 23 6 0.000001605 -0.000000828 0.000000115 24 6 0.000000966 -0.000000469 -0.000000006 25 6 0.000000661 -0.000001038 0.000000027 26 6 0.000001309 -0.000001481 0.000000011 27 6 0.000001000 -0.000001879 0.000000252 28 6 0.000000207 -0.000001670 0.000000234 29 6 -0.000000406 -0.000001217 0.000000174 30 6 -0.000000259 -0.000001055 0.000000167 31 6 -0.000000022 -0.000002001 0.000000384 32 1 0.000000592 0.000001866 -0.000000385 33 1 -0.000001373 0.000002789 -0.000000381 34 1 0.000000475 -0.000000825 0.000000081 35 1 -0.000002181 -0.000001624 0.000000517 36 1 -0.000000550 0.000001046 -0.000000106 37 1 0.000002152 -0.000001415 0.000000017 38 1 0.000001915 -0.000001699 0.000000101 39 1 0.000001529 -0.000002226 0.000000236 40 1 -0.000001125 -0.000001084 0.000000327 41 1 -0.000000755 -0.000000561 0.000000231 42 1 -0.000000631 0.000002232 -0.000000324 43 1 0.000000564 0.000002404 -0.000000457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002789 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 0.000000297 RMS 0.000000050 Search for a local minimum. Step number 188 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -1.82D-11 DEPred=-6.58D-12 R= 2.76D+00 Trust test= 2.76D+00 RLast= 2.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-3.30318904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57620 0.42380 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 -0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 0.00000 0.00000 2.74789 R13 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0.00000 0.00000 0.00747 D92 -3.12402 -0.00000 -0.00000 0.00000 -0.00000 -3.12402 D93 3.13493 -0.00000 0.00000 -0.00000 -0.00000 3.13493 D94 -0.00541 -0.00000 0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 0.00000 0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 -0.00000 0.00000 -0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 -0.00000 -0.00000 -0.00000 -0.00000 -3.14054 D99 3.12777 0.00000 0.00000 -0.00000 0.00000 3.12777 D100 -0.00892 0.00000 0.00000 -0.00000 0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D103 3.13538 0.00000 0.00000 -0.00000 0.00000 3.13538 D104 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 0.00000 -0.00000 0.00000 0.00000 0.00282 D106 -3.14003 0.00000 -0.00000 0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 -0.00000 0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 -0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.893911D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584636 5.330255 7.265213 2 9 0 -1.125420 7.963654 3.821219 3 9 0 3.877704 9.621053 3.833781 4 8 0 3.100393 5.639144 4.899514 5 1 0 3.273681 5.388920 3.970151 6 7 0 5.295558 7.402834 0.961019 7 7 0 4.412878 6.002099 2.487233 8 7 0 4.967168 7.072500 3.096491 9 7 0 2.037916 7.548860 8.475190 10 7 0 -0.336803 9.378616 15.477740 11 6 0 4.632033 6.248133 1.207808 12 6 0 5.484376 7.896147 2.171184 13 6 0 4.926706 7.188461 4.545414 14 6 0 3.519863 6.944322 5.056012 15 6 0 2.407638 8.020044 4.911257 16 6 0 1.048159 7.531974 4.566382 17 6 0 0.103978 8.391337 4.139985 18 6 0 0.340270 9.823154 4.264339 19 6 0 1.629380 10.191001 4.202191 20 6 0 2.656457 9.360463 4.347689 21 6 0 3.044772 7.597287 6.287411 22 6 0 2.261848 6.935266 7.351265 23 6 0 0.958178 5.544108 8.847038 24 6 0 1.299531 6.773127 9.341385 25 6 0 0.947521 7.316333 10.666804 26 6 0 0.338373 6.517516 11.643091 27 6 0 0.004349 7.043571 12.880745 28 6 0 0.282821 8.386622 13.160062 29 6 0 0.896372 9.193147 12.195973 30 6 0 1.224990 8.657223 10.959791 31 6 0 -0.060413 8.936580 14.444088 32 1 0 4.301034 5.570792 0.434179 33 1 0 5.970544 8.826989 2.424548 34 1 0 0.817722 6.479344 4.673702 35 1 0 -0.478045 10.458565 4.597196 36 1 0 3.667897 8.390613 6.688349 37 1 0 0.377307 4.763376 9.315542 38 1 0 0.129638 5.472146 11.442422 39 1 0 -0.466123 6.422504 13.634590 40 1 0 1.110324 10.232227 12.420001 41 1 0 1.700213 9.271563 10.204338 42 1 0 5.298536 8.173789 4.816161 43 1 0 5.571038 6.420342 4.982504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112757 0.000000 3 F 5.953472 5.270520 0.000000 4 O 2.826564 4.942020 4.194711 0.000000 5 H 3.703207 5.099365 4.277195 0.977934 0.000000 6 N 7.603248 7.051540 3.896610 4.841600 4.147134 7 N 5.592800 6.024945 3.898260 2.770099 1.967944 8 N 5.644039 6.199921 2.868040 2.964835 2.542759 9 N 2.567434 5.642535 5.405690 4.190625 5.146634 10 N 9.355574 11.768540 12.385582 11.734430 12.703459 11 C 6.842607 6.551426 4.340661 4.042954 3.195920 12 C 6.909479 6.812971 2.884601 4.268632 3.796004 13 C 4.692512 6.144397 2.743052 2.420989 2.510332 14 C 3.351250 4.913492 2.964252 1.379832 1.912845 15 C 3.667888 3.697818 2.425959 2.479664 2.925496 16 C 3.524069 2.337960 3.592670 2.811663 3.146605 17 C 4.618400 1.340128 3.980825 4.138835 4.369253 18 C 5.544350 2.408805 3.569267 5.052491 5.324836 19 C 5.745516 3.563024 2.348516 4.834205 5.081098 20 C 5.089530 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858686 3.287811 2.400765 3.209202 22 C 1.744156 4.999239 4.711384 2.897270 3.853171 23 C 1.714746 5.954363 7.090688 4.492334 5.400895 24 C 2.544338 6.145728 6.715010 4.925367 5.887567 25 C 3.990144 7.181793 7.783824 6.380397 7.346503 26 C 4.704103 8.087997 9.118341 7.340036 8.292392 27 C 6.080046 9.175944 10.173193 8.675135 9.634578 28 C 6.766488 9.453890 10.071074 9.150083 10.118593 29 C 6.301431 8.702632 8.888065 8.409932 9.369519 30 C 4.984774 7.547495 7.664586 7.025162 7.983358 31 C 8.200489 10.720363 11.338249 10.581242 11.550127 32 H 7.355249 6.829657 5.304820 4.624438 3.686683 33 H 7.409141 7.283457 2.645082 4.952331 4.634898 34 H 2.936748 2.589537 4.465343 2.442850 2.777723 35 H 6.137795 2.691805 4.500753 6.010277 6.337976 36 H 3.746803 5.601662 3.115535 3.330552 4.068682 37 H 2.445986 6.533571 8.117851 5.261509 6.111750 38 H 4.425633 8.115757 9.442078 7.187692 8.107204 39 H 6.779940 9.955505 11.187288 9.467589 10.414212 40 H 7.129245 9.169734 9.041852 9.034075 9.976858 41 H 4.917898 7.102045 6.741484 6.579980 7.511046 42 H 5.279829 6.503943 2.253533 3.356070 3.545598 43 H 4.721276 6.969429 3.798881 2.592536 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624843 6.143114 0.000000 10 N 15.695936 14.237753 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192996 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329521 14 C 4.486903 2.878174 2.439436 3.775237 11.375943 15 C 4.932080 3.737510 3.277562 3.613908 11.001284 16 C 5.572766 4.240839 4.210740 4.032206 11.152845 17 C 6.167290 5.196794 5.145758 4.821192 11.389193 18 C 6.428434 5.860435 5.508008 5.077960 11.242615 19 C 5.632046 5.313741 4.699835 5.040470 11.474488 20 C 4.718760 4.221956 3.484201 4.549809 11.525536 21 C 5.785698 4.342544 3.762044 2.408835 9.953409 22 C 7.089236 5.399679 5.043877 1.299943 8.874827 23 C 9.190051 7.252022 7.174732 2.307192 7.768310 24 C 9.305659 7.567484 7.248440 1.377413 6.864476 25 C 10.635562 8.980050 8.574769 2.458902 5.389583 26 C 11.809494 10.034789 9.735406 3.740015 4.831800 27 C 13.046296 11.337764 10.970964 4.878486 3.509017 28 C 13.225432 11.689851 11.177902 5.072497 2.596077 29 C 12.197633 10.807785 10.191619 4.225047 3.510715 30 C 10.868232 9.433798 8.851369 2.839464 4.834405 31 C 14.588762 13.099156 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196228 33 H 2.150753 3.226493 2.129907 7.328674 14.507680 34 H 5.889641 4.234803 4.478541 4.133286 11.245708 35 H 7.476214 6.945009 6.585431 5.462168 10.934921 36 H 6.035504 4.889721 4.040665 2.560896 9.709128 37 H 10.047586 8.027831 8.066937 3.350035 7.731952 38 H 11.843737 9.940946 9.778415 4.093743 5.635767 39 H 13.956268 12.175589 11.874118 5.844510 3.486047 40 H 12.523175 11.289850 10.572935 4.860289 3.488926 41 H 10.092453 8.809180 8.125907 2.464082 5.654173 42 H 3.931476 3.305228 2.068794 4.940716 12.119321 43 H 4.148919 2.782560 2.084950 5.094641 12.401772 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617667 1.516418 0.000000 15 C 4.669383 4.121852 2.677887 1.554084 0.000000 16 C 5.076654 5.054663 3.893786 2.587353 1.485037 17 C 5.804676 5.750658 4.986982 3.821155 2.457553 18 C 6.367290 5.878476 5.296792 4.361677 2.818460 19 C 5.790376 4.924666 4.472741 3.852773 2.412781 20 C 4.842349 3.857268 3.148129 2.661753 1.475209 21 C 5.490171 4.794195 2.596799 1.472554 1.574314 22 C 6.620573 6.175857 3.877935 2.617416 2.674255 23 C 8.505921 8.401523 6.079234 4.784841 4.870480 24 C 8.805467 8.377701 6.027457 4.829451 4.733787 25 C 10.207315 9.648564 7.302170 6.183552 5.979421 26 C 11.287304 10.867336 8.478207 7.327595 7.201184 27 C 12.581957 12.060360 9.681340 8.578761 8.381053 28 C 12.897487 12.167670 9.859687 8.845015 8.525962 29 C 11.973639 11.100827 8.876565 7.932147 7.531745 30 C 10.607206 9.795980 7.550113 6.561637 6.195920 31 C 14.298458 13.507456 11.221009 10.243214 9.889701 32 H 1.080210 3.134448 4.462126 4.884481 5.443162 33 H 3.150011 1.080287 2.876186 4.058926 4.419184 34 H 5.158958 5.481568 4.171697 2.768380 2.226661 35 H 7.438318 6.928346 6.317246 5.342629 3.791066 36 H 5.962895 4.893759 2.760787 2.185909 2.209894 37 H 9.275912 9.324069 7.023688 5.725013 5.841735 38 H 11.208079 10.977470 8.574749 7.378831 7.371376 39 H 13.433038 12.999605 10.596340 9.473773 9.322402 40 H 12.409218 11.385422 9.264902 8.416919 7.934609 41 H 9.933491 8.985723 6.839079 5.935692 5.484839 42 H 4.143982 2.665994 1.087397 2.175499 2.896545 43 H 3.893549 3.176324 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726959 4.044952 3.616467 2.649924 22 C 3.095913 4.133868 4.643433 4.573456 3.880563 23 C 4.720564 5.567111 6.300251 6.604448 6.139451 24 C 4.841455 5.576963 5.999936 6.180775 5.785547 25 C 6.105062 6.668326 6.902496 7.107733 6.857853 26 C 7.184200 7.737103 8.085371 8.398107 8.165706 27 C 8.393850 8.844619 9.059877 9.373599 9.231182 28 C 8.669920 9.021852 9.011149 9.236475 9.178259 29 C 7.809813 8.134478 7.976024 8.089102 8.044964 30 C 6.494085 6.916439 6.853554 6.941266 6.801731 31 C 10.038473 10.319829 10.226136 10.455881 10.464146 32 H 5.612712 6.269270 6.959911 6.533144 5.690500 33 H 5.522173 6.127733 6.006427 4.885310 3.868623 34 H 1.082889 2.109503 3.402440 3.828513 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330643 36 H 3.478941 4.381287 4.359025 3.684824 2.728060 37 H 5.538023 6.326389 7.149641 7.561294 7.141939 38 H 7.236470 7.864345 8.396457 8.771417 8.475792 39 H 9.260474 9.713334 10.000814 10.371252 10.228814 40 H 8.305092 8.541679 8.202142 8.234289 8.265151 41 H 5.936151 6.332388 6.118601 6.072574 5.934867 42 H 4.305813 5.242898 5.254457 4.231881 2.933981 43 H 4.676037 5.872257 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586846 2.540166 1.475032 0.000000 26 C 6.097034 4.721657 3.024830 2.507392 1.400824 27 C 7.281678 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209431 4.268415 2.793507 29 C 6.486409 5.516678 4.953248 3.764001 2.421446 30 C 5.125057 4.130578 3.771790 2.484877 1.400292 31 C 8.829908 7.726985 6.623697 5.706800 4.231903 32 H 6.320221 7.339356 9.052712 9.475914 10.908693 33 H 4.999402 6.450239 8.783479 8.595310 9.769731 34 H 2.968771 3.076152 4.279150 4.701671 6.052658 35 H 4.842931 5.244573 6.654005 6.264947 6.981834 36 H 1.085542 2.129428 4.483872 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291929 4.839897 2.725376 2.734147 2.161375 39 H 8.227244 6.869128 5.071574 4.655328 3.406622 40 H 6.949364 6.155326 5.896411 4.634549 3.406265 41 H 4.466919 3.730113 4.035691 2.673466 2.145541 42 H 2.752523 4.145137 6.480887 6.199318 7.341430 43 H 3.077336 4.102062 6.081191 6.113106 7.381800 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455956 1.438397 2.456683 3.724329 32 H 11.926386 13.249437 13.639026 12.769219 11.391954 33 H 11.047016 12.169969 12.157113 11.016444 9.767266 34 H 6.985959 8.266528 8.714479 7.997216 6.665129 35 H 8.114373 8.972852 8.842768 7.825070 6.828454 36 H 6.256492 7.319964 7.303549 6.217662 4.927889 37 H 2.914791 4.248419 5.283671 5.309348 4.310936 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599618 9.713049 9.737730 8.653309 7.387264 43 H 8.470752 9.682905 9.934986 9.031892 7.721381 31 32 33 34 35 31 C 0.000000 32 H 15.054179 0.000000 33 H 13.448190 4.165531 0.000000 34 H 10.112842 5.561698 6.092759 0.000000 35 H 9.972570 8.003788 6.997624 4.185578 0.000000 36 H 8.622637 6.889623 4.865451 3.979353 5.083127 37 H 6.626403 9.743006 9.761304 4.968419 7.445105 38 H 4.587856 11.772497 11.255808 6.877752 8.490628 39 H 2.672165 14.060656 13.148281 9.052569 9.897698 40 H 2.673249 13.250265 11.202925 8.612484 7.985639 41 H 4.602988 10.766429 8.885861 6.258052 6.131380 42 H 11.045233 5.193493 2.568673 4.792612 6.215870 43 H 11.294524 4.798115 3.534784 4.763701 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605901 2.255507 0.000000 39 H 8.319485 4.703005 2.462461 0.000000 40 H 6.540990 6.331138 4.957396 4.298186 0.000000 41 H 4.124322 4.781610 4.293615 4.957497 2.485961 42 H 2.492205 7.489582 8.827441 10.680027 8.921696 43 H 3.227046 6.963878 8.499320 10.550161 9.473372 41 42 43 41 H 0.000000 42 H 6.571567 0.000000 43 H 7.097908 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050588467 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000008 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1781. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1168 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1781. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3229 3106. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001588 -0.000000308 -0.000000019 2 9 -0.000000635 -0.000002004 0.000000380 3 9 -0.000001717 0.000001365 -0.000000034 4 8 0.000001048 0.000000786 -0.000000250 5 1 0.000001153 0.000000942 -0.000000256 6 7 -0.000000618 0.000002517 -0.000000412 7 7 0.000000600 0.000001768 -0.000000383 8 7 -0.000000104 0.000002079 -0.000000379 9 7 0.000000309 -0.000000137 -0.000000095 10 7 -0.000000179 -0.000002269 0.000000423 11 6 0.000000271 0.000002040 -0.000000310 12 6 -0.000000770 0.000002603 -0.000000358 13 6 -0.000000019 0.000002030 -0.000000338 14 6 0.000000217 0.000001004 -0.000000163 15 6 -0.000000584 0.000000361 -0.000000011 16 6 -0.000000197 -0.000000628 0.000000161 17 6 -0.000000822 -0.000001187 0.000000316 18 6 -0.000001898 -0.000001090 0.000000315 19 6 -0.000002004 -0.000000077 0.000000224 20 6 -0.000001444 0.000000415 0.000000111 21 6 -0.000000070 0.000000597 -0.000000092 22 6 0.000000496 0.000000023 -0.000000152 23 6 0.000001517 -0.000001046 -0.000000035 24 6 0.000000816 -0.000000838 0.000000030 25 6 0.000000588 -0.000001098 0.000000157 26 6 0.000001220 -0.000001596 0.000000263 27 6 0.000001105 -0.000001757 0.000000236 28 6 0.000000182 -0.000001657 0.000000353 29 6 -0.000000551 -0.000001257 0.000000377 30 6 -0.000000257 -0.000000791 0.000000215 31 6 -0.000000017 -0.000002083 0.000000148 32 1 0.000000610 0.000001871 -0.000000379 33 1 -0.000001340 0.000002895 -0.000000355 34 1 0.000000485 -0.000000697 0.000000078 35 1 -0.000002198 -0.000001603 0.000000483 36 1 -0.000000576 0.000001007 -0.000000132 37 1 0.000002189 -0.000001339 0.000000002 38 1 0.000001968 -0.000001667 0.000000087 39 1 0.000001598 -0.000002217 0.000000194 40 1 -0.000001142 -0.000001102 0.000000276 41 1 -0.000000742 -0.000000515 0.000000125 42 1 -0.000000630 0.000002240 -0.000000323 43 1 0.000000554 0.000002421 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002895 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 0.000000213 RMS 0.000000046 Search for a local minimum. Step number 189 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 3.00D-11 DEPred=-3.89D-12 R=-7.71D+00 Trust test=-7.71D+00 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-3.74652617D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441038D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 -0.00000 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2.04095 -0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 0.00000 0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 -0.00000 0.00000 0.00000 0.00000 2.61855 R40 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 -0.00000 -0.00000 2.64318 R44 2.71818 -0.00000 0.00000 -0.00000 -0.00000 2.71818 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 -0.00000 0.00000 0.00000 0.00000 1.79422 A4 1.79382 -0.00000 0.00000 0.00000 0.00000 1.79382 A5 1.91075 0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A7 2.27656 0.00000 0.00000 0.00000 0.00000 2.27656 A8 1.95004 0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 -0.00000 0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A12 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 0.00000 0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 -0.00000 0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90266 A18 1.95982 -0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87436 0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 -0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97810 0.00000 0.00000 -0.00000 -0.00000 1.97809 A22 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A23 2.00006 0.00000 0.00000 -0.00000 -0.00000 2.00005 A24 2.11901 -0.00000 0.00000 0.00000 0.00000 2.11901 A25 2.10540 -0.00000 0.00000 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-0.00597 D96 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13687 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14053 D99 3.12777 -0.00000 0.00000 -0.00001 -0.00001 3.12777 D100 -0.00892 -0.00000 0.00000 -0.00000 -0.00000 -0.00893 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13537 D104 -0.00335 0.00000 0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14120 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.968824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584598 5.330270 7.265201 2 9 0 -1.125408 7.963676 3.821171 3 9 0 3.877726 9.621056 3.833806 4 8 0 3.100376 5.639148 4.899514 5 1 0 3.273675 5.388917 3.970156 6 7 0 5.295555 7.402827 0.961029 7 7 0 4.412895 6.002080 2.487244 8 7 0 4.967170 7.072489 3.096502 9 7 0 2.037906 7.548863 8.475191 10 7 0 -0.336770 9.378595 15.477762 11 6 0 4.632046 6.248116 1.207819 12 6 0 5.484368 7.896142 2.171195 13 6 0 4.926702 7.188451 4.545424 14 6 0 3.519854 6.944322 5.056015 15 6 0 2.407636 8.020052 4.911252 16 6 0 1.048158 7.531989 4.566364 17 6 0 0.103988 8.391355 4.139952 18 6 0 0.340285 9.823170 4.264305 19 6 0 1.629398 10.191014 4.202174 20 6 0 2.656468 9.360469 4.347689 21 6 0 3.044760 7.597289 6.287411 22 6 0 2.261829 6.935272 7.351261 23 6 0 0.958144 5.544121 8.847029 24 6 0 1.299515 6.773132 9.341382 25 6 0 0.947516 7.316333 10.666807 26 6 0 0.338424 6.517498 11.643114 27 6 0 0.004409 7.043548 12.880773 28 6 0 0.282834 8.386612 13.160074 29 6 0 0.896331 9.193155 12.195965 30 6 0 1.224940 8.657236 10.959779 31 6 0 -0.060389 8.936564 14.444105 32 1 0 4.301056 5.570771 0.434190 33 1 0 5.970524 8.826991 2.424558 34 1 0 0.817715 6.479360 4.673684 35 1 0 -0.478031 10.458586 4.597148 36 1 0 3.667886 8.390613 6.688352 37 1 0 0.377261 4.763396 9.315528 38 1 0 0.129731 5.472117 11.442457 39 1 0 -0.466018 6.422467 13.634634 40 1 0 1.110248 10.232244 12.419981 41 1 0 1.700122 9.271590 10.204310 42 1 0 5.298540 8.173775 4.816174 43 1 0 5.571026 6.420325 4.982517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112759 0.000000 3 F 5.953466 5.270523 0.000000 4 O 2.826564 4.942015 4.194711 0.000000 5 H 3.703208 5.099364 4.277203 0.977934 0.000000 6 N 7.603241 7.051506 3.896617 4.841595 4.147128 7 N 5.592805 6.024950 3.898284 2.770103 1.967947 8 N 5.644039 6.199909 2.868048 2.964834 2.542756 9 N 2.567434 5.642564 5.405680 4.190623 5.146633 10 N 9.355573 11.768604 12.385575 11.734426 12.703458 11 C 6.842606 6.551415 4.340683 4.042953 3.195919 12 C 6.909472 6.812938 2.884598 4.268626 3.795998 13 C 4.692513 6.144392 2.743050 2.420989 2.510329 14 C 3.351251 4.913490 2.964249 1.379832 1.912846 15 C 3.667886 3.697818 2.425958 2.479664 2.925501 16 C 3.524068 2.337960 3.592673 2.811660 3.146609 17 C 4.618402 1.340129 3.980828 4.138831 4.369254 18 C 5.544352 2.408805 3.569267 5.052488 5.324838 19 C 5.745518 3.563025 2.348516 4.834206 5.081103 20 C 5.089527 4.065813 1.350353 3.788113 4.036918 21 C 2.868366 4.858691 3.287802 2.400764 3.209202 22 C 1.744156 4.999253 4.711375 2.897269 3.853171 23 C 1.714746 5.954383 7.090681 4.492333 5.400895 24 C 2.544337 6.145761 6.715001 4.925364 5.887566 25 C 3.990143 7.181838 7.783816 6.380394 7.346502 26 C 4.704103 8.088080 9.118335 7.340028 8.292387 27 C 6.080046 9.176029 10.173188 8.675128 9.634573 28 C 6.766487 9.453948 10.071067 9.150079 10.118592 29 C 6.301430 8.702655 8.888055 8.409933 9.369521 30 C 4.984773 7.547508 7.664575 7.025163 7.983361 31 C 8.200488 10.720425 11.338242 10.581238 11.550126 32 H 7.355250 6.829652 5.304847 4.624438 3.686684 33 H 7.409131 7.283412 2.645056 4.952323 4.634891 34 H 2.936747 2.589536 4.465347 2.442847 2.777726 35 H 6.137799 2.691805 4.500752 6.010276 6.337978 36 H 3.746804 5.601666 3.115519 3.330551 4.068682 37 H 2.445987 6.533588 8.117845 5.261509 6.111751 38 H 4.425633 8.115864 9.442073 7.187679 8.107194 39 H 6.779940 9.955610 11.187284 9.467580 10.414205 40 H 7.129244 9.169738 9.041841 9.034078 9.976863 41 H 4.917897 7.102022 6.741470 6.579985 7.511052 42 H 5.279831 6.503943 2.253527 3.356069 3.545596 43 H 4.721279 6.969425 3.798879 2.592535 2.714129 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191229 6.624848 6.143111 0.000000 10 N 15.695932 14.237757 13.665486 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825356 15.431147 12 C 1.320421 2.198957 1.342420 7.192987 14.599590 13 C 3.609695 2.430551 1.454119 4.890614 12.329513 14 C 4.486897 2.878181 2.439435 3.775235 11.375941 15 C 4.932069 3.737524 3.277562 3.613914 11.001296 16 C 5.572746 4.240850 4.210735 4.032222 11.152873 17 C 6.167261 5.196802 5.145750 4.821217 11.389242 18 C 6.428406 5.860446 5.508001 5.077987 11.242671 19 C 5.632026 5.313756 4.699833 5.040488 11.474525 20 C 4.718751 4.221975 3.484203 4.549814 11.525550 21 C 5.785692 4.342551 3.762044 2.408834 9.953409 22 C 7.089229 5.399685 5.043876 1.299943 8.874827 23 C 9.190044 7.252026 7.174731 2.307193 7.768308 24 C 9.305652 7.567487 7.248437 1.377413 6.864475 25 C 10.635556 8.980053 8.574766 2.458903 5.389583 26 C 11.809483 10.034785 9.735394 3.740012 4.831800 27 C 13.046287 11.337761 10.970953 4.878484 3.509017 28 C 13.225426 11.689854 11.177898 5.072498 2.596077 29 C 12.197632 10.807795 10.191623 4.225050 3.510715 30 C 10.868230 9.433808 8.851375 2.839468 4.834405 31 C 14.588757 13.099160 12.550667 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584427 16.196234 33 H 2.150754 3.226493 2.129907 7.328660 14.507665 34 H 5.889622 4.234812 4.478536 4.133299 11.245733 35 H 7.476184 6.945020 6.585425 5.462202 10.934994 36 H 6.035499 4.889727 4.040666 2.560893 9.709125 37 H 10.047580 8.027835 8.066937 3.350035 7.731948 38 H 11.843720 9.940935 9.778394 4.093736 5.635768 39 H 13.956256 12.175582 11.874102 5.844506 3.486046 40 H 12.523178 11.289864 10.572945 4.860294 3.488925 41 H 10.092455 8.809196 8.125921 2.464090 5.654173 42 H 3.931477 3.305229 2.068794 4.940713 12.119313 43 H 4.148922 2.782549 2.084949 5.094635 12.401757 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065746 3.617660 1.516418 0.000000 15 C 4.669387 4.121838 2.677889 1.554085 0.000000 16 C 5.076653 5.054642 3.893785 2.587352 1.485036 17 C 5.804669 5.750629 4.986979 3.821154 2.457553 18 C 6.367286 5.878447 5.296792 4.361677 2.818460 19 C 5.790380 4.924643 4.472743 3.852775 2.412783 20 C 4.842359 3.857253 3.148131 2.661753 1.475209 21 C 5.490173 4.794187 2.596801 1.472554 1.574315 22 C 6.620574 6.175850 3.877934 2.617416 2.674257 23 C 8.505921 8.401515 6.079233 4.784841 4.870482 24 C 8.805467 8.377693 6.027453 4.829450 4.733792 25 C 10.207316 9.648556 7.302164 6.183551 5.979429 26 C 11.287300 10.867321 8.478188 7.327588 7.201199 27 C 12.581955 12.060345 9.681322 8.578755 8.381069 28 C 12.897488 12.167661 9.859680 8.845014 8.525972 29 C 11.973644 11.100826 8.876570 7.932150 7.531749 30 C 10.607212 9.795978 7.550120 6.561640 6.195921 31 C 14.298460 13.507447 11.221001 10.243213 9.889713 32 H 1.080210 3.134448 4.462126 4.884484 5.443170 33 H 3.150011 1.080287 2.876187 4.058915 4.419159 34 H 5.158955 5.481549 4.171695 2.768380 2.226661 35 H 7.438313 6.928317 6.317247 5.342630 3.791067 36 H 5.962896 4.893753 2.760788 2.185908 2.209893 37 H 9.275912 9.324063 7.023689 5.725014 5.841736 38 H 11.208070 10.977447 8.574719 7.378819 7.371395 39 H 13.433033 12.999586 10.596315 9.473764 9.322422 40 H 12.409227 11.385426 9.264915 8.416925 7.934609 41 H 9.933500 8.985729 6.839100 5.935701 5.484832 42 H 4.143984 2.665995 1.087397 2.175499 2.896549 43 H 3.893543 3.176330 1.093718 2.118320 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359983 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636794 3.726964 4.044958 3.616472 2.649923 22 C 3.095920 4.133880 4.643445 4.573464 3.880563 23 C 4.720573 5.567126 6.300267 6.604458 6.139452 24 C 4.841471 5.576990 5.999964 6.180793 5.785551 25 C 6.105083 6.668362 6.902535 7.107758 6.857861 26 C 7.184240 7.737167 8.085437 8.398150 8.165723 27 C 8.393889 8.844685 9.059946 9.373644 9.231200 28 C 8.669945 9.021896 9.011198 9.236508 9.178271 29 C 7.809823 8.134497 7.976047 8.089116 8.044967 30 C 6.494088 6.916449 6.853567 6.941274 6.801730 31 C 10.038500 10.319877 10.226189 10.455916 10.464159 32 H 5.612716 6.269270 6.959913 6.533154 5.690515 33 H 5.522141 6.127691 6.006382 4.885269 3.868591 34 H 1.082889 2.109503 3.402440 3.828515 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478942 4.381291 4.359031 3.684828 2.728056 37 H 5.538029 6.326402 7.149653 7.561301 7.141939 38 H 7.236521 7.864426 8.396539 8.771470 8.475813 39 H 9.260523 9.713414 10.000898 10.371307 10.228837 40 H 8.305091 8.541681 8.202148 8.234293 8.265149 41 H 5.936136 6.332369 6.118583 6.072560 5.934855 42 H 4.305814 5.242899 5.254460 4.231885 2.933985 43 H 4.676035 5.872255 6.281387 5.510305 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540166 1.475033 0.000000 26 C 6.097029 4.721654 3.024832 2.507392 1.400824 27 C 7.281675 5.973539 4.407832 3.778586 2.421881 28 C 7.448810 6.305958 5.209430 4.268414 2.793507 29 C 6.486412 5.516681 4.953245 3.764001 2.421446 30 C 5.125061 4.130580 3.771787 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320225 7.339359 9.052714 9.475917 10.908697 33 H 4.999389 6.450227 8.783468 8.595296 9.769717 34 H 2.968773 3.076157 4.279159 4.701685 6.052677 35 H 4.842940 5.244589 6.654025 6.264982 6.981883 36 H 1.085542 2.129428 4.483871 3.906917 4.937874 37 H 4.931126 3.482383 1.080023 2.211394 2.944255 38 H 6.291920 4.839891 2.725381 2.734145 2.161374 39 H 8.227239 6.869126 5.071577 4.655328 3.406622 40 H 6.949370 6.155330 5.896408 4.634549 3.406264 41 H 4.466927 3.730118 4.035687 2.673466 2.145541 42 H 2.752525 4.145138 6.480887 6.199315 7.341425 43 H 3.077338 4.102061 6.081189 6.113099 7.381790 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926388 13.249440 13.639032 12.769227 11.391961 33 H 11.046994 12.169948 12.157099 11.016438 9.767260 34 H 6.985996 8.266564 8.714501 7.997223 6.665131 35 H 8.114457 8.972941 8.842833 7.825101 6.828473 36 H 6.256481 7.319954 7.303546 6.217668 4.927896 37 H 2.914797 4.248421 5.283668 5.309342 4.310929 38 H 1.084729 2.133976 3.386433 3.873186 3.402564 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083495 42 H 8.599599 9.713032 9.737724 8.653316 7.387274 43 H 8.470721 9.682875 9.934973 9.031898 7.721391 31 32 33 34 35 31 C 0.000000 32 H 15.054185 0.000000 33 H 13.448176 4.165531 0.000000 34 H 10.112866 5.561700 6.092732 0.000000 35 H 9.972640 8.003789 6.997579 4.185577 0.000000 36 H 8.622634 6.889626 4.865440 3.979353 5.083137 37 H 6.626400 9.743008 9.761294 4.968426 7.445121 38 H 4.587857 11.772495 11.255779 6.877802 8.490731 39 H 2.672164 14.060658 13.148255 9.052615 9.897805 40 H 2.673248 13.250275 11.202924 8.612482 7.985648 41 H 4.602988 10.766437 8.885862 6.258036 6.131360 42 H 11.045226 5.193495 2.568674 4.792613 6.215876 43 H 11.294509 4.798108 3.534798 4.763699 7.283348 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605882 2.255523 0.000000 39 H 8.319471 4.703011 2.462462 0.000000 40 H 6.541001 6.331130 4.957396 4.298185 0.000000 41 H 4.124340 4.781601 4.293615 4.957498 2.485962 42 H 2.492208 7.489583 8.827410 10.680002 8.921713 43 H 3.227049 6.963878 8.499271 10.550120 9.473391 41 42 43 41 H 0.000000 42 H 6.571592 0.000000 43 H 7.097939 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256884 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7044335064 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000060 0.000044 -0.000030 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2622 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3047. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1750 1296. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001422 -0.000000319 -0.000000091 2 9 -0.000000564 -0.000001933 0.000000426 3 9 -0.000001685 0.000001369 -0.000000105 4 8 0.000001119 0.000000772 -0.000000267 5 1 0.000001149 0.000000998 -0.000000266 6 7 -0.000000141 0.000002215 -0.000000282 7 7 0.000000380 0.000001780 -0.000000348 8 7 0.000000073 0.000001862 -0.000000378 9 7 0.000000159 -0.000000048 0.000000006 10 7 -0.000000237 -0.000002201 0.000000484 11 6 0.000000072 0.000002345 -0.000000379 12 6 -0.000001122 0.000002927 -0.000000602 13 6 0.000000164 0.000002020 -0.000000291 14 6 0.000000115 0.000000758 -0.000000166 15 6 -0.000000559 0.000000527 0.000000097 16 6 -0.000000046 -0.000000662 0.000000130 17 6 -0.000000953 -0.000001326 0.000000251 18 6 -0.000001848 -0.000000814 0.000000387 19 6 -0.000002021 -0.000000352 0.000000349 20 6 -0.000001529 0.000000456 -0.000000035 21 6 -0.000000036 0.000000763 -0.000000286 22 6 0.000000606 -0.000000098 -0.000000042 23 6 0.000001686 -0.000001083 0.000000126 24 6 0.000000735 -0.000000804 0.000000019 25 6 0.000000608 -0.000001151 0.000000104 26 6 0.000001213 -0.000001603 0.000000252 27 6 0.000001060 -0.000002073 0.000000077 28 6 0.000000167 -0.000001494 0.000000455 29 6 -0.000000408 -0.000001216 0.000000133 30 6 -0.000000184 -0.000000708 0.000000245 31 6 0.000000006 -0.000002141 0.000000164 32 1 0.000000612 0.000001870 -0.000000305 33 1 -0.000001305 0.000002832 -0.000000349 34 1 0.000000468 -0.000000718 0.000000104 35 1 -0.000002221 -0.000001642 0.000000477 36 1 -0.000000589 0.000000958 -0.000000103 37 1 0.000002216 -0.000001321 -0.000000011 38 1 0.000001924 -0.000001601 0.000000090 39 1 0.000001553 -0.000002222 0.000000223 40 1 -0.000001141 -0.000001071 0.000000288 41 1 -0.000000782 -0.000000562 0.000000207 42 1 -0.000000645 0.000002235 -0.000000338 43 1 0.000000511 0.000002478 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002927 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 0.000000249 RMS 0.000000058 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= -2.91D-11 DEPred=-1.97D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-4.37486025D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002382 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 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0.00000 0.00000 0.00000 2.09585 A7 2.27656 0.00000 0.00000 -0.00000 -0.00000 2.27656 A8 1.95004 -0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 -0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 -0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90266 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 -0.00000 0.00000 -0.00000 -0.00000 1.87436 A20 1.91286 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97809 -0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00005 0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 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3.13687 0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12777 0.00000 0.00000 0.00000 0.00000 3.12777 D100 -0.00893 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13537 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 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 0.000024 0.000004 NO Predicted change in Energy=-1.251880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584627 5.330258 7.265211 2 9 0 -1.125415 7.963662 3.821204 3 9 0 3.877713 9.621053 3.833791 4 8 0 3.100387 5.639145 4.899514 5 1 0 3.273677 5.388920 3.970152 6 7 0 5.295559 7.402832 0.961022 7 7 0 4.412876 6.002097 2.487235 8 7 0 4.967167 7.072497 3.096494 9 7 0 2.037913 7.548861 8.475191 10 7 0 -0.336797 9.378611 15.477745 11 6 0 4.632031 6.248132 1.207810 12 6 0 5.484376 7.896144 2.171188 13 6 0 4.926705 7.188456 4.545417 14 6 0 3.519860 6.944321 5.056014 15 6 0 2.407638 8.020047 4.911256 16 6 0 1.048159 7.531979 4.566378 17 6 0 0.103983 8.391343 4.139974 18 6 0 0.340277 9.823159 4.264327 19 6 0 1.629388 10.191005 4.202185 20 6 0 2.656462 9.360464 4.347689 21 6 0 3.044770 7.597287 6.287411 22 6 0 2.261844 6.935267 7.351265 23 6 0 0.958171 5.544110 8.847037 24 6 0 1.299527 6.773128 9.341385 25 6 0 0.947519 7.316333 10.666805 26 6 0 0.338392 6.517509 11.643100 27 6 0 0.004369 7.043563 12.880755 28 6 0 0.282823 8.386619 13.160066 29 6 0 0.896355 9.193150 12.195969 30 6 0 1.224971 8.657228 10.959786 31 6 0 -0.060409 8.936575 14.444093 32 1 0 4.301031 5.570793 0.434180 33 1 0 5.970546 8.826985 2.424552 34 1 0 0.817720 6.479350 4.673699 35 1 0 -0.478039 10.458573 4.597178 36 1 0 3.667895 8.390612 6.688351 37 1 0 0.377298 4.763379 9.315541 38 1 0 0.129672 5.472135 11.442435 39 1 0 -0.466087 6.422491 13.634606 40 1 0 1.110293 10.232234 12.419992 41 1 0 1.700179 9.271573 10.204327 42 1 0 5.298539 8.173782 4.816166 43 1 0 5.571034 6.420334 4.982506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112761 0.000000 3 F 5.953470 5.270521 0.000000 4 O 2.826564 4.942017 4.194710 0.000000 5 H 3.703207 5.099361 4.277196 0.977934 0.000000 6 N 7.603248 7.051530 3.896613 4.841600 4.147133 7 N 5.592800 6.024937 3.898263 2.770099 1.967944 8 N 5.644039 6.199914 2.868041 2.964835 2.542758 9 N 2.567434 5.642543 5.405686 4.190624 5.146633 10 N 9.355573 11.768558 12.385579 11.734429 12.703459 11 C 6.842607 6.551416 4.340664 4.042954 3.195920 12 C 6.909478 6.812962 2.884601 4.268631 3.796003 13 C 4.692512 6.144395 2.743050 2.420989 2.510331 14 C 3.351250 4.913491 2.964251 1.379832 1.912845 15 C 3.667889 3.697818 2.425959 2.479664 2.925496 16 C 3.524070 2.337960 3.592671 2.811662 3.146604 17 C 4.618404 1.340128 3.980826 4.138833 4.369250 18 C 5.544355 2.408805 3.569267 5.052490 5.324834 19 C 5.745519 3.563024 2.348516 4.834205 5.081097 20 C 5.089530 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858688 3.287808 2.400765 3.209202 22 C 1.744156 4.999245 4.711380 2.897270 3.853170 23 C 1.714746 5.954374 7.090686 4.492334 5.400895 24 C 2.544337 6.145740 6.715007 4.925366 5.887567 25 C 3.990143 7.181807 7.783821 6.380396 7.346503 26 C 4.704103 8.088025 9.118339 7.340034 8.292391 27 C 6.080046 9.175972 10.173191 8.675133 9.634576 28 C 6.766487 9.453907 10.071071 9.150082 10.118593 29 C 6.301431 8.702637 8.888061 8.409933 9.369519 30 C 4.984773 7.547497 7.664582 7.025163 7.983359 31 C 8.200488 10.720381 11.338246 10.581241 11.550126 32 H 7.355249 6.829646 5.304824 4.624437 3.686683 33 H 7.409140 7.283448 2.645079 4.952330 4.634898 34 H 2.936748 2.589537 4.465345 2.442849 2.777722 35 H 6.137801 2.691805 4.500753 6.010277 6.337974 36 H 3.746803 5.601664 3.115529 3.330551 4.068681 37 H 2.445986 6.533582 8.117850 5.261509 6.111750 38 H 4.425633 8.115794 9.442076 7.187688 8.107201 39 H 6.779940 9.955540 11.187286 9.467587 10.414210 40 H 7.129245 9.169731 9.041848 9.034076 9.976859 41 H 4.917898 7.102033 6.741479 6.579982 7.511048 42 H 5.279828 6.503944 2.253531 3.356069 3.545598 43 H 4.721275 6.969427 3.798880 2.592535 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624843 6.143113 0.000000 10 N 15.695936 14.237753 13.665489 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431144 12 C 1.320421 2.198957 1.342420 7.192994 14.599597 13 C 3.609695 2.430552 1.454119 4.890617 12.329519 14 C 4.486903 2.878174 2.439436 3.775236 11.375942 15 C 4.932078 3.737510 3.277561 3.613909 11.001287 16 C 5.572762 4.240836 4.210737 4.032210 11.152851 17 C 6.167281 5.196788 5.145753 4.821199 11.389207 18 C 6.428424 5.860430 5.508003 5.077969 11.242633 19 C 5.632039 5.313738 4.699832 5.040476 11.474499 20 C 4.718758 4.221956 3.484200 4.549811 11.525540 21 C 5.785697 4.342544 3.762044 2.408835 9.953409 22 C 7.089235 5.399679 5.043876 1.299943 8.874827 23 C 9.190050 7.252022 7.174731 2.307193 7.768309 24 C 9.305658 7.567483 7.248439 1.377413 6.864475 25 C 10.635561 8.980049 8.574768 2.458903 5.389583 26 C 11.809492 10.034786 9.735402 3.740015 4.831799 27 C 13.046294 11.337762 10.970960 4.878485 3.509017 28 C 13.225431 11.689850 11.177902 5.072498 2.596077 29 C 12.197634 10.807787 10.191621 4.225048 3.510715 30 C 10.868233 9.433800 8.851372 2.839466 4.834405 31 C 14.588761 13.099156 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196227 33 H 2.150754 3.226493 2.129907 7.328672 14.507678 34 H 5.889638 4.234801 4.478540 4.133287 11.245712 35 H 7.476203 6.945004 6.585426 5.462181 10.934945 36 H 6.035503 4.889721 4.040665 2.560895 9.709128 37 H 10.047586 8.027831 8.066937 3.350035 7.731951 38 H 11.843733 9.940941 9.778408 4.093741 5.635767 39 H 13.956266 12.175585 11.874113 5.844509 3.486047 40 H 12.523177 11.289853 10.572939 4.860291 3.488925 41 H 10.092455 8.809184 8.125913 2.464085 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119320 43 H 4.148919 2.782559 2.084950 5.094640 12.401770 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617666 1.516418 0.000000 15 C 4.669381 4.121850 2.677888 1.554084 0.000000 16 C 5.076650 5.054658 3.893785 2.587352 1.485036 17 C 5.804667 5.750650 4.986980 3.821154 2.457553 18 C 6.367281 5.878468 5.296792 4.361677 2.818460 19 C 5.790371 4.924659 4.472741 3.852774 2.412782 20 C 4.842347 3.857265 3.148129 2.661753 1.475208 21 C 5.490170 4.794194 2.596800 1.472554 1.574314 22 C 6.620572 6.175856 3.877934 2.617416 2.674256 23 C 8.505921 8.401521 6.079233 4.784841 4.870481 24 C 8.805467 8.377700 6.027456 4.829450 4.733789 25 C 10.207315 9.648563 7.302169 6.183552 5.979423 26 C 11.287302 10.867332 8.478202 7.327593 7.201189 27 C 12.581956 12.060356 9.681335 8.578759 8.381058 28 C 12.897486 12.167669 9.859686 8.845015 8.525964 29 C 11.973639 11.100829 8.876569 7.932148 7.531745 30 C 10.607207 9.795981 7.550117 6.561638 6.195919 31 C 14.298458 13.507454 11.221008 10.243214 9.889704 32 H 1.080210 3.134448 4.462126 4.884481 5.443160 33 H 3.150011 1.080287 2.876186 4.058925 4.419181 34 H 5.158955 5.481565 4.171696 2.768380 2.226661 35 H 7.438309 6.928337 6.317246 5.342630 3.791067 36 H 5.962894 4.893757 2.760787 2.185908 2.209894 37 H 9.275912 9.324068 7.023687 5.725013 5.841736 38 H 11.208076 10.977463 8.574739 7.378827 7.371382 39 H 13.433036 12.999600 10.596332 9.473770 9.322408 40 H 12.409220 11.385425 9.264908 8.416921 7.934607 41 H 9.933493 8.985727 6.839088 5.935695 5.484835 42 H 4.143982 2.665994 1.087397 2.175500 2.896547 43 H 3.893548 3.176325 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726961 4.044955 3.616469 2.649924 22 C 3.095915 4.133873 4.643439 4.573460 3.880563 23 C 4.720569 5.567119 6.300261 6.604455 6.139453 24 C 4.841460 5.576972 5.999948 6.180783 5.785549 25 C 6.105067 6.668338 6.902510 7.107743 6.857856 26 C 7.184213 7.737125 8.085395 8.398123 8.165712 27 C 8.393862 8.844641 9.059901 9.373615 9.231188 28 C 8.669926 9.021865 9.011166 9.236486 9.178263 29 C 7.809814 8.134482 7.976031 8.089106 8.044965 30 C 6.494083 6.916440 6.853558 6.941268 6.801730 31 C 10.038479 10.319843 10.226153 10.455892 10.464149 32 H 5.612707 6.269261 6.959901 6.533139 5.690498 33 H 5.522169 6.127725 6.006419 4.885303 3.868618 34 H 1.082889 2.109503 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381289 4.359028 3.684827 2.728059 37 H 5.538027 6.326398 7.149651 7.561300 7.141941 38 H 7.236487 7.864373 8.396487 8.771437 8.475800 39 H 9.260489 9.713361 10.000844 10.371271 10.228822 40 H 8.305088 8.541676 8.202142 8.234289 8.265149 41 H 5.936143 6.332379 6.118593 6.072568 5.934862 42 H 4.305814 5.242898 5.254459 4.231883 2.933983 43 H 4.676036 5.872255 6.281387 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097032 4.721656 3.024831 2.507392 1.400824 27 C 7.281677 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209431 4.268415 2.793507 29 C 6.486410 5.516680 4.953247 3.764001 2.421446 30 C 5.125059 4.130579 3.771789 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320220 7.339355 9.052712 9.475913 10.908692 33 H 4.999401 6.450238 8.783478 8.595308 9.769729 34 H 2.968771 3.076152 4.279153 4.701673 6.052661 35 H 4.842936 5.244582 6.654018 6.264962 6.981853 36 H 1.085542 2.129428 4.483872 3.906918 4.937876 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291926 4.839895 2.725377 2.734146 2.161375 39 H 8.227242 6.869127 5.071575 4.655328 3.406622 40 H 6.949366 6.155327 5.896410 4.634550 3.406265 41 H 4.466922 3.730115 4.035690 2.673466 2.145541 42 H 2.752524 4.145138 6.480887 6.199317 7.341429 43 H 3.077337 4.102062 6.081190 6.113105 7.381799 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249437 13.639026 12.769219 11.391954 33 H 11.047012 12.169965 12.157112 11.016446 9.767268 34 H 6.985969 8.266537 8.714482 7.997214 6.665125 35 H 8.114405 8.972885 8.842791 7.825080 6.828461 36 H 6.256489 7.319961 7.303549 6.217665 4.927892 37 H 2.914793 4.248419 5.283670 5.309346 4.310934 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599613 9.713044 9.737729 8.653313 7.387269 43 H 8.470743 9.682897 9.934985 9.031897 7.721388 31 32 33 34 35 31 C 0.000000 32 H 15.054179 0.000000 33 H 13.448189 4.165531 0.000000 34 H 10.112846 5.561695 6.092756 0.000000 35 H 9.972594 8.003777 6.997616 4.185578 0.000000 36 H 8.622636 6.889622 4.865450 3.979352 5.083133 37 H 6.626402 9.743006 9.761303 4.968422 7.445118 38 H 4.587856 11.772495 11.255800 6.877767 8.490667 39 H 2.672164 14.060655 13.148275 9.052582 9.897737 40 H 2.673248 13.250265 11.202928 8.612479 7.985640 41 H 4.602988 10.766429 8.885865 6.258042 6.131373 42 H 11.045232 5.193493 2.568674 4.792613 6.215873 43 H 11.294522 4.798114 3.534786 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605895 2.255512 0.000000 39 H 8.319481 4.703007 2.462461 0.000000 40 H 6.540995 6.331135 4.957396 4.298186 0.000000 41 H 4.124330 4.781607 4.293615 4.957497 2.485961 42 H 2.492206 7.489582 8.827430 10.680019 8.921704 43 H 3.227048 6.963876 8.499304 10.550149 9.473383 41 42 43 41 H 0.000000 42 H 6.571578 0.000000 43 H 7.097922 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256890 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049219359 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000043 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2681. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1927 36. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2681. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2254 2134. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001656 -0.000000487 -0.000000148 2 9 -0.000000656 -0.000002002 0.000000373 3 9 -0.000001811 0.000001346 -0.000000022 4 8 0.000001056 0.000000774 -0.000000205 5 1 0.000001145 0.000000923 -0.000000285 6 7 -0.000000832 0.000002656 -0.000000388 7 7 0.000000685 0.000001846 -0.000000332 8 7 -0.000000150 0.000002294 -0.000000338 9 7 0.000000184 -0.000000325 0.000000183 10 7 -0.000000177 -0.000002276 0.000000439 11 6 0.000000357 0.000001897 -0.000000466 12 6 -0.000000604 0.000002379 -0.000000224 13 6 -0.000000038 0.000002025 -0.000000426 14 6 0.000000266 0.000001060 -0.000000296 15 6 -0.000000566 0.000000313 -0.000000008 16 6 -0.000000242 -0.000000547 0.000000161 17 6 -0.000000783 -0.000001299 0.000000358 18 6 -0.000001834 -0.000001015 0.000000312 19 6 -0.000001935 -0.000000216 0.000000240 20 6 -0.000001422 0.000000568 0.000000059 21 6 -0.000000125 0.000000598 -0.000000130 22 6 0.000000377 0.000000066 -0.000000081 23 6 0.000001508 -0.000000744 -0.000000025 24 6 0.000000924 -0.000000643 0.000000145 25 6 0.000000639 -0.000001063 0.000000070 26 6 0.000001389 -0.000001468 -0.000000026 27 6 0.000001058 -0.000002045 0.000000214 28 6 0.000000239 -0.000001766 0.000000135 29 6 -0.000000412 -0.000001093 0.000000049 30 6 -0.000000331 -0.000001096 0.000000101 31 6 -0.000000167 -0.000001843 0.000000659 32 1 0.000000606 0.000001862 -0.000000396 33 1 -0.000001382 0.000002850 -0.000000361 34 1 0.000000477 -0.000000736 0.000000070 35 1 -0.000002229 -0.000001591 0.000000511 36 1 -0.000000536 0.000001045 -0.000000095 37 1 0.000002146 -0.000001388 0.000000013 38 1 0.000001994 -0.000001702 0.000000136 39 1 0.000001600 -0.000002242 0.000000308 40 1 -0.000001185 -0.000001029 0.000000329 41 1 -0.000000806 -0.000000516 0.000000177 42 1 -0.000000652 0.000002227 -0.000000318 43 1 0.000000571 0.000002405 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002850 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 0.000000381 RMS 0.000000076 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= -2.41D-11 DEPred=-1.25D-11 R= 1.93D+00 Trust test= 1.93D+00 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-1.37052240D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20944 0.79056 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 0.00000 2.55231 R10 2.49665 0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R15 2.18770 0.00000 -0.00000 0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 -0.00000 0.00000 2.04130 R17 2.04145 -0.00000 -0.00000 0.00000 0.00000 2.04145 R18 2.86561 -0.00000 -0.00000 0.00000 -0.00000 2.86561 R19 2.05488 -0.00000 -0.00000 0.00000 -0.00000 2.05488 R20 2.06683 0.00000 0.00000 -0.00000 0.00000 2.06683 R21 2.93679 -0.00000 0.00000 -0.00000 -0.00000 2.93679 R22 2.78272 0.00000 -0.00000 0.00000 0.00000 2.78272 R23 2.80631 -0.00000 -0.00000 0.00000 -0.00000 2.80631 R24 2.78774 0.00000 0.00000 0.00000 0.00000 2.78774 R25 2.97502 0.00000 0.00000 0.00000 0.00000 2.97502 R26 2.54363 -0.00000 -0.00000 -0.00000 -0.00000 2.54363 R27 2.04636 -0.00000 0.00000 -0.00000 0.00000 2.04636 R28 2.75239 0.00000 -0.00000 0.00000 -0.00000 2.75239 R29 2.53602 0.00000 0.00000 -0.00000 0.00000 2.53602 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51117 -0.00000 0.00000 -0.00000 0.00000 2.51117 R32 2.79208 0.00000 -0.00000 0.00000 -0.00000 2.79208 R33 2.05138 0.00000 0.00000 -0.00000 0.00000 2.05138 R34 2.58512 -0.00000 -0.00000 -0.00000 -0.00000 2.58512 R35 2.04095 0.00000 0.00000 -0.00000 0.00000 2.04095 R36 2.78741 -0.00000 -0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 -0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 -0.00000 0.00000 -0.00000 2.64617 R39 2.61854 0.00000 0.00000 -0.00000 0.00000 2.61855 R40 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R41 2.64518 0.00000 -0.00000 0.00000 -0.00000 2.64518 R42 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 -0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 0.00000 0.00000 -0.00000 0.00000 2.62076 R46 2.04898 0.00000 -0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 0.00000 2.04751 A1 1.55237 -0.00000 -0.00000 0.00000 -0.00000 1.55237 A2 1.87124 0.00000 0.00000 -0.00000 0.00000 1.87124 A3 1.79422 0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 0.00000 0.00000 -0.00000 0.00000 1.79382 A5 1.91075 -0.00000 -0.00000 0.00000 -0.00000 1.91075 A6 2.09585 -0.00000 -0.00000 0.00000 -0.00000 2.09585 A7 2.27656 0.00000 0.00000 -0.00000 0.00000 2.27656 A8 1.95004 0.00000 -0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 -0.00000 -0.00000 0.00000 -0.00000 2.00036 A10 2.15819 0.00000 -0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 0.00000 0.00000 -0.00000 0.00000 2.12463 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 -0.00000 -0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 -0.00000 -0.00000 0.00000 0.00000 2.14172 A15 1.92675 0.00000 -0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 0.00000 0.00000 -0.00000 0.00000 1.88688 A17 1.90267 -0.00000 -0.00000 0.00000 -0.00000 1.90266 A18 1.95982 -0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87436 0.00000 0.00000 -0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97810 0.00000 -0.00000 -0.00000 -0.00000 1.97809 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2.11767 A59 2.08675 -0.00000 -0.00000 0.00000 -0.00000 2.08675 A60 2.07876 0.00000 0.00000 0.00000 0.00000 2.07876 A61 2.10694 0.00000 -0.00000 -0.00000 -0.00000 2.10694 A62 2.09937 0.00000 -0.00000 -0.00000 -0.00000 2.09937 A63 2.07683 -0.00000 0.00000 0.00000 0.00000 2.07683 A64 2.08809 -0.00000 -0.00000 -0.00000 -0.00000 2.08809 A65 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A66 2.09121 -0.00000 0.00000 0.00000 0.00000 2.09121 A67 2.09784 -0.00000 0.00000 0.00000 0.00000 2.09784 A68 2.09152 0.00000 0.00000 0.00000 0.00000 2.09152 A69 2.09382 0.00000 -0.00000 -0.00000 -0.00000 2.09382 A70 2.08921 -0.00000 -0.00000 -0.00000 -0.00000 2.08921 A71 2.09062 -0.00000 -0.00000 0.00000 0.00000 2.09062 A72 2.10335 0.00000 0.00000 0.00000 0.00000 2.10335 A73 2.10550 0.00000 -0.00000 -0.00000 -0.00000 2.10550 A74 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A75 2.10170 -0.00000 0.00000 0.00000 0.00000 2.10170 A76 3.14104 -0.00000 -0.00000 0.00000 -0.00000 3.14104 A77 3.14170 0.00000 0.00000 -0.00000 -0.00000 3.14170 D1 0.01073 -0.00000 0.00000 -0.00000 0.00000 0.01073 D2 3.14028 -0.00000 0.00000 -0.00000 0.00000 3.14028 D3 -0.01207 0.00000 -0.00000 0.00000 -0.00000 -0.01208 D4 3.12482 0.00000 -0.00000 -0.00000 -0.00000 3.12482 D5 -0.87763 0.00000 0.00001 -0.00000 0.00000 -0.87763 D6 1.67418 -0.00000 0.00001 -0.00001 0.00000 1.67418 D7 2.89446 0.00000 0.00001 -0.00000 0.00000 2.89447 D8 -0.00761 0.00000 0.00000 -0.00000 0.00000 -0.00761 D9 3.13398 0.00000 0.00000 -0.00000 0.00000 3.13398 D10 0.00692 -0.00000 -0.00000 0.00000 -0.00000 0.00691 D11 -3.12527 -0.00000 0.00000 0.00000 0.00000 -3.12527 D12 -0.00040 -0.00000 -0.00000 0.00000 -0.00000 -0.00040 D13 3.13387 -0.00000 -0.00000 0.00000 -0.00000 3.13387 D14 0.00507 -0.00000 -0.00000 0.00000 -0.00000 0.00507 D15 -3.13652 0.00000 0.00000 -0.00000 0.00000 -3.13652 D16 -0.00436 0.00000 0.00000 -0.00000 0.00000 -0.00435 D17 3.12830 -0.00000 -0.00000 0.00000 -0.00000 3.12830 D18 -3.13763 0.00000 0.00000 -0.00000 0.00000 -3.13763 D19 -0.00497 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D20 -0.85680 -0.00000 -0.00001 0.00001 -0.00001 -0.85680 D21 -3.00677 -0.00000 -0.00002 0.00001 -0.00001 -3.00678 D22 1.19813 -0.00000 -0.00002 0.00001 -0.00001 1.19812 D23 2.27573 -0.00000 -0.00002 0.00001 -0.00001 2.27573 D24 0.12576 -0.00000 -0.00002 0.00001 -0.00001 0.12575 D25 -1.95252 -0.00000 -0.00002 0.00001 -0.00001 -1.95253 D26 -0.00618 0.00000 -0.00000 0.00000 -0.00000 -0.00618 D27 -3.13645 0.00000 0.00000 -0.00000 0.00000 -3.13645 D28 -0.00354 -0.00000 -0.00000 0.00000 -0.00000 -0.00354 D29 -3.13754 -0.00000 -0.00000 0.00000 0.00000 -3.13754 D30 1.19229 -0.00000 -0.00000 0.00000 0.00000 1.19229 D31 -1.31898 -0.00000 -0.00000 0.00000 0.00000 -1.31898 D32 -2.62186 -0.00000 -0.00000 0.00000 0.00000 -2.62186 D33 -2.98396 -0.00000 0.00000 0.00000 0.00000 -2.98396 D34 0.78795 -0.00000 0.00000 0.00000 0.00000 0.78795 D35 -0.51493 0.00000 -0.00000 0.00000 0.00000 -0.51493 D36 -0.87997 -0.00000 0.00000 0.00000 0.00000 -0.87997 D37 2.89193 -0.00000 0.00000 0.00000 0.00000 2.89194 D38 1.58906 0.00000 -0.00000 0.00000 0.00000 1.58906 D39 -0.04480 -0.00000 -0.00000 0.00000 -0.00000 -0.04480 D40 -2.56289 -0.00000 -0.00000 0.00000 -0.00000 -2.56289 D41 2.45534 -0.00000 -0.00000 0.00000 -0.00000 2.45533 D42 -0.06275 -0.00000 -0.00000 -0.00000 -0.00000 -0.06276 D43 0.07343 0.00000 0.00000 -0.00000 0.00000 0.07343 D44 2.66200 -0.00000 0.00000 -0.00000 0.00000 2.66201 D45 -2.38777 0.00000 0.00000 -0.00000 0.00000 -2.38777 D46 0.20081 -0.00000 0.00000 -0.00000 0.00000 0.20081 D47 -2.88887 0.00000 0.00000 -0.00000 -0.00000 -2.88887 D48 0.26727 0.00000 0.00000 -0.00000 -0.00000 0.26727 D49 -0.30135 0.00000 0.00000 -0.00000 0.00000 -0.30135 D50 2.85479 0.00000 0.00000 -0.00000 0.00000 2.85479 D51 2.27230 0.00000 0.00000 -0.00000 -0.00000 2.27230 D52 -0.85474 -0.00000 0.00000 -0.00000 -0.00000 -0.85474 D53 0.09959 0.00000 -0.00000 0.00000 -0.00000 0.09959 D54 3.08419 0.00000 -0.00000 0.00000 0.00000 3.08419 D55 -2.44746 -0.00000 -0.00000 0.00000 -0.00000 -2.44747 D56 0.53713 -0.00000 -0.00000 0.00000 -0.00000 0.53713 D57 1.27250 -0.00000 -0.00001 0.00000 -0.00000 1.27250 D58 -2.02609 -0.00000 -0.00000 0.00000 -0.00000 -2.02609 D59 -0.19294 0.00000 -0.00000 0.00000 0.00000 -0.19294 D60 -2.54970 0.00000 -0.00000 0.00000 0.00000 -2.54970 D61 2.32719 0.00000 -0.00000 -0.00000 -0.00000 2.32719 D62 -0.02958 0.00000 -0.00000 -0.00000 -0.00000 -0.02958 D63 3.13768 -0.00000 -0.00000 0.00000 -0.00000 3.13768 D64 -0.20526 0.00000 -0.00000 0.00000 -0.00000 -0.20526 D65 -0.01857 -0.00000 0.00000 -0.00000 0.00000 -0.01857 D66 2.92167 0.00000 0.00000 -0.00000 0.00000 2.92167 D67 -2.82308 0.00000 0.00000 0.00000 0.00000 -2.82308 D68 0.53505 0.00000 -0.00000 0.00000 0.00000 0.53505 D69 0.51554 -0.00000 0.00000 0.00000 0.00000 0.51554 D70 -2.40952 -0.00000 -0.00000 0.00000 0.00000 -2.40952 D71 -0.28159 0.00000 -0.00000 -0.00000 -0.00000 -0.28159 D72 2.62697 0.00000 -0.00000 -0.00000 -0.00000 2.62697 D73 2.72278 0.00000 0.00000 -0.00000 0.00000 2.72278 D74 -0.25484 0.00000 0.00000 -0.00000 0.00000 -0.25484 D75 -0.14203 0.00000 -0.00001 0.00000 -0.00000 -0.14204 D76 2.98686 -0.00000 -0.00001 0.00000 -0.00001 2.98685 D77 1.17457 0.00000 -0.00001 0.00000 -0.00000 1.17456 D78 -1.97973 -0.00000 -0.00001 0.00000 -0.00001 -1.97973 D79 -2.75468 0.00000 -0.00001 0.00000 -0.00001 -2.75468 D80 0.37421 0.00000 -0.00001 0.00000 -0.00001 0.37420 D81 0.01156 0.00000 0.00000 -0.00000 0.00000 0.01156 D82 -3.13829 0.00000 0.00000 -0.00000 0.00000 -3.13829 D83 -3.12483 0.00000 0.00000 0.00000 0.00000 -3.12483 D84 0.00850 0.00000 0.00000 0.00000 0.00000 0.00850 D85 -3.00779 0.00000 0.00003 0.00000 0.00004 -3.00776 D86 0.13451 0.00000 0.00003 0.00000 0.00003 0.13455 D87 0.14241 0.00000 0.00003 0.00000 0.00004 0.14245 D88 -2.99847 0.00000 0.00003 0.00001 0.00004 -2.99844 D89 -3.13342 -0.00000 0.00000 0.00000 0.00000 -3.13342 D90 0.01828 0.00000 0.00000 0.00000 0.00000 0.01829 D91 0.00747 -0.00000 0.00000 0.00000 0.00000 0.00747 D92 -3.12402 0.00000 0.00000 0.00000 0.00000 -3.12401 D93 3.13493 0.00000 -0.00000 -0.00000 -0.00000 3.13493 D94 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14053 D99 3.12777 -0.00000 -0.00000 0.00000 -0.00000 3.12777 D100 -0.00892 -0.00000 -0.00000 0.00000 -0.00000 -0.00893 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 -0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 -0.00000 0.00000 -0.00000 3.13537 D104 -0.00335 -0.00000 -0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 -0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 -0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D111 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.291557D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584610 5.330264 7.265205 2 9 0 -1.125411 7.963678 3.821192 3 9 0 3.877724 9.621053 3.833799 4 8 0 3.100380 5.639145 4.899513 5 1 0 3.273671 5.388919 3.970152 6 7 0 5.295559 7.402828 0.961025 7 7 0 4.412880 6.002090 2.487237 8 7 0 4.967168 7.072490 3.096496 9 7 0 2.037911 7.548861 8.475191 10 7 0 -0.336789 9.378604 15.477751 11 6 0 4.632035 6.248126 1.207812 12 6 0 5.484376 7.896139 2.171192 13 6 0 4.926704 7.188449 4.545420 14 6 0 3.519857 6.944320 5.056014 15 6 0 2.407639 8.020049 4.911255 16 6 0 1.048160 7.531987 4.566372 17 6 0 0.103987 8.391355 4.139967 18 6 0 0.340286 9.823170 4.264323 19 6 0 1.629399 10.191012 4.202185 20 6 0 2.656469 9.360467 4.347691 21 6 0 3.044766 7.597286 6.287411 22 6 0 2.261837 6.935268 7.351263 23 6 0 0.958155 5.544116 8.847032 24 6 0 1.299521 6.773130 9.341383 25 6 0 0.947517 7.316333 10.666806 26 6 0 0.338423 6.517499 11.643112 27 6 0 0.004403 7.043551 12.880769 28 6 0 0.282826 8.386616 13.160068 29 6 0 0.896325 9.193157 12.195959 30 6 0 1.224940 8.657237 10.959775 31 6 0 -0.060403 8.936571 14.444097 32 1 0 4.301037 5.570786 0.434182 33 1 0 5.970543 8.826982 2.424556 34 1 0 0.817716 6.479358 4.673690 35 1 0 -0.478028 10.458586 4.597173 36 1 0 3.667893 8.390609 6.688352 37 1 0 0.377275 4.763390 9.315533 38 1 0 0.129731 5.472118 11.442457 39 1 0 -0.466027 6.422471 13.634629 40 1 0 1.110240 10.232248 12.419974 41 1 0 1.700123 9.271589 10.204307 42 1 0 5.298542 8.173773 4.816170 43 1 0 5.571028 6.420323 4.982509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112759 0.000000 3 F 5.953468 5.270522 0.000000 4 O 2.826564 4.942017 4.194711 0.000000 5 H 3.703207 5.099362 4.277199 0.977934 0.000000 6 N 7.603246 7.051522 3.896615 4.841599 4.147132 7 N 5.592802 6.024942 3.898271 2.770101 1.967946 8 N 5.644039 6.199913 2.868044 2.964835 2.542758 9 N 2.567434 5.642551 5.405683 4.190624 5.146633 10 N 9.355573 11.768572 12.385577 11.734428 12.703458 11 C 6.842607 6.551417 4.340671 4.042954 3.195921 12 C 6.909476 6.812954 2.884601 4.268630 3.796002 13 C 4.692513 6.144394 2.743050 2.420989 2.510331 14 C 3.351251 4.913491 2.964250 1.379832 1.912845 15 C 3.667888 3.697818 2.425958 2.479663 2.925497 16 C 3.524069 2.337960 3.592672 2.811661 3.146605 17 C 4.618401 1.340128 3.980827 4.138833 4.369251 18 C 5.544351 2.408805 3.569267 5.052489 5.324835 19 C 5.745517 3.563025 2.348516 4.834206 5.081100 20 C 5.089528 4.065813 1.350353 3.788113 4.036913 21 C 2.868366 4.858689 3.287805 2.400765 3.209202 22 C 1.744156 4.999247 4.711378 2.897269 3.853170 23 C 1.714746 5.954376 7.090684 4.492334 5.400895 24 C 2.544337 6.145747 6.715004 4.925365 5.887566 25 C 3.990143 7.181818 7.783818 6.380395 7.346502 26 C 4.704103 8.088058 9.118337 7.340030 8.292388 27 C 6.080046 9.176003 10.173190 8.675129 9.634574 28 C 6.766486 9.453920 10.071069 9.150081 10.118592 29 C 6.301430 8.702629 8.888057 8.409934 9.369521 30 C 4.984773 7.547485 7.664577 7.025164 7.983360 31 C 8.200488 10.720394 11.338244 10.581240 11.550126 32 H 7.355250 6.829650 5.304833 4.624439 3.686684 33 H 7.409137 7.283436 2.645072 4.952328 4.634896 34 H 2.936748 2.589537 4.465345 2.442848 2.777722 35 H 6.137797 2.691805 4.500753 6.010276 6.337975 36 H 3.746804 5.601664 3.115524 3.330551 4.068682 37 H 2.445987 6.533581 8.117847 5.261509 6.111751 38 H 4.425633 8.115844 9.442075 7.187681 8.107196 39 H 6.779940 9.955584 11.187286 9.467582 10.414206 40 H 7.129244 9.169711 9.041843 9.034079 9.976862 41 H 4.917897 7.102002 6.741472 6.579986 7.511051 42 H 5.279830 6.503944 2.253530 3.356069 3.545598 43 H 4.721277 6.969426 3.798880 2.592534 2.714132 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624845 6.143112 0.000000 10 N 15.695935 14.237755 13.665489 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431146 12 C 1.320421 2.198957 1.342420 7.192992 14.599596 13 C 3.609695 2.430551 1.454119 4.890616 12.329518 14 C 4.486901 2.878177 2.439435 3.775236 11.375942 15 C 4.932075 3.737514 3.277561 3.613912 11.001291 16 C 5.572756 4.240840 4.210736 4.032215 11.152859 17 C 6.167275 5.196793 5.145752 4.821206 11.389218 18 C 6.428419 5.860436 5.508003 5.077974 11.242643 19 C 5.632035 5.313745 4.699833 5.040479 11.474506 20 C 4.718756 4.221962 3.484201 4.549811 11.525543 21 C 5.785696 4.342547 3.762044 2.408834 9.953409 22 C 7.089233 5.399681 5.043876 1.299943 8.874827 23 C 9.190048 7.252024 7.174731 2.307193 7.768308 24 C 9.305657 7.567485 7.248439 1.377413 6.864475 25 C 10.635560 8.980051 8.574767 2.458903 5.389583 26 C 11.809488 10.034784 9.735396 3.740012 4.831800 27 C 13.046291 11.337760 10.970955 4.878484 3.509017 28 C 13.225430 11.689852 11.177901 5.072498 2.596077 29 C 12.197634 10.807792 10.191625 4.225050 3.510715 30 C 10.868233 9.433805 8.851376 2.839468 4.834405 31 C 14.588760 13.099158 12.550669 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584425 16.196231 33 H 2.150754 3.226493 2.129907 7.328667 14.507674 34 H 5.889632 4.234804 4.478537 4.133294 11.245721 35 H 7.476198 6.945010 6.585426 5.462186 10.934957 36 H 6.035502 4.889723 4.040665 2.560894 9.709128 37 H 10.047585 8.027834 8.066938 3.350035 7.731948 38 H 11.843725 9.940935 9.778397 4.093736 5.635768 39 H 13.956261 12.175582 11.874105 5.844507 3.486047 40 H 12.523180 11.289860 10.572946 4.860294 3.488925 41 H 10.092458 8.809192 8.125921 2.464090 5.654173 42 H 3.931477 3.305228 2.068794 4.940715 12.119319 43 H 4.148920 2.782555 2.084949 5.094638 12.401767 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065745 3.617664 1.516418 0.000000 15 C 4.669383 4.121845 2.677888 1.554084 0.000000 16 C 5.076651 5.054652 3.893785 2.587352 1.485036 17 C 5.804669 5.750643 4.986980 3.821154 2.457552 18 C 6.367284 5.878461 5.296792 4.361677 2.818459 19 C 5.790375 4.924655 4.472742 3.852774 2.412783 20 C 4.842351 3.857261 3.148130 2.661752 1.475209 21 C 5.490171 4.794192 2.596800 1.472554 1.574315 22 C 6.620573 6.175854 3.877935 2.617416 2.674256 23 C 8.505921 8.401520 6.079234 4.784841 4.870481 24 C 8.805467 8.377697 6.027455 4.829450 4.733790 25 C 10.207316 9.648560 7.302167 6.183552 5.979426 26 C 11.287301 10.867326 8.478192 7.327589 7.201196 27 C 12.581955 12.060350 9.681327 8.578756 8.381064 28 C 12.897487 12.167666 9.859685 8.845015 8.525968 29 C 11.973642 11.100830 8.876574 7.932150 7.531744 30 C 10.607210 9.795983 7.550123 6.561641 6.195917 31 C 14.298459 13.507453 11.221006 10.243214 9.889708 32 H 1.080210 3.134448 4.462126 4.884483 5.443164 33 H 3.150011 1.080287 2.876187 4.058921 4.419173 34 H 5.158954 5.481558 4.171696 2.768380 2.226661 35 H 7.438312 6.928331 6.317246 5.342629 3.791066 36 H 5.962895 4.893756 2.760788 2.185908 2.209893 37 H 9.275913 9.324067 7.023689 5.725014 5.841736 38 H 11.208072 10.977452 8.574722 7.378820 7.371392 39 H 13.433034 12.999592 10.596320 9.473766 9.322417 40 H 12.409224 11.385430 9.264919 8.416926 7.934604 41 H 9.933497 8.985732 6.839102 5.935701 5.484828 42 H 4.143983 2.665994 1.087397 2.175500 2.896548 43 H 3.893546 3.176326 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726962 4.044955 3.616469 2.649923 22 C 3.095917 4.133875 4.643439 4.573460 3.880562 23 C 4.720570 5.567121 6.300261 6.604454 6.139452 24 C 4.841465 5.576978 5.999951 6.180785 5.785549 25 C 6.105074 6.668346 6.902517 7.107747 6.857857 26 C 7.184231 7.737150 8.085419 8.398138 8.165719 27 C 8.393878 8.844665 9.059924 9.373630 9.231195 28 C 8.669933 9.021875 9.011175 9.236492 9.178265 29 C 7.809811 8.134476 7.976023 8.089100 8.044962 30 C 6.494078 6.916431 6.853546 6.941260 6.801725 31 C 10.038487 10.319853 10.226163 10.455899 10.464152 32 H 5.612710 6.269265 6.959907 6.533145 5.690505 33 H 5.522159 6.127714 6.006407 4.885291 3.868609 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478942 4.381289 4.359027 3.684825 2.728056 37 H 5.538028 6.326397 7.149648 7.561298 7.141939 38 H 7.236513 7.864411 8.396522 8.771460 8.475810 39 H 9.260512 9.713394 10.000876 10.371293 10.228832 40 H 8.305079 8.541660 8.202123 8.234275 8.265142 41 H 5.936126 6.332352 6.118563 6.072546 5.934850 42 H 4.305814 5.242899 5.254460 4.231884 2.933984 43 H 4.676036 5.872255 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097030 4.721655 3.024832 2.507392 1.400824 27 C 7.281675 5.973539 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209429 4.268414 2.793507 29 C 6.486412 5.516681 4.953245 3.764001 2.421446 30 C 5.125061 4.130580 3.771787 2.484877 1.400292 31 C 8.829908 7.726985 6.623695 5.706799 4.231903 32 H 6.320223 7.339357 9.052714 9.475915 10.908695 33 H 4.999397 6.450234 8.783475 8.595304 9.769724 34 H 2.968772 3.076156 4.279157 4.701680 6.052669 35 H 4.842935 5.244581 6.654017 6.264966 6.981860 36 H 1.085542 2.129428 4.483872 3.906917 4.937875 37 H 4.931126 3.482383 1.080023 2.211394 2.944254 38 H 6.291921 4.839892 2.725381 2.734145 2.161374 39 H 8.227239 6.869126 5.071576 4.655328 3.406622 40 H 6.949370 6.155329 5.896408 4.634549 3.406265 41 H 4.466927 3.730118 4.035687 2.673466 2.145541 42 H 2.752525 4.145138 6.480887 6.199316 7.341427 43 H 3.077338 4.102062 6.081190 6.113103 7.381796 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926387 13.249439 13.639029 12.769223 11.391957 33 H 11.047002 12.169956 12.157107 11.016446 9.767268 34 H 6.985987 8.266554 8.714491 7.997213 6.665122 35 H 8.114433 8.972912 8.842801 7.825069 6.828446 36 H 6.256482 7.319956 7.303548 6.217670 4.927898 37 H 2.914796 4.248420 5.283667 5.309342 4.310930 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599603 9.713035 9.737728 8.653320 7.387277 43 H 8.470728 9.682883 9.934982 9.031906 7.721398 31 32 33 34 35 31 C 0.000000 32 H 15.054182 0.000000 33 H 13.448185 4.165531 0.000000 34 H 10.112854 5.561696 6.092747 0.000000 35 H 9.972605 8.003783 6.997604 4.185577 0.000000 36 H 8.622636 6.889624 4.865446 3.979353 5.083131 37 H 6.626399 9.743008 9.761300 4.968424 7.445114 38 H 4.587857 11.772495 11.255786 6.877794 8.490709 39 H 2.672165 14.060657 13.148263 9.052605 9.897776 40 H 2.673248 13.250269 11.202932 8.612471 7.985615 41 H 4.602988 10.766432 8.885870 6.258028 6.131334 42 H 11.045231 5.193494 2.568673 4.792613 6.215874 43 H 11.294519 4.798112 3.534790 4.763699 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605884 2.255522 0.000000 39 H 8.319473 4.703010 2.462462 0.000000 40 H 6.541003 6.331130 4.957396 4.298186 0.000000 41 H 4.124341 4.781601 4.293615 4.957498 2.485962 42 H 2.492207 7.489583 8.827413 10.680006 8.921717 43 H 3.227050 6.963878 8.499278 10.550129 9.473399 41 42 43 41 H 0.000000 42 H 6.571594 0.000000 43 H 7.097944 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256889 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7047791325 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000031 0.000023 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 4.18D-15 for 2412 1998. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2378 1823. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001589 -0.000000388 -0.000000032 2 9 -0.000000503 -0.000001939 0.000000429 3 9 -0.000001628 0.000001384 -0.000000134 4 8 0.000001088 0.000000809 -0.000000228 5 1 0.000001154 0.000000971 -0.000000266 6 7 -0.000000519 0.000002463 -0.000000279 7 7 0.000000456 0.000001771 -0.000000379 8 7 -0.000000019 0.000002045 -0.000000347 9 7 0.000000218 -0.000000094 -0.000000002 10 7 -0.000000194 -0.000002244 0.000000440 11 6 0.000000252 0.000002128 -0.000000382 12 6 -0.000000793 0.000002684 -0.000000531 13 6 0.000000029 0.000002036 -0.000000341 14 6 0.000000168 0.000000738 -0.000000199 15 6 -0.000000477 0.000000477 0.000000134 16 6 -0.000000163 -0.000000636 0.000000126 17 6 -0.000001012 -0.000001223 0.000000267 18 6 -0.000001817 -0.000000887 0.000000365 19 6 -0.000002120 -0.000000314 0.000000303 20 6 -0.000001566 0.000000524 0.000000072 21 6 -0.000000054 0.000000673 -0.000000292 22 6 0.000000434 -0.000000011 -0.000000081 23 6 0.000001539 -0.000001007 -0.000000008 24 6 0.000000848 -0.000000812 0.000000021 25 6 0.000000611 -0.000001109 0.000000124 26 6 0.000001207 -0.000001575 0.000000240 27 6 0.000001051 -0.000001955 0.000000142 28 6 0.000000201 -0.000001598 0.000000356 29 6 -0.000000446 -0.000001225 0.000000207 30 6 -0.000000212 -0.000000786 0.000000229 31 6 -0.000000060 -0.000002064 0.000000254 32 1 0.000000590 0.000001861 -0.000000344 33 1 -0.000001318 0.000002844 -0.000000337 34 1 0.000000465 -0.000000750 0.000000090 35 1 -0.000002178 -0.000001667 0.000000459 36 1 -0.000000556 0.000000996 -0.000000089 37 1 0.000002206 -0.000001337 -0.000000001 38 1 0.000001942 -0.000001638 0.000000091 39 1 0.000001565 -0.000002207 0.000000224 40 1 -0.000001134 -0.000001085 0.000000303 41 1 -0.000000750 -0.000000549 0.000000178 42 1 -0.000000638 0.000002262 -0.000000322 43 1 0.000000544 0.000002437 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002844 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 0.000000119 RMS 0.000000032 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= 2.27D-11 DEPred=-4.29D-11 R=-5.30D-01 Trust test=-5.30D-01 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-9.95687520D-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: 0.84908 0.15092 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 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0.00089 -0.00000 -0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.650695D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584615 5.330262 7.265207 2 9 0 -1.125411 7.963677 3.821196 3 9 0 3.877723 9.621052 3.833798 4 8 0 3.100381 5.639144 4.899513 5 1 0 3.273671 5.388919 3.970151 6 7 0 5.295558 7.402829 0.961024 7 7 0 4.412876 6.002092 2.487235 8 7 0 4.967168 7.072491 3.096495 9 7 0 2.037912 7.548860 8.475191 10 7 0 -0.336794 9.378607 15.477748 11 6 0 4.632031 6.248129 1.207811 12 6 0 5.484377 7.896139 2.171191 13 6 0 4.926705 7.188449 4.545419 14 6 0 3.519858 6.944319 5.056014 15 6 0 2.407640 8.020049 4.911256 16 6 0 1.048160 7.531986 4.566374 17 6 0 0.103987 8.391354 4.139970 18 6 0 0.340286 9.823169 4.264325 19 6 0 1.629398 10.191011 4.202186 20 6 0 2.656470 9.360466 4.347692 21 6 0 3.044768 7.597285 6.287412 22 6 0 2.261839 6.935267 7.351264 23 6 0 0.958160 5.544114 8.847034 24 6 0 1.299523 6.773128 9.341384 25 6 0 0.947518 7.316333 10.666806 26 6 0 0.338420 6.517500 11.643111 27 6 0 0.004399 7.043553 12.880767 28 6 0 0.282824 8.386617 13.160067 29 6 0 0.896327 9.193157 12.195959 30 6 0 1.224942 8.657236 10.959776 31 6 0 -0.060407 8.936573 14.444095 32 1 0 4.301031 5.570790 0.434180 33 1 0 5.970547 8.826980 2.424556 34 1 0 0.817717 6.479358 4.673694 35 1 0 -0.478028 10.458585 4.597174 36 1 0 3.667895 8.390608 6.688352 37 1 0 0.377281 4.763387 9.315535 38 1 0 0.129726 5.472119 11.442455 39 1 0 -0.466034 6.422474 13.634626 40 1 0 1.110243 10.232247 12.419974 41 1 0 1.700128 9.271588 10.204309 42 1 0 5.298542 8.173773 4.816169 43 1 0 5.571029 6.420323 4.982508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112761 0.000000 3 F 5.953469 5.270522 0.000000 4 O 2.826564 4.942017 4.194711 0.000000 5 H 3.703207 5.099361 4.277198 0.977934 0.000000 6 N 7.603246 7.051523 3.896614 4.841599 4.147132 7 N 5.592801 6.024938 3.898267 2.770101 1.967945 8 N 5.644039 6.199913 2.868043 2.964835 2.542758 9 N 2.567434 5.642548 5.405684 4.190624 5.146633 10 N 9.355573 11.768566 12.385577 11.734429 12.703459 11 C 6.842607 6.551414 4.340668 4.042954 3.195920 12 C 6.909477 6.812957 2.884601 4.268630 3.796002 13 C 4.692512 6.144394 2.743050 2.420989 2.510331 14 C 3.351251 4.913491 2.964250 1.379832 1.912845 15 C 3.667889 3.697818 2.425958 2.479664 2.925497 16 C 3.524070 2.337960 3.592672 2.811662 3.146604 17 C 4.618404 1.340128 3.980827 4.138833 4.369250 18 C 5.544354 2.408805 3.569267 5.052489 5.324834 19 C 5.745519 3.563025 2.348516 4.834206 5.081098 20 C 5.089530 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858689 3.287806 2.400765 3.209202 22 C 1.744156 4.999246 4.711378 2.897269 3.853170 23 C 1.714746 5.954376 7.090685 4.492334 5.400895 24 C 2.544337 6.145745 6.715005 4.925366 5.887566 25 C 3.990143 7.181814 7.783818 6.380395 7.346502 26 C 4.704103 8.088052 9.118338 7.340031 8.292389 27 C 6.080046 9.175997 10.173190 8.675130 9.634575 28 C 6.766486 9.453915 10.071069 9.150081 10.118593 29 C 6.301430 8.702626 8.888057 8.409934 9.369520 30 C 4.984773 7.547484 7.664578 7.025164 7.983360 31 C 8.200488 10.720389 11.338244 10.581241 11.550126 32 H 7.355250 6.829645 5.304829 4.624438 3.686684 33 H 7.409139 7.283441 2.645075 4.952329 4.634897 34 H 2.936749 2.589537 4.465345 2.442848 2.777722 35 H 6.137800 2.691805 4.500753 6.010277 6.337974 36 H 3.746804 5.601664 3.115525 3.330551 4.068681 37 H 2.445986 6.533583 8.117848 5.261509 6.111751 38 H 4.425633 8.115837 9.442076 7.187683 8.107197 39 H 6.779940 9.955576 11.187286 9.467583 10.414207 40 H 7.129244 9.169708 9.041843 9.034079 9.976861 41 H 4.917897 7.102002 6.741473 6.579986 7.511050 42 H 5.279829 6.503944 2.253530 3.356069 3.545598 43 H 4.721276 6.969426 3.798880 2.592534 2.714133 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624844 6.143113 0.000000 10 N 15.695935 14.237754 13.665489 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431145 12 C 1.320421 2.198957 1.342420 7.192993 14.599596 13 C 3.609695 2.430551 1.454119 4.890617 12.329519 14 C 4.486901 2.878176 2.439435 3.775236 11.375943 15 C 4.932075 3.737512 3.277561 3.613911 11.001289 16 C 5.572757 4.240838 4.210736 4.032213 11.152856 17 C 6.167275 5.196790 5.145752 4.821204 11.389213 18 C 6.428419 5.860432 5.508002 5.077973 11.242639 19 C 5.632035 5.313741 4.699832 5.040478 11.474503 20 C 4.718756 4.221959 3.484200 4.549811 11.525541 21 C 5.785696 4.342545 3.762044 2.408834 9.953409 22 C 7.089233 5.399680 5.043876 1.299943 8.874827 23 C 9.190049 7.252023 7.174731 2.307193 7.768308 24 C 9.305657 7.567484 7.248439 1.377413 6.864475 25 C 10.635560 8.980050 8.574768 2.458903 5.389583 26 C 11.809488 10.034784 9.735397 3.740013 4.831800 27 C 13.046291 11.337760 10.970956 4.878484 3.509017 28 C 13.225430 11.689851 11.177901 5.072498 2.596077 29 C 12.197634 10.807790 10.191624 4.225050 3.510715 30 C 10.868233 9.433804 8.851375 2.839468 4.834405 31 C 14.588760 13.099157 12.550670 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196229 33 H 2.150754 3.226493 2.129907 7.328669 14.507676 34 H 5.889633 4.234802 4.478538 4.133291 11.245716 35 H 7.476198 6.945006 6.585425 5.462185 10.934952 36 H 6.035501 4.889722 4.040665 2.560894 9.709128 37 H 10.047585 8.027833 8.066938 3.350035 7.731949 38 H 11.843727 9.940936 9.778398 4.093737 5.635768 39 H 13.956261 12.175582 11.874106 5.844507 3.486047 40 H 12.523179 11.289858 10.572946 4.860293 3.488925 41 H 10.092457 8.809190 8.125921 2.464089 5.654173 42 H 3.931476 3.305228 2.068794 4.940715 12.119320 43 H 4.148920 2.782557 2.084950 5.094639 12.401770 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617665 1.516418 0.000000 15 C 4.669381 4.121847 2.677888 1.554084 0.000000 16 C 5.076649 5.054655 3.893785 2.587352 1.485036 17 C 5.804666 5.750645 4.986980 3.821155 2.457553 18 C 6.367281 5.878463 5.296792 4.361677 2.818460 19 C 5.790372 4.924656 4.472742 3.852774 2.412782 20 C 4.842349 3.857263 3.148130 2.661753 1.475209 21 C 5.490170 4.794192 2.596800 1.472554 1.574314 22 C 6.620573 6.175855 3.877935 2.617416 2.674256 23 C 8.505921 8.401520 6.079233 4.784841 4.870482 24 C 8.805467 8.377698 6.027455 4.829450 4.733790 25 C 10.207315 9.648561 7.302168 6.183552 5.979425 26 C 11.287300 10.867327 8.478194 7.327590 7.201194 27 C 12.581955 12.060352 9.681328 8.578756 8.381063 28 C 12.897487 12.167667 9.859686 8.845015 8.525966 29 C 11.973641 11.100831 8.876574 7.932150 7.531743 30 C 10.607209 9.795983 7.550123 6.561641 6.195916 31 C 14.298458 13.507454 11.221007 10.243214 9.889706 32 H 1.080210 3.134448 4.462126 4.884482 5.443161 33 H 3.150011 1.080287 2.876187 4.058923 4.419177 34 H 5.158954 5.481561 4.171696 2.768380 2.226661 35 H 7.438308 6.928333 6.317247 5.342630 3.791067 36 H 5.962894 4.893756 2.760788 2.185908 2.209893 37 H 9.275913 9.324067 7.023688 5.725014 5.841736 38 H 11.208072 10.977454 8.574725 7.378821 7.371390 39 H 13.433034 12.999594 10.596322 9.473766 9.322416 40 H 12.409222 11.385430 9.264919 8.416925 7.934602 41 H 9.933496 8.985732 6.839101 5.935700 5.484827 42 H 4.143983 2.665994 1.087397 2.175500 2.896548 43 H 3.893547 3.176326 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726962 4.044955 3.616470 2.649923 22 C 3.095917 4.133875 4.643440 4.573460 3.880562 23 C 4.720570 5.567121 6.300262 6.604455 6.139452 24 C 4.841463 5.576977 5.999951 6.180784 5.785549 25 C 6.105072 6.668343 6.902515 7.107745 6.857856 26 C 7.184227 7.737146 8.085415 8.398136 8.165718 27 C 8.393875 8.844660 9.059920 9.373627 9.231193 28 C 8.669930 9.021871 9.011171 9.236489 9.178264 29 C 7.809808 8.134473 7.976021 8.089099 8.044960 30 C 6.494076 6.916429 6.853545 6.941259 6.801724 31 C 10.038483 10.319849 10.226159 10.455896 10.464151 32 H 5.612707 6.269261 6.959902 6.533141 5.690501 33 H 5.522163 6.127719 6.006412 4.885296 3.868613 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478942 4.381289 4.359028 3.684826 2.728057 37 H 5.538028 6.326398 7.149650 7.561299 7.141940 38 H 7.236509 7.864406 8.396518 8.771457 8.475809 39 H 9.260508 9.713389 10.000871 10.371289 10.228830 40 H 8.305077 8.541658 8.202121 8.234274 8.265141 41 H 5.936125 6.332352 6.118564 6.072547 5.934850 42 H 4.305814 5.242899 5.254460 4.231884 2.933984 43 H 4.676036 5.872255 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097030 4.721655 3.024832 2.507392 1.400824 27 C 7.281676 5.973539 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486412 5.516680 4.953245 3.764001 2.421446 30 C 5.125061 4.130580 3.771787 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320221 7.339356 9.052713 9.475914 10.908693 33 H 4.999398 6.450236 8.783476 8.595305 9.769726 34 H 2.968772 3.076154 4.279156 4.701678 6.052666 35 H 4.842936 5.244582 6.654019 6.264966 6.981859 36 H 1.085542 2.129428 4.483872 3.906918 4.937876 37 H 4.931126 3.482383 1.080023 2.211394 2.944255 38 H 6.291921 4.839892 2.725380 2.734145 2.161374 39 H 8.227240 6.869126 5.071576 4.655328 3.406622 40 H 6.949370 6.155329 5.896408 4.634549 3.406265 41 H 4.466926 3.730118 4.035687 2.673466 2.145541 42 H 2.752525 4.145138 6.480887 6.199317 7.341428 43 H 3.077338 4.102062 6.081190 6.113104 7.381797 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249438 13.639027 12.769221 11.391955 33 H 11.047005 12.169958 12.157109 11.016447 9.767270 34 H 6.985983 8.266550 8.714487 7.997210 6.665119 35 H 8.114429 8.972908 8.842798 7.825068 6.828445 36 H 6.256483 7.319957 7.303549 6.217670 4.927898 37 H 2.914796 4.248420 5.283668 5.309343 4.310930 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599604 9.713037 9.737729 8.653320 7.387277 43 H 8.470731 9.682886 9.934984 9.031906 7.721398 31 32 33 34 35 31 C 0.000000 32 H 15.054180 0.000000 33 H 13.448187 4.165531 0.000000 34 H 10.112850 5.561694 6.092751 0.000000 35 H 9.972601 8.003778 6.997608 4.185578 0.000000 36 H 8.622637 6.889622 4.865448 3.979352 5.083132 37 H 6.626400 9.743007 9.761302 4.968424 7.445117 38 H 4.587857 11.772495 11.255789 6.877790 8.490705 39 H 2.672164 14.060656 13.148266 9.052600 9.897771 40 H 2.673248 13.250267 11.202933 8.612469 7.985614 41 H 4.602988 10.766430 8.885871 6.258027 6.131336 42 H 11.045232 5.193494 2.568674 4.792613 6.215874 43 H 11.294521 4.798113 3.534788 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605885 2.255521 0.000000 39 H 8.319474 4.703010 2.462462 0.000000 40 H 6.541003 6.331130 4.957396 4.298186 0.000000 41 H 4.124341 4.781602 4.293615 4.957498 2.485962 42 H 2.492207 7.489583 8.827415 10.680008 8.921716 43 H 3.227049 6.963878 8.499282 10.550132 9.473399 41 42 43 41 H 0.000000 42 H 6.571593 0.000000 43 H 7.097943 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256890 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7048390635 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000006 -0.000004 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2144. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2852 1709. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2144. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2541 896. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001517 -0.000000379 -0.000000032 2 9 -0.000000456 -0.000001949 0.000000444 3 9 -0.000001587 0.000001411 -0.000000104 4 8 0.000001088 0.000000789 -0.000000284 5 1 0.000001145 0.000000972 -0.000000226 6 7 -0.000000520 0.000002502 -0.000000353 7 7 0.000000550 0.000001706 -0.000000431 8 7 -0.000000088 0.000002065 -0.000000303 9 7 0.000000297 -0.000000096 -0.000000028 10 7 -0.000000197 -0.000002282 0.000000413 11 6 0.000000270 0.000002098 -0.000000278 12 6 -0.000000833 0.000002664 -0.000000567 13 6 0.000000003 0.000002028 -0.000000324 14 6 0.000000161 0.000000807 -0.000000177 15 6 -0.000000414 0.000000369 0.000000136 16 6 -0.000000268 -0.000000607 0.000000091 17 6 -0.000001033 -0.000001166 0.000000214 18 6 -0.000001786 -0.000000971 0.000000396 19 6 -0.000002146 -0.000000245 0.000000291 20 6 -0.000001624 0.000000534 0.000000025 21 6 -0.000000063 0.000000664 -0.000000193 22 6 0.000000466 -0.000000012 -0.000000056 23 6 0.000001573 -0.000000998 -0.000000066 24 6 0.000000809 -0.000000860 0.000000010 25 6 0.000000598 -0.000001088 0.000000151 26 6 0.000001239 -0.000001592 0.000000219 27 6 0.000001085 -0.000001911 0.000000196 28 6 0.000000198 -0.000001693 0.000000278 29 6 -0.000000475 -0.000001184 0.000000235 30 6 -0.000000251 -0.000000802 0.000000194 31 6 -0.000000050 -0.000001979 0.000000372 32 1 0.000000616 0.000001862 -0.000000357 33 1 -0.000001343 0.000002879 -0.000000327 34 1 0.000000485 -0.000000781 0.000000088 35 1 -0.000002157 -0.000001667 0.000000471 36 1 -0.000000558 0.000001018 -0.000000100 37 1 0.000002190 -0.000001324 0.000000004 38 1 0.000001970 -0.000001655 0.000000091 39 1 0.000001593 -0.000002214 0.000000232 40 1 -0.000001157 -0.000001079 0.000000297 41 1 -0.000000767 -0.000000532 0.000000141 42 1 -0.000000640 0.000002279 -0.000000313 43 1 0.000000560 0.000002423 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002879 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 0.000000170 RMS 0.000000046 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= 8.64D-12 DEPred=-1.65D-12 R=-5.23D+00 Trust test=-5.23D+00 RLast= 1.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-3.69951697D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441043D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 -0.00000 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2.27656 0.00000 0.00000 0.00000 0.00000 2.27656 A8 1.95004 -0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 -0.00000 0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A12 1.92560 -0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90266 A18 1.95982 -0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97809 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A23 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A24 2.11901 -0.00000 0.00000 0.00000 0.00000 2.11901 A25 2.10540 -0.00000 0.00000 0.00000 0.00000 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3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13687 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D99 3.12777 -0.00000 0.00000 -0.00001 -0.00001 3.12776 D100 -0.00893 -0.00000 0.00000 -0.00000 -0.00000 -0.00893 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13537 -0.00000 0.00000 -0.00000 -0.00000 3.13537 D104 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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 0.000041 0.000004 NO Predicted change in Energy=-2.370335D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584566 5.330280 7.265189 2 9 0 -1.125407 7.963711 3.821166 3 9 0 3.877738 9.621054 3.833807 4 8 0 3.100363 5.639147 4.899510 5 1 0 3.273665 5.388916 3.970152 6 7 0 5.295570 7.402812 0.961034 7 7 0 4.412900 6.002068 2.487246 8 7 0 4.967173 7.072477 3.096505 9 7 0 2.037903 7.548862 8.475189 10 7 0 -0.336760 9.378586 15.477768 11 6 0 4.632059 6.248103 1.207822 12 6 0 5.484377 7.896129 2.171200 13 6 0 4.926700 7.188439 4.545428 14 6 0 3.519848 6.944319 5.056013 15 6 0 2.407637 8.020054 4.911248 16 6 0 1.048157 7.532002 4.566354 17 6 0 0.103992 8.391379 4.139949 18 6 0 0.340299 9.823191 4.264315 19 6 0 1.629414 10.191026 4.202184 20 6 0 2.656479 9.360473 4.347691 21 6 0 3.044754 7.597287 6.287408 22 6 0 2.261816 6.935274 7.351256 23 6 0 0.958117 5.544131 8.847019 24 6 0 1.299505 6.773135 9.341378 25 6 0 0.947512 7.316333 10.666806 26 6 0 0.338482 6.517479 11.643135 27 6 0 0.004470 7.043527 12.880796 28 6 0 0.282838 8.386607 13.160076 29 6 0 0.896276 9.193168 12.195945 30 6 0 1.224882 8.657252 10.959757 31 6 0 -0.060381 8.936557 14.444110 32 1 0 4.301072 5.570757 0.434192 33 1 0 5.970532 8.826978 2.424565 34 1 0 0.817707 6.479374 4.673666 35 1 0 -0.478012 10.458610 4.597164 36 1 0 3.667882 8.390608 6.688352 37 1 0 0.377220 4.763413 9.315514 38 1 0 0.129839 5.472085 11.442495 39 1 0 -0.465909 6.422432 13.634675 40 1 0 1.110150 10.232270 12.419945 41 1 0 1.700019 9.271619 10.204271 42 1 0 5.298541 8.173762 4.816179 43 1 0 5.571017 6.420311 4.982523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112750 0.000000 3 F 5.953466 5.270522 0.000000 4 O 2.826566 4.942019 4.194713 0.000000 5 H 3.703210 5.099373 4.277206 0.977934 0.000000 6 N 7.603243 7.051518 3.896623 4.841595 4.147128 7 N 5.592809 6.024967 3.898292 2.770105 1.967949 8 N 5.644042 6.199916 2.868053 2.964834 2.542756 9 N 2.567434 5.642567 5.405682 4.190622 5.146633 10 N 9.355572 11.768611 12.385580 11.734426 12.703458 11 C 6.842610 6.551434 4.340691 4.042954 3.195920 12 C 6.909474 6.812944 2.884600 4.268626 3.795997 13 C 4.692517 6.144396 2.743053 2.420989 2.510329 14 C 3.351253 4.913492 2.964251 1.379832 1.912846 15 C 3.667884 3.697817 2.425958 2.479663 2.925501 16 C 3.524064 2.337960 3.592672 2.811662 3.146611 17 C 4.618393 1.340128 3.980827 4.138834 4.369261 18 C 5.544339 2.408805 3.569267 5.052489 5.324844 19 C 5.745509 3.563025 2.348517 4.834207 5.081109 20 C 5.089523 4.065813 1.350353 3.788114 4.036920 21 C 2.868366 4.858689 3.287804 2.400764 3.209203 22 C 1.744156 4.999251 4.711376 2.897269 3.853171 23 C 1.714746 5.954380 7.090682 4.492334 5.400896 24 C 2.544337 6.145764 6.715003 4.925364 5.887566 25 C 3.990143 7.181844 7.783818 6.380393 7.346502 26 C 4.704103 8.088125 9.118340 7.340023 8.292384 27 C 6.080046 9.176070 10.173193 8.675123 9.634570 28 C 6.766485 9.453954 10.071070 9.150078 10.118592 29 C 6.301428 8.702625 8.888056 8.409936 9.369524 30 C 4.984771 7.547473 7.664575 7.025167 7.983364 31 C 8.200487 10.720432 11.338246 10.581238 11.550126 32 H 7.355254 6.829678 5.304857 4.624440 3.686685 33 H 7.409132 7.283411 2.645054 4.952322 4.634890 34 H 2.936748 2.589537 4.465345 2.442848 2.777726 35 H 6.137781 2.691805 4.500753 6.010275 6.337983 36 H 3.746806 5.601662 3.115519 3.330551 4.068682 37 H 2.445988 6.533580 8.117845 5.261512 6.111754 38 H 4.425633 8.115941 9.442077 7.187668 8.107186 39 H 6.779941 9.955674 11.187290 9.467573 10.414201 40 H 7.129242 9.169683 9.041841 9.034084 9.976868 41 H 4.917895 7.101950 6.741467 6.579993 7.511058 42 H 5.279834 6.503943 2.253528 3.356070 3.545596 43 H 4.721284 6.969428 3.798881 2.592536 2.714129 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191230 6.624850 6.143110 0.000000 10 N 15.695935 14.237759 13.665486 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825359 15.431151 12 C 1.320421 2.198957 1.342420 7.192986 14.599591 13 C 3.609695 2.430551 1.454119 4.890611 12.329509 14 C 4.486898 2.878184 2.439435 3.775235 11.375941 15 C 4.932071 3.737530 3.277562 3.613918 11.001303 16 C 5.572750 4.240859 4.210737 4.032229 11.152883 17 C 6.167272 5.196818 5.145756 4.821219 11.389248 18 C 6.428422 5.860463 5.508009 5.077981 11.242669 19 C 5.632041 5.313772 4.699841 5.040484 11.474524 20 C 4.718759 4.221985 3.484207 4.549814 11.525554 21 C 5.785694 4.342554 3.762045 2.408834 9.953410 22 C 7.089231 5.399688 5.043876 1.299943 8.874827 23 C 9.190046 7.252030 7.174732 2.307193 7.768307 24 C 9.305654 7.567489 7.248436 1.377413 6.864475 25 C 10.635557 8.980055 8.574764 2.458903 5.389582 26 C 11.809480 10.034781 9.735383 3.740009 4.831800 27 C 13.046285 11.337758 10.970944 4.878482 3.509017 28 C 13.225428 11.689856 11.177897 5.072498 2.596078 29 C 12.197638 10.807802 10.191630 4.225053 3.510715 30 C 10.868236 9.433816 8.851382 2.839473 4.834405 31 C 14.588760 13.099162 12.550666 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584432 16.196241 33 H 2.150754 3.226493 2.129907 7.328657 14.507664 34 H 5.889620 4.234816 4.478535 4.133312 11.245748 35 H 7.476202 6.945037 6.585432 5.462192 10.934987 36 H 6.035501 4.889730 4.040666 2.560890 9.709124 37 H 10.047583 8.027840 8.066940 3.350035 7.731944 38 H 11.843712 9.940924 9.778374 4.093729 5.635769 39 H 13.956252 12.175576 11.874088 5.844503 3.486046 40 H 12.523187 11.289875 10.572959 4.860299 3.488926 41 H 10.092465 8.809209 8.125937 2.464099 5.654173 42 H 3.931477 3.305229 2.068794 4.940710 12.119311 43 H 4.148922 2.782547 2.084949 5.094629 12.401749 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539446 0.000000 14 C 4.065748 3.617660 1.516418 0.000000 15 C 4.669392 4.121838 2.677888 1.554084 0.000000 16 C 5.076661 5.054642 3.893786 2.587353 1.485037 17 C 5.804687 5.750634 4.986982 3.821155 2.457553 18 C 6.367307 5.878455 5.296792 4.361676 2.818459 19 C 5.790399 4.924651 4.472744 3.852775 2.412783 20 C 4.842370 3.857257 3.148132 2.661753 1.475209 21 C 5.490176 4.794188 2.596801 1.472554 1.574315 22 C 6.620577 6.175850 3.877934 2.617416 2.674258 23 C 8.505924 8.401516 6.079234 4.784842 4.870482 24 C 8.805470 8.377692 6.027451 4.829449 4.733796 25 C 10.207319 9.648555 7.302161 6.183550 5.979434 26 C 11.287299 10.867312 8.478171 7.327582 7.201212 27 C 12.581955 12.060338 9.681307 8.578750 8.381081 28 C 12.897492 12.167661 9.859677 8.845013 8.525978 29 C 11.973651 11.100832 8.876579 7.932154 7.531747 30 C 10.607218 9.795985 7.550131 6.561645 6.195917 31 C 14.298464 13.507448 11.220998 10.243213 9.889719 32 H 1.080210 3.134448 4.462126 4.884487 5.443178 33 H 3.150011 1.080287 2.876187 4.058913 4.419156 34 H 5.158957 5.481545 4.171695 2.768381 2.226661 35 H 7.438335 6.928326 6.317247 5.342628 3.791065 36 H 5.962899 4.893753 2.760788 2.185908 2.209893 37 H 9.275916 9.324065 7.023691 5.725016 5.841735 38 H 11.208065 10.977430 8.574689 7.378807 7.371412 39 H 13.433032 12.999575 10.596292 9.473757 9.322438 40 H 12.409236 11.385438 9.264933 8.416933 7.934602 41 H 9.933509 8.985742 6.839124 5.935711 5.484819 42 H 4.143984 2.665995 1.087397 2.175499 2.896548 43 H 3.893541 3.176331 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359983 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636795 3.726961 4.044951 3.616467 2.649922 22 C 3.095922 4.133877 4.643437 4.573458 3.880561 23 C 4.720575 5.567122 6.300256 6.604451 6.139450 24 C 4.841478 5.576991 5.999958 6.180788 5.785552 25 C 6.105092 6.668366 6.902531 7.107755 6.857862 26 C 7.184269 7.737202 8.085464 8.398168 8.165735 27 C 8.393916 8.844716 9.059970 9.373660 9.231211 28 C 8.669955 9.021901 9.011196 9.236506 9.178274 29 C 7.809814 8.134473 7.976013 8.089093 8.044960 30 C 6.494075 6.916420 6.853528 6.941247 6.801720 31 C 10.038510 10.319882 10.226187 10.455915 10.464162 32 H 5.612727 6.269292 6.959939 6.533177 5.690529 33 H 5.522138 6.127690 6.006384 4.885270 3.868589 34 H 1.082889 2.109503 3.402440 3.828515 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478942 4.381287 4.359021 3.684819 2.728052 37 H 5.538029 6.326394 7.149639 7.561291 7.141936 38 H 7.236565 7.864485 8.396588 8.771502 8.475831 39 H 9.260561 9.713463 10.000939 10.371335 10.228854 40 H 8.305070 8.541638 8.202093 8.234254 8.265134 41 H 5.936101 6.332308 6.118509 6.072508 5.934832 42 H 4.305814 5.242898 5.254459 4.231884 2.933983 43 H 4.676037 5.872257 6.281387 5.510305 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612735 2.216510 1.367987 0.000000 25 C 4.863792 3.586846 2.540165 1.475033 0.000000 26 C 6.097024 4.721652 3.024835 2.507391 1.400824 27 C 7.281671 5.973537 4.407833 3.778585 2.421881 28 C 7.448810 6.305958 5.209428 4.268414 2.793506 29 C 6.486416 5.516683 4.953242 3.764001 2.421446 30 C 5.125065 4.130583 3.771783 2.484877 1.400292 31 C 8.829908 7.726985 6.623694 5.706799 4.231903 32 H 6.320230 7.339363 9.052719 9.475921 10.908702 33 H 4.999388 6.450225 8.783467 8.595294 9.769714 34 H 2.968777 3.076165 4.279167 4.701698 6.052692 35 H 4.842930 5.244577 6.654009 6.264971 6.981874 36 H 1.085542 2.129427 4.483871 3.906914 4.937871 37 H 4.931126 3.482383 1.080023 2.211393 2.944253 38 H 6.291910 4.839885 2.725387 2.734144 2.161374 39 H 8.227233 6.869123 5.071579 4.655328 3.406622 40 H 6.949377 6.155333 5.896403 4.634550 3.406264 41 H 4.466936 3.730123 4.035681 2.673466 2.145541 42 H 2.752525 4.145138 6.480888 6.199312 7.341421 43 H 3.077337 4.102060 6.081189 6.113094 7.381783 26 27 28 29 30 26 C 0.000000 27 C 1.385675 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456683 3.724329 32 H 11.926392 13.249445 13.639038 12.769234 11.391967 33 H 11.046982 12.169937 12.157096 11.016444 9.767267 34 H 6.986030 8.266596 8.714516 7.997220 6.665125 35 H 8.114486 8.972967 8.842825 7.825054 6.828421 36 H 6.256469 7.319944 7.303544 6.217675 4.927905 37 H 2.914802 4.248423 5.283663 5.309334 4.310922 38 H 1.084729 2.133977 3.386433 3.873186 3.402565 39 H 2.149956 1.084136 2.154960 3.406241 3.874066 40 H 3.872800 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395355 2.149167 1.083495 42 H 8.599581 9.713015 9.737720 8.653327 7.387287 43 H 8.470692 9.682849 9.934965 9.031910 7.721406 31 32 33 34 35 31 C 0.000000 32 H 15.054192 0.000000 33 H 13.448174 4.165531 0.000000 34 H 10.112881 5.561705 6.092726 0.000000 35 H 9.972633 8.003817 6.997581 4.185577 0.000000 36 H 8.622633 6.889630 4.865439 3.979356 5.083123 37 H 6.626395 9.743013 9.761295 4.968431 7.445100 38 H 4.587858 11.772496 11.255757 6.877852 8.490788 39 H 2.672164 14.060662 13.148239 9.052657 9.897853 40 H 2.673248 13.250282 11.202937 8.612468 7.985574 41 H 4.602989 10.766444 8.885878 6.258011 6.131265 42 H 11.045223 5.193495 2.568673 4.792613 6.215872 43 H 11.294501 4.798106 3.534799 4.763700 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557606 0.000000 38 H 6.605862 2.255540 0.000000 39 H 8.319457 4.703016 2.462464 0.000000 40 H 6.541015 6.331120 4.957397 4.298186 0.000000 41 H 4.124361 4.781591 4.293615 4.957498 2.485962 42 H 2.492208 7.489586 8.827378 10.679977 8.921734 43 H 3.227049 6.963882 8.499223 10.550082 9.473417 41 42 43 41 H 0.000000 42 H 6.571620 0.000000 43 H 7.097974 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256879 0.0636732 0.0617325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7040457357 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000076 0.000052 -0.000034 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2894. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2412 1998. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2346 1827. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001548 -0.000000356 -0.000000261 2 9 -0.000000712 -0.000001962 0.000000354 3 9 -0.000001809 0.000001325 -0.000000112 4 8 0.000001145 0.000000866 -0.000000266 5 1 0.000001157 0.000000941 -0.000000287 6 7 -0.000000141 0.000002214 -0.000000143 7 7 0.000000376 0.000001856 -0.000000133 8 7 0.000000240 0.000002029 -0.000000386 9 7 -0.000000050 -0.000000177 0.000000200 10 7 -0.000000245 -0.000002151 0.000000579 11 6 0.000000073 0.000002366 -0.000000694 12 6 -0.000001234 0.000002827 -0.000000471 13 6 0.000000175 0.000002072 -0.000000388 14 6 0.000000053 0.000000606 -0.000000185 15 6 -0.000000626 0.000000807 0.000000058 16 6 0.000000089 -0.000000680 0.000000228 17 6 -0.000000812 -0.000001541 0.000000414 18 6 -0.000001818 -0.000000642 0.000000231 19 6 -0.000001744 -0.000000598 0.000000379 20 6 -0.000001600 0.000000537 -0.000000006 21 6 0.000000020 0.000000798 -0.000000485 22 6 0.000000539 -0.000000144 -0.000000060 23 6 0.000001701 -0.000000926 0.000000263 24 6 0.000000777 -0.000000579 0.000000157 25 6 0.000000665 -0.000001129 -0.000000047 26 6 0.000001293 -0.000001494 0.000000105 27 6 0.000001014 -0.000002069 0.000000128 28 6 0.000000181 -0.000001409 0.000000491 29 6 -0.000000390 -0.000001266 0.000000088 30 6 -0.000000221 -0.000000906 0.000000246 31 6 0.000000024 -0.000002240 -0.000000002 32 1 0.000000587 0.000001849 -0.000000294 33 1 -0.000001341 0.000002748 -0.000000371 34 1 0.000000442 -0.000000662 0.000000098 35 1 -0.000002331 -0.000001592 0.000000505 36 1 -0.000000564 0.000000920 -0.000000054 37 1 0.000002204 -0.000001389 0.000000002 38 1 0.000001895 -0.000001630 0.000000101 39 1 0.000001540 -0.000002218 0.000000238 40 1 -0.000001136 -0.000001081 0.000000309 41 1 -0.000000788 -0.000000576 0.000000264 42 1 -0.000000676 0.000002169 -0.000000349 43 1 0.000000501 0.000002488 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002827 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 0.000000305 RMS 0.000000087 Search for a local minimum. Step number 194 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -1.73D-11 DEPred=-2.37D-11 R= 7.29D-01 Trust test= 7.29D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-9.54426350D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42006 0.57994 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 0.00000 2.74789 R13 2.45654 0.00000 -0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 -0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 0.00000 0.00000 0.00000 0.00000 2.86561 R19 2.05488 -0.00000 -0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 0.00000 0.00000 2.93679 R22 2.78272 -0.00000 -0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 -0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 -0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 -0.00000 -0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 -0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 0.00000 -0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51117 -0.00000 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0.00000 -0.00131 D109 0.00089 -0.00000 -0.00000 0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 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=-3.060212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584593 5.330271 7.265199 2 9 0 -1.125410 7.963693 3.821181 3 9 0 3.877729 9.621053 3.833799 4 8 0 3.100372 5.639147 4.899512 5 1 0 3.273669 5.388918 3.970152 6 7 0 5.295566 7.402818 0.961029 7 7 0 4.412888 6.002080 2.487242 8 7 0 4.967171 7.072485 3.096501 9 7 0 2.037906 7.548862 8.475190 10 7 0 -0.336776 9.378595 15.477759 11 6 0 4.632045 6.248114 1.207818 12 6 0 5.484377 7.896133 2.171195 13 6 0 4.926702 7.188446 4.545423 14 6 0 3.519853 6.944320 5.056014 15 6 0 2.407638 8.020053 4.911252 16 6 0 1.048158 7.531994 4.566365 17 6 0 0.103989 8.391366 4.139959 18 6 0 0.340291 9.823180 4.264318 19 6 0 1.629405 10.191018 4.202182 20 6 0 2.656473 9.360470 4.347690 21 6 0 3.044761 7.597288 6.287410 22 6 0 2.261828 6.935272 7.351260 23 6 0 0.958141 5.544122 8.847027 24 6 0 1.299515 6.773132 9.341381 25 6 0 0.947515 7.316333 10.666806 26 6 0 0.338447 6.517490 11.643121 27 6 0 0.004430 7.043541 12.880780 28 6 0 0.282831 8.386611 13.160072 29 6 0 0.896306 9.193161 12.195954 30 6 0 1.224916 8.657243 10.959769 31 6 0 -0.060394 8.936563 14.444103 32 1 0 4.301052 5.570771 0.434188 33 1 0 5.970540 8.826978 2.424559 34 1 0 0.817711 6.479366 4.673682 35 1 0 -0.478022 10.458597 4.597166 36 1 0 3.667889 8.390610 6.688351 37 1 0 0.377255 4.763398 9.315526 38 1 0 0.129774 5.472104 11.442471 39 1 0 -0.465979 6.422454 13.634648 40 1 0 1.110204 10.232256 12.419964 41 1 0 1.700081 9.271602 10.204294 42 1 0 5.298540 8.173770 4.816173 43 1 0 5.571023 6.420320 4.982517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112756 0.000000 3 F 5.953468 5.270522 0.000000 4 O 2.826564 4.942018 4.194711 0.000000 5 H 3.703208 5.099368 4.277201 0.977934 0.000000 6 N 7.603244 7.051523 3.896618 4.841596 4.147129 7 N 5.592803 6.024953 3.898278 2.770102 1.967945 8 N 5.644039 6.199915 2.868047 2.964834 2.542756 9 N 2.567434 5.642557 5.405685 4.190623 5.146633 10 N 9.355572 11.768589 12.385583 11.734427 12.703458 11 C 6.842607 6.551425 4.340678 4.042953 3.195919 12 C 6.909475 6.812951 2.884600 4.268628 3.795999 13 C 4.692513 6.144395 2.743051 2.420989 2.510330 14 C 3.351251 4.913491 2.964250 1.379832 1.912846 15 C 3.667886 3.697818 2.425959 2.479663 2.925499 16 C 3.524067 2.337960 3.592672 2.811662 3.146609 17 C 4.618399 1.340128 3.980827 4.138833 4.369256 18 C 5.544349 2.408805 3.569267 5.052490 5.324839 19 C 5.745515 3.563025 2.348516 4.834206 5.081103 20 C 5.089527 4.065813 1.350353 3.788113 4.036916 21 C 2.868366 4.858689 3.287806 2.400764 3.209202 22 C 1.744156 4.999248 4.711379 2.897269 3.853171 23 C 1.714746 5.954379 7.090685 4.492333 5.400895 24 C 2.544337 6.145754 6.715006 4.925364 5.887566 25 C 3.990143 7.181829 7.783821 6.380394 7.346502 26 C 4.704102 8.088085 9.118341 7.340027 8.292386 27 C 6.080046 9.176031 10.173194 8.675126 9.634572 28 C 6.766486 9.453935 10.071073 9.150079 10.118592 29 C 6.301429 8.702629 8.888061 8.409935 9.369522 30 C 4.984772 7.547481 7.664580 7.025165 7.983362 31 C 8.200487 10.720411 11.338249 10.581239 11.550126 32 H 7.355250 6.829662 5.304841 4.624438 3.686683 33 H 7.409135 7.283428 2.645065 4.952325 4.634893 34 H 2.936747 2.589537 4.465345 2.442848 2.777725 35 H 6.137793 2.691805 4.500753 6.010276 6.337979 36 H 3.746804 5.601663 3.115525 3.330551 4.068681 37 H 2.445987 6.533583 8.117848 5.261509 6.111752 38 H 4.425632 8.115883 9.442078 7.187675 8.107191 39 H 6.779940 9.955621 11.187291 9.467578 10.414203 40 H 7.129243 9.169701 9.041847 9.034081 9.976864 41 H 4.917896 7.101982 6.741474 6.579989 7.511054 42 H 5.279831 6.503943 2.253529 3.356070 3.545597 43 H 4.721278 6.969427 3.798880 2.592536 2.714132 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624846 6.143112 0.000000 10 N 15.695936 14.237756 13.665488 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825356 15.431148 12 C 1.320421 2.198957 1.342420 7.192990 14.599595 13 C 3.609695 2.430551 1.454119 4.890614 12.329514 14 C 4.486900 2.878179 2.439435 3.775235 11.375942 15 C 4.932075 3.737521 3.277562 3.613914 11.001296 16 C 5.572756 4.240849 4.210738 4.032220 11.152869 17 C 6.167276 5.196804 5.145755 4.821211 11.389232 18 C 6.428422 5.860447 5.508007 5.077978 11.242657 19 C 5.632039 5.313756 4.699837 5.040482 11.474517 20 C 4.718758 4.221971 3.484204 4.549814 11.525550 21 C 5.785695 4.342549 3.762044 2.408834 9.953410 22 C 7.089232 5.399683 5.043876 1.299943 8.874827 23 C 9.190047 7.252025 7.174731 2.307193 7.768307 24 C 9.305656 7.567485 7.248437 1.377413 6.864475 25 C 10.635559 8.980052 8.574766 2.458903 5.389582 26 C 11.809485 10.034782 9.735391 3.740011 4.831800 27 C 13.046289 11.337758 10.970950 4.878483 3.509017 28 C 13.225430 11.689853 11.177899 5.072498 2.596077 29 C 12.197637 10.807795 10.191627 4.225051 3.510715 30 C 10.868236 9.433809 8.851379 2.839470 4.834405 31 C 14.588761 13.099159 12.550668 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584427 16.196234 33 H 2.150754 3.226493 2.129907 7.328665 14.507672 34 H 5.889629 4.234810 4.478538 4.133299 11.245730 35 H 7.476202 6.945021 6.585429 5.462190 10.934974 36 H 6.035502 4.889726 4.040666 2.560893 9.709127 37 H 10.047583 8.027834 8.066937 3.350035 7.731946 38 H 11.843719 9.940929 9.778387 4.093733 5.635768 39 H 13.956257 12.175578 11.874098 5.844505 3.486047 40 H 12.523185 11.289866 10.572952 4.860296 3.488925 41 H 10.092463 8.809198 8.125929 2.464094 5.654173 42 H 3.931477 3.305229 2.068794 4.940713 12.119316 43 H 4.148920 2.782552 2.084949 5.094633 12.401758 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539446 0.000000 14 C 4.065746 3.617663 1.516418 0.000000 15 C 4.669387 4.121843 2.677888 1.554084 0.000000 16 C 5.076656 5.054649 3.893786 2.587353 1.485036 17 C 5.804677 5.750641 4.986981 3.821155 2.457553 18 C 6.367295 5.878460 5.296792 4.361677 2.818460 19 C 5.790385 4.924654 4.472742 3.852774 2.412782 20 C 4.842359 3.857260 3.148131 2.661753 1.475209 21 C 5.490173 4.794190 2.596800 1.472554 1.574314 22 C 6.620574 6.175853 3.877934 2.617416 2.674257 23 C 8.505921 8.401518 6.079233 4.784841 4.870482 24 C 8.805468 8.377695 6.027453 4.829450 4.733793 25 C 10.207316 9.648559 7.302164 6.183551 5.979430 26 C 11.287299 10.867320 8.478183 7.327586 7.201202 27 C 12.581954 12.060346 9.681318 8.578753 8.381071 28 C 12.897489 12.167665 9.859681 8.845014 8.525972 29 C 11.973646 11.100832 8.876576 7.932152 7.531746 30 C 10.607213 9.795985 7.550126 6.561643 6.195918 31 C 14.298461 13.507452 11.221002 10.243213 9.889713 32 H 1.080210 3.134448 4.462126 4.884484 5.443170 33 H 3.150011 1.080287 2.876187 4.058919 4.419168 34 H 5.158957 5.481555 4.171696 2.768380 2.226661 35 H 7.438322 6.928330 6.317247 5.342629 3.791066 36 H 5.962897 4.893755 2.760788 2.185908 2.209893 37 H 9.275913 9.324065 7.023689 5.725014 5.841736 38 H 11.208067 10.977443 8.574708 7.378814 7.371400 39 H 13.433032 12.999585 10.596308 9.473762 9.322426 40 H 12.409230 11.385435 9.264925 8.416929 7.934604 41 H 9.933503 8.985738 6.839111 5.935705 5.484825 42 H 4.143983 2.665995 1.087397 2.175500 2.896548 43 H 3.893544 3.176328 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636794 3.726961 4.044954 3.616468 2.649923 22 C 3.095919 4.133876 4.643439 4.573460 3.880563 23 C 4.720573 5.567123 6.300262 6.604455 6.139453 24 C 4.841470 5.576984 5.999956 6.180788 5.785552 25 C 6.105081 6.668355 6.902525 7.107753 6.857861 26 C 7.184246 7.737171 8.085439 8.398152 8.165727 27 C 8.393893 8.844687 9.059946 9.373645 9.231203 28 C 8.669942 9.021887 9.011186 9.236500 9.178271 29 C 7.809812 8.134476 7.976023 8.089101 8.044963 30 C 6.494077 6.916427 6.853542 6.941257 6.801725 31 C 10.038496 10.319866 10.226176 10.455909 10.464159 32 H 5.612718 6.269277 6.959921 6.533159 5.690515 33 H 5.522152 6.127706 6.006399 4.885285 3.868603 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478942 4.381288 4.359026 3.684824 2.728056 37 H 5.538029 6.326398 7.149648 7.561298 7.141939 38 H 7.236533 7.864441 8.396551 8.771478 8.475820 39 H 9.260531 9.713423 10.000904 10.371312 10.228843 40 H 8.305076 8.541652 8.202114 8.234271 8.265142 41 H 5.936116 6.332336 6.118544 6.072534 5.934846 42 H 4.305814 5.242898 5.254459 4.231883 2.933983 43 H 4.676036 5.872256 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586847 2.540165 1.475033 0.000000 26 C 6.097028 4.721653 3.024833 2.507392 1.400824 27 C 7.281674 5.973538 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209429 4.268414 2.793506 29 C 6.486414 5.516682 4.953244 3.764001 2.421446 30 C 5.125063 4.130581 3.771786 2.484877 1.400292 31 C 8.829909 7.726985 6.623695 5.706799 4.231903 32 H 6.320225 7.339359 9.052714 9.475916 10.908697 33 H 4.999394 6.450231 8.783472 8.595301 9.769722 34 H 2.968773 3.076158 4.279160 4.701686 6.052677 35 H 4.842934 5.244581 6.654018 6.264972 6.981870 36 H 1.085542 2.129428 4.483871 3.906916 4.937874 37 H 4.931126 3.482383 1.080023 2.211393 2.944254 38 H 6.291917 4.839889 2.725383 2.734145 2.161374 39 H 8.227237 6.869124 5.071577 4.655328 3.406622 40 H 6.949373 6.155331 5.896406 4.634550 3.406265 41 H 4.466931 3.730120 4.035685 2.673466 2.145541 42 H 2.752525 4.145138 6.480887 6.199315 7.341425 43 H 3.077337 4.102060 6.081188 6.113098 7.381789 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456683 3.724329 32 H 11.926387 13.249440 13.639032 12.769227 11.391961 33 H 11.046995 12.169950 12.157105 11.016447 9.767270 34 H 6.986003 8.266569 8.714499 7.997215 6.665122 35 H 8.114458 8.972939 8.842816 7.825068 6.828440 36 H 6.256477 7.319952 7.303547 6.217672 4.927901 37 H 2.914798 4.248421 5.283666 5.309339 4.310927 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872800 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599594 9.713027 9.737725 8.653323 7.387281 43 H 8.470712 9.682868 9.934973 9.031905 7.721399 31 32 33 34 35 31 C 0.000000 32 H 15.054185 0.000000 33 H 13.448183 4.165531 0.000000 34 H 10.112864 5.561701 6.092740 0.000000 35 H 9.972621 8.003798 6.997596 4.185578 0.000000 36 H 8.622635 6.889626 4.865444 3.979354 5.083130 37 H 6.626398 9.743008 9.761298 4.968427 7.445113 38 H 4.587857 11.772493 11.255775 6.877815 8.490744 39 H 2.672164 14.060657 13.148255 9.052624 9.897811 40 H 2.673248 13.250275 11.202937 8.612469 7.985603 41 H 4.602989 10.766437 8.885876 6.258021 6.131311 42 H 11.045228 5.193494 2.568674 4.792613 6.215873 43 H 11.294510 4.798110 3.534794 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605875 2.255528 0.000000 39 H 8.319467 4.703012 2.462463 0.000000 40 H 6.541009 6.331126 4.957396 4.298186 0.000000 41 H 4.124350 4.781597 4.293615 4.957498 2.485962 42 H 2.492207 7.489583 8.827399 10.679994 8.921724 43 H 3.227047 6.963877 8.499254 10.550108 9.473404 41 42 43 41 H 0.000000 42 H 6.571605 0.000000 43 H 7.097955 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256884 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7044322636 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000041 -0.000028 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2477 2423. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2488 1743. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001565 -0.000000349 -0.000000066 2 9 -0.000000596 -0.000001974 0.000000407 3 9 -0.000001719 0.000001387 -0.000000072 4 8 0.000001133 0.000000827 -0.000000281 5 1 0.000001140 0.000000949 -0.000000244 6 7 -0.000000538 0.000002473 -0.000000379 7 7 0.000000557 0.000001811 -0.000000412 8 7 -0.000000062 0.000002084 -0.000000340 9 7 0.000000265 -0.000000137 -0.000000011 10 7 -0.000000214 -0.000002237 0.000000479 11 6 0.000000202 0.000002063 -0.000000371 12 6 -0.000000786 0.000002624 -0.000000388 13 6 -0.000000000 0.000002038 -0.000000319 14 6 0.000000123 0.000000871 -0.000000222 15 6 -0.000000530 0.000000404 0.000000055 16 6 -0.000000196 -0.000000565 0.000000133 17 6 -0.000000803 -0.000001284 0.000000293 18 6 -0.000001915 -0.000000988 0.000000372 19 6 -0.000002053 -0.000000182 0.000000277 20 6 -0.000001448 0.000000412 0.000000058 21 6 -0.000000057 0.000000663 -0.000000213 22 6 0.000000450 -0.000000039 -0.000000094 23 6 0.000001576 -0.000000980 -0.000000031 24 6 0.000000811 -0.000000801 0.000000086 25 6 0.000000636 -0.000001079 0.000000081 26 6 0.000001233 -0.000001580 0.000000291 27 6 0.000001145 -0.000001624 0.000000307 28 6 0.000000151 -0.000001610 0.000000436 29 6 -0.000000625 -0.000001346 0.000000424 30 6 -0.000000274 -0.000000767 0.000000273 31 6 0.000000076 -0.000002215 -0.000000136 32 1 0.000000614 0.000001871 -0.000000356 33 1 -0.000001347 0.000002866 -0.000000345 34 1 0.000000479 -0.000000702 0.000000080 35 1 -0.000002183 -0.000001635 0.000000482 36 1 -0.000000552 0.000000999 -0.000000086 37 1 0.000002166 -0.000001361 0.000000015 38 1 0.000001992 -0.000001700 0.000000090 39 1 0.000001650 -0.000002223 0.000000177 40 1 -0.000001186 -0.000001121 0.000000236 41 1 -0.000000792 -0.000000520 0.000000118 42 1 -0.000000651 0.000002238 -0.000000326 43 1 0.000000562 0.000002437 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002866 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 0.000000467 RMS 0.000000070 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= 1.86D-11 DEPred=-3.06D-11 R=-6.09D-01 Trust test=-6.09D-01 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.04817801D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43148 0.56852 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 0.00000 3.29598 R2 3.24040 0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 2.45654 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0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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 0.000017 0.000004 NO Predicted change in Energy=-2.835066D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584591 5.330270 7.265199 2 9 0 -1.125405 7.963707 3.821182 3 9 0 3.877740 9.621050 3.833807 4 8 0 3.100367 5.639145 4.899510 5 1 0 3.273659 5.388918 3.970149 6 7 0 5.295563 7.402819 0.961029 7 7 0 4.412877 6.002082 2.487238 8 7 0 4.967168 7.072480 3.096499 9 7 0 2.037908 7.548860 8.475191 10 7 0 -0.336785 9.378597 15.477755 11 6 0 4.632035 6.248119 1.207814 12 6 0 5.484380 7.896128 2.171196 13 6 0 4.926703 7.188437 4.545422 14 6 0 3.519853 6.944317 5.056014 15 6 0 2.407642 8.020053 4.911254 16 6 0 1.048160 7.532000 4.566366 17 6 0 0.103995 8.391375 4.139961 18 6 0 0.340302 9.823188 4.264321 19 6 0 1.629417 10.191023 4.202186 20 6 0 2.656482 9.360471 4.347695 21 6 0 3.044764 7.597284 6.287411 22 6 0 2.261829 6.935269 7.351261 23 6 0 0.958139 5.544122 8.847027 24 6 0 1.299514 6.773131 9.341381 25 6 0 0.947514 7.316333 10.666805 26 6 0 0.338473 6.517482 11.643132 27 6 0 0.004454 7.043533 12.880789 28 6 0 0.282826 8.386612 13.160070 29 6 0 0.896274 9.193169 12.195942 30 6 0 1.224887 8.657250 10.959757 31 6 0 -0.060400 8.936564 14.444100 32 1 0 4.301036 5.570781 0.434182 33 1 0 5.970549 8.826969 2.424562 34 1 0 0.817710 6.479373 4.673682 35 1 0 -0.478008 10.458608 4.597170 36 1 0 3.667895 8.390603 6.688353 37 1 0 0.377249 4.763400 9.315525 38 1 0 0.129826 5.472089 11.442491 39 1 0 -0.465933 6.422440 13.634665 40 1 0 1.110150 10.232271 12.419943 41 1 0 1.700031 9.271615 10.204274 42 1 0 5.298547 8.173758 4.816175 43 1 0 5.571021 6.420306 4.982512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112760 0.000000 3 F 5.953467 5.270523 0.000000 4 O 2.826564 4.942017 4.194711 0.000000 5 H 3.703207 5.099363 4.277201 0.977934 0.000000 6 N 7.603245 7.051518 3.896618 4.841598 4.147131 7 N 5.592803 6.024944 3.898275 2.770102 1.967946 8 N 5.644039 6.199911 2.868045 2.964835 2.542758 9 N 2.567434 5.642556 5.405681 4.190623 5.146633 10 N 9.355571 11.768582 12.385577 11.734427 12.703458 11 C 6.842607 6.551416 4.340676 4.042954 3.195920 12 C 6.909475 6.812950 2.884601 4.268629 3.796001 13 C 4.692513 6.144394 2.743050 2.420989 2.510331 14 C 3.351251 4.913491 2.964249 1.379832 1.912846 15 C 3.667887 3.697817 2.425958 2.479663 2.925497 16 C 3.524069 2.337960 3.592672 2.811661 3.146605 17 C 4.618402 1.340128 3.980827 4.138832 4.369252 18 C 5.544351 2.408805 3.569267 5.052489 5.324835 19 C 5.745517 3.563025 2.348516 4.834206 5.081101 20 C 5.089528 4.065813 1.350353 3.788113 4.036914 21 C 2.868366 4.858689 3.287803 2.400764 3.209202 22 C 1.744156 4.999249 4.711376 2.897269 3.853170 23 C 1.714746 5.954382 7.090683 4.492333 5.400894 24 C 2.544337 6.145755 6.715003 4.925364 5.887566 25 C 3.990143 7.181827 7.783817 6.380394 7.346501 26 C 4.704102 8.088102 9.118338 7.340025 8.292384 27 C 6.080046 9.176044 10.173191 8.675125 9.634571 28 C 6.766485 9.453930 10.071068 9.150080 10.118591 29 C 6.301428 8.702607 8.888055 8.409936 9.369523 30 C 4.984771 7.547458 7.664574 7.025167 7.983363 31 C 8.200486 10.720404 11.338244 10.581239 11.550125 32 H 7.355251 6.829651 5.304839 4.624439 3.686685 33 H 7.409136 7.283429 2.645068 4.952326 4.634895 34 H 2.936749 2.589537 4.465346 2.442847 2.777722 35 H 6.137796 2.691805 4.500752 6.010275 6.337975 36 H 3.746804 5.601664 3.115521 3.330551 4.068682 37 H 2.445987 6.533585 8.117846 5.261510 6.111752 38 H 4.425633 8.115917 9.442076 7.187671 8.107188 39 H 6.779940 9.955645 11.187288 9.467575 10.414201 40 H 7.129242 9.169666 9.041840 9.034084 9.976866 41 H 4.917895 7.101942 6.741466 6.579993 7.511056 42 H 5.279830 6.503945 2.253529 3.356069 3.545597 43 H 4.721278 6.969426 3.798879 2.592534 2.714131 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624846 6.143112 0.000000 10 N 15.695935 14.237755 13.665489 7.617284 0.000000 11 C 1.354439 1.321170 2.087827 7.825356 15.431147 12 C 1.320421 2.198957 1.342420 7.192990 14.599595 13 C 3.609695 2.430551 1.454119 4.890615 12.329517 14 C 4.486900 2.878178 2.439435 3.775236 11.375942 15 C 4.932073 3.737516 3.277560 3.613913 11.001294 16 C 5.572753 4.240842 4.210735 4.032219 11.152865 17 C 6.167272 5.196795 5.145751 4.821210 11.389226 18 C 6.428416 5.860439 5.508002 5.077977 11.242651 19 C 5.632034 5.313748 4.699833 5.040481 11.474512 20 C 4.718756 4.221966 3.484201 4.549812 11.525546 21 C 5.785695 4.342548 3.762044 2.408834 9.953410 22 C 7.089232 5.399682 5.043876 1.299943 8.874827 23 C 9.190047 7.252025 7.174731 2.307193 7.768306 24 C 9.305655 7.567485 7.248437 1.377413 6.864474 25 C 10.635559 8.980051 8.574766 2.458903 5.389582 26 C 11.809483 10.034779 9.735387 3.740009 4.831799 27 C 13.046287 11.337756 10.970947 4.878482 3.509017 28 C 13.225429 11.689852 11.177900 5.072498 2.596077 29 C 12.197638 10.807797 10.191631 4.225053 3.510715 30 C 10.868237 9.433810 8.851383 2.839472 4.834405 31 C 14.588760 13.099158 12.550669 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584426 16.196232 33 H 2.150754 3.226493 2.129907 7.328665 14.507674 34 H 5.889628 4.234805 4.478536 4.133298 11.245726 35 H 7.476196 6.945013 6.585425 5.462189 10.934967 36 H 6.035501 4.889725 4.040665 2.560893 9.709128 37 H 10.047584 8.027835 8.066938 3.350035 7.731944 38 H 11.843716 9.940924 9.778379 4.093730 5.635768 39 H 13.956255 12.175575 11.874093 5.844504 3.486046 40 H 12.523186 11.289868 10.572959 4.860298 3.488925 41 H 10.092464 8.809201 8.125936 2.464097 5.654173 42 H 3.931477 3.305229 2.068794 4.940714 12.119319 43 H 4.148920 2.782553 2.084949 5.094637 12.401765 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065745 3.617663 1.516418 0.000000 15 C 4.669383 4.121843 2.677888 1.554084 0.000000 16 C 5.076651 5.054649 3.893785 2.587352 1.485036 17 C 5.804669 5.750639 4.986980 3.821154 2.457552 18 C 6.367285 5.878458 5.296791 4.361677 2.818459 19 C 5.790378 4.924652 4.472742 3.852774 2.412783 20 C 4.842354 3.857259 3.148131 2.661752 1.475209 21 C 5.490172 4.794190 2.596801 1.472554 1.574315 22 C 6.620574 6.175853 3.877934 2.617416 2.674257 23 C 8.505922 8.401518 6.079233 4.784841 4.870483 24 C 8.805467 8.377695 6.027453 4.829450 4.733792 25 C 10.207316 9.648559 7.302166 6.183551 5.979429 26 C 11.287298 10.867317 8.478178 7.327584 7.201205 27 C 12.581953 12.060344 9.681315 8.578752 8.381074 28 C 12.897488 12.167665 9.859684 8.845014 8.525971 29 C 11.973646 11.100836 8.876584 7.932154 7.531740 30 C 10.607213 9.795988 7.550135 6.561645 6.195911 31 C 14.298460 13.507452 11.221005 10.243214 9.889711 32 H 1.080210 3.134448 4.462126 4.884484 5.443165 33 H 3.150011 1.080287 2.876187 4.058919 4.419169 34 H 5.158953 5.481555 4.171695 2.768380 2.226661 35 H 7.438313 6.928328 6.317246 5.342629 3.791066 36 H 5.962895 4.893755 2.760789 2.185908 2.209893 37 H 9.275914 9.324066 7.023689 5.725015 5.841737 38 H 11.208065 10.977437 8.574697 7.378809 7.371406 39 H 13.433030 12.999581 10.596302 9.473759 9.322430 40 H 12.409230 11.385441 9.264938 8.416933 7.934595 41 H 9.933503 8.985744 6.839126 5.935710 5.484814 42 H 4.143983 2.665994 1.087397 2.175500 2.896549 43 H 3.893545 3.176327 1.093718 2.118320 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359983 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636794 3.726962 4.044954 3.616469 2.649923 22 C 3.095919 4.133877 4.643440 4.573461 3.880562 23 C 4.720574 5.567125 6.300264 6.604457 6.139453 24 C 4.841470 5.576984 5.999956 6.180788 5.785550 25 C 6.105080 6.668353 6.902524 7.107752 6.857859 26 C 7.184254 7.737185 8.085453 8.398161 8.165730 27 C 8.393899 8.844697 9.059956 9.373651 9.231205 28 C 8.669939 9.021883 9.011182 9.236497 9.178268 29 C 7.809800 8.134458 7.976004 8.089087 8.044955 30 C 6.494064 6.916408 6.853522 6.941244 6.801717 31 C 10.038492 10.319861 10.226170 10.455905 10.464155 32 H 5.612711 6.269267 6.959910 6.533149 5.690508 33 H 5.522153 6.127707 6.006400 4.885286 3.868604 34 H 1.082889 2.109503 3.402440 3.828515 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478942 4.381288 4.359026 3.684824 2.728054 37 H 5.538030 6.326399 7.149649 7.561299 7.141939 38 H 7.236550 7.864467 8.396576 8.771495 8.475827 39 H 9.260543 9.713441 10.000923 10.371324 10.228848 40 H 8.305057 8.541624 8.202084 8.234249 8.265130 41 H 5.936093 6.332302 6.118508 6.072508 5.934831 42 H 4.305815 5.242900 5.254460 4.231885 2.933985 43 H 4.676035 5.872255 6.281387 5.510304 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612735 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097026 4.721652 3.024834 2.507391 1.400824 27 C 7.281672 5.973537 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209428 4.268414 2.793506 29 C 6.486416 5.516682 4.953242 3.764001 2.421446 30 C 5.125065 4.130582 3.771784 2.484877 1.400292 31 C 8.829909 7.726985 6.623693 5.706798 4.231902 32 H 6.320224 7.339358 9.052714 9.475916 10.908696 33 H 4.999394 6.450232 8.783473 8.595301 9.769722 34 H 2.968773 3.076158 4.279161 4.701685 6.052675 35 H 4.842935 5.244582 6.654020 6.264972 6.981868 36 H 1.085542 2.129428 4.483872 3.906917 4.937875 37 H 4.931126 3.482383 1.080023 2.211393 2.944253 38 H 6.291913 4.839886 2.725385 2.734144 2.161374 39 H 8.227235 6.869123 5.071578 4.655328 3.406622 40 H 6.949376 6.155333 5.896404 4.634549 3.406264 41 H 4.466935 3.730122 4.035682 2.673466 2.145541 42 H 2.752525 4.145138 6.480887 6.199315 7.341426 43 H 3.077339 4.102062 6.081189 6.113100 7.381793 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926387 13.249439 13.639030 12.769225 11.391958 33 H 11.046992 12.169947 12.157106 11.016452 9.767275 34 H 6.986011 8.266575 8.714496 7.997203 6.665109 35 H 8.114474 8.972951 8.842810 7.825044 6.828415 36 H 6.256473 7.319949 7.303548 6.217678 4.927908 37 H 2.914800 4.248422 5.283664 5.309335 4.310923 38 H 1.084729 2.133976 3.386433 3.873186 3.402564 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872800 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083495 42 H 8.599588 9.713023 9.737728 8.653332 7.387291 43 H 8.470706 9.682864 9.934979 9.031921 7.721415 31 32 33 34 35 31 C 0.000000 32 H 15.054183 0.000000 33 H 13.448184 4.165531 0.000000 34 H 10.112860 5.561696 6.092741 0.000000 35 H 9.972615 8.003786 6.997597 4.185577 0.000000 36 H 8.622636 6.889625 4.865444 3.979353 5.083130 37 H 6.626395 9.743009 9.761299 4.968427 7.445115 38 H 4.587857 11.772493 11.255767 6.877832 8.490775 39 H 2.672164 14.060657 13.148250 9.052635 9.897834 40 H 2.673248 13.250272 11.202945 8.612451 7.985565 41 H 4.602988 10.766434 8.885885 6.257999 6.131266 42 H 11.045231 5.193494 2.568673 4.792613 6.215875 43 H 11.294517 4.798110 3.534792 4.763699 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557606 0.000000 38 H 6.605867 2.255536 0.000000 39 H 8.319462 4.703014 2.462463 0.000000 40 H 6.541018 6.331121 4.957396 4.298185 0.000000 41 H 4.124362 4.781593 4.293615 4.957498 2.485962 42 H 2.492208 7.489584 8.827387 10.679987 8.921739 43 H 3.227051 6.963879 8.499238 10.550098 9.473427 41 42 43 41 H 0.000000 42 H 6.571622 0.000000 43 H 7.097980 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256887 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7046804616 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000015 0.000013 -0.000008 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2648 611. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2488 1743. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001583 -0.000000478 -0.000000088 2 9 -0.000000606 -0.000001944 0.000000417 3 9 -0.000001700 0.000001382 -0.000000110 4 8 0.000001112 0.000000793 -0.000000263 5 1 0.000001155 0.000000987 -0.000000228 6 7 -0.000000473 0.000002466 -0.000000271 7 7 0.000000455 0.000001785 -0.000000272 8 7 0.000000089 0.000002123 -0.000000418 9 7 0.000000117 -0.000000164 0.000000070 10 7 -0.000000205 -0.000002217 0.000000509 11 6 0.000000249 0.000002184 -0.000000501 12 6 -0.000000907 0.000002617 -0.000000454 13 6 0.000000058 0.000002036 -0.000000394 14 6 0.000000084 0.000000698 -0.000000226 15 6 -0.000000483 0.000000636 0.000000148 16 6 -0.000000085 -0.000000663 0.000000181 17 6 -0.000000904 -0.000001407 0.000000264 18 6 -0.000001750 -0.000000651 0.000000361 19 6 -0.000001983 -0.000000525 0.000000359 20 6 -0.000001666 0.000000560 -0.000000051 21 6 -0.000000023 0.000000720 -0.000000323 22 6 0.000000446 0.000000024 -0.000000011 23 6 0.000001537 -0.000000974 0.000000056 24 6 0.000000917 -0.000000667 0.000000038 25 6 0.000000631 -0.000001122 0.000000062 26 6 0.000001238 -0.000001561 0.000000139 27 6 0.000001024 -0.000002062 0.000000137 28 6 0.000000195 -0.000001530 0.000000438 29 6 -0.000000388 -0.000001181 0.000000112 30 6 -0.000000211 -0.000000860 0.000000211 31 6 -0.000000063 -0.000002084 0.000000209 32 1 0.000000588 0.000001845 -0.000000325 33 1 -0.000001321 0.000002818 -0.000000347 34 1 0.000000453 -0.000000729 0.000000086 35 1 -0.000002248 -0.000001652 0.000000461 36 1 -0.000000573 0.000000954 -0.000000071 37 1 0.000002202 -0.000001352 -0.000000011 38 1 0.000001927 -0.000001621 0.000000109 39 1 0.000001548 -0.000002220 0.000000237 40 1 -0.000001131 -0.000001079 0.000000312 41 1 -0.000000765 -0.000000561 0.000000216 42 1 -0.000000662 0.000002224 -0.000000321 43 1 0.000000540 0.000002451 -0.000000446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002818 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 0.000000191 RMS 0.000000045 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= -1.59D-11 DEPred=-2.84D-11 R= 5.61D-01 Trust test= 5.61D-01 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.59139623D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70275 0.29725 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 -0.00000 0.00000 -0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 -0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 0.00000 0.00000 0.00000 0.00000 2.86561 R19 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 0.00000 0.00000 2.93679 R22 2.78272 -0.00000 0.00000 0.00000 0.00000 2.78272 R23 2.80631 -0.00000 0.00000 -0.00000 0.00000 2.80631 R24 2.78774 -0.00000 0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 -0.00000 -0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 -0.00000 -0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 0.00000 -0.00000 0.00000 -0.00000 2.05640 R31 2.51117 -0.00000 -0.00000 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-0.00000 -0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 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 0.000004 0.000004 NO Predicted change in Energy=-3.967777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584596 5.330268 7.265201 2 9 0 -1.125407 7.963705 3.821188 3 9 0 3.877738 9.621049 3.833804 4 8 0 3.100369 5.639144 4.899510 5 1 0 3.273660 5.388918 3.970148 6 7 0 5.295563 7.402820 0.961027 7 7 0 4.412874 6.002085 2.487236 8 7 0 4.967168 7.072481 3.096498 9 7 0 2.037909 7.548860 8.475191 10 7 0 -0.336789 9.378599 15.477752 11 6 0 4.632032 6.248122 1.207812 12 6 0 5.484381 7.896129 2.171195 13 6 0 4.926703 7.188438 4.545421 14 6 0 3.519854 6.944316 5.056014 15 6 0 2.407642 8.020052 4.911255 16 6 0 1.048160 7.531999 4.566369 17 6 0 0.103994 8.391373 4.139965 18 6 0 0.340301 9.823187 4.264324 19 6 0 1.629416 10.191021 4.202188 20 6 0 2.656481 9.360470 4.347695 21 6 0 3.044766 7.597283 6.287411 22 6 0 2.261831 6.935268 7.351261 23 6 0 0.958144 5.544120 8.847029 24 6 0 1.299517 6.773130 9.341382 25 6 0 0.947515 7.316332 10.666805 26 6 0 0.338468 6.517484 11.643129 27 6 0 0.004448 7.043535 12.880786 28 6 0 0.282824 8.386613 13.160068 29 6 0 0.896278 9.193169 12.195942 30 6 0 1.224893 8.657249 10.959758 31 6 0 -0.060404 8.936567 14.444098 32 1 0 4.301032 5.570785 0.434180 33 1 0 5.970553 8.826968 2.424562 34 1 0 0.817710 6.479371 4.673686 35 1 0 -0.478010 10.458607 4.597174 36 1 0 3.667897 8.390602 6.688353 37 1 0 0.377255 4.763397 9.315527 38 1 0 0.129815 5.472092 11.442487 39 1 0 -0.465945 6.422444 13.634661 40 1 0 1.110158 10.232269 12.419944 41 1 0 1.700041 9.271612 10.204277 42 1 0 5.298547 8.173759 4.816174 43 1 0 5.571022 6.420307 4.982510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112761 0.000000 3 F 5.953468 5.270522 0.000000 4 O 2.826564 4.942017 4.194711 0.000000 5 H 3.703208 5.099363 4.277199 0.977934 0.000000 6 N 7.603246 7.051522 3.896616 4.841598 4.147132 7 N 5.592803 6.024943 3.898272 2.770101 1.967946 8 N 5.644039 6.199913 2.868044 2.964835 2.542758 9 N 2.567434 5.642552 5.405683 4.190624 5.146633 10 N 9.355571 11.768574 12.385578 11.734428 12.703458 11 C 6.842608 6.551417 4.340673 4.042954 3.195920 12 C 6.909476 6.812954 2.884601 4.268630 3.796001 13 C 4.692513 6.144394 2.743050 2.420989 2.510331 14 C 3.351251 4.913491 2.964250 1.379832 1.912845 15 C 3.667888 3.697818 2.425958 2.479663 2.925497 16 C 3.524070 2.337960 3.592672 2.811661 3.146605 17 C 4.618403 1.340128 3.980827 4.138833 4.369251 18 C 5.544353 2.408805 3.569267 5.052489 5.324835 19 C 5.745518 3.563025 2.348516 4.834206 5.081100 20 C 5.089529 4.065813 1.350353 3.788113 4.036913 21 C 2.868366 4.858689 3.287805 2.400765 3.209202 22 C 1.744156 4.999248 4.711378 2.897269 3.853170 23 C 1.714746 5.954380 7.090684 4.492334 5.400895 24 C 2.544337 6.145751 6.715004 4.925365 5.887566 25 C 3.990143 7.181822 7.783818 6.380395 7.346502 26 C 4.704102 8.088093 9.118339 7.340026 8.292385 27 C 6.080046 9.176033 10.173192 8.675126 9.634572 28 C 6.766485 9.453922 10.071069 9.150080 10.118592 29 C 6.301428 8.702603 8.888056 8.409937 9.369523 30 C 4.984771 7.547456 7.664576 7.025168 7.983363 31 C 8.200486 10.720396 11.338245 10.581240 11.550126 32 H 7.355251 6.829651 5.304834 4.624439 3.686684 33 H 7.409137 7.283435 2.645071 4.952327 4.634895 34 H 2.936750 2.589537 4.465346 2.442848 2.777722 35 H 6.137798 2.691805 4.500753 6.010276 6.337975 36 H 3.746804 5.601664 3.115523 3.330551 4.068681 37 H 2.445987 6.533584 8.117848 5.261510 6.111752 38 H 4.425633 8.115905 9.442077 7.187673 8.107190 39 H 6.779940 9.955632 11.187289 9.467577 10.414203 40 H 7.129242 9.169664 9.041841 9.034084 9.976865 41 H 4.917895 7.101944 6.741468 6.579992 7.511055 42 H 5.279830 6.503945 2.253530 3.356069 3.545597 43 H 4.721277 6.969426 3.798880 2.592534 2.714132 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624845 6.143112 0.000000 10 N 15.695936 14.237755 13.665489 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431146 12 C 1.320421 2.198957 1.342420 7.192992 14.599596 13 C 3.609695 2.430551 1.454119 4.890616 12.329518 14 C 4.486901 2.878177 2.439435 3.775236 11.375943 15 C 4.932075 3.737515 3.277561 3.613912 11.001292 16 C 5.572756 4.240841 4.210736 4.032216 11.152860 17 C 6.167275 5.196794 5.145752 4.821207 11.389219 18 C 6.428419 5.860437 5.508003 5.077975 11.242645 19 C 5.632036 5.313746 4.699833 5.040480 11.474508 20 C 4.718756 4.221963 3.484201 4.549811 11.525545 21 C 5.785695 4.342547 3.762044 2.408834 9.953410 22 C 7.089233 5.399682 5.043876 1.299943 8.874827 23 C 9.190049 7.252025 7.174731 2.307193 7.768306 24 C 9.305656 7.567485 7.248438 1.377413 6.864474 25 C 10.635559 8.980051 8.574767 2.458903 5.389582 26 C 11.809484 10.034780 9.735389 3.740010 4.831799 27 C 13.046288 11.337757 10.970949 4.878482 3.509017 28 C 13.225430 11.689852 11.177901 5.072498 2.596077 29 C 12.197638 10.807796 10.191631 4.225052 3.510714 30 C 10.868237 9.433809 8.851383 2.839472 4.834404 31 C 14.588761 13.099158 12.550670 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584425 16.196231 33 H 2.150754 3.226493 2.129907 7.328667 14.507675 34 H 5.889631 4.234805 4.478538 4.133295 11.245721 35 H 7.476198 6.945011 6.585426 5.462187 10.934959 36 H 6.035501 4.889724 4.040665 2.560894 9.709129 37 H 10.047586 8.027835 8.066938 3.350035 7.731944 38 H 11.843718 9.940926 9.778382 4.093731 5.635768 39 H 13.956256 12.175576 11.874095 5.844504 3.486046 40 H 12.523186 11.289867 10.572958 4.860298 3.488925 41 H 10.092464 8.809200 8.125935 2.464096 5.654172 42 H 3.931476 3.305228 2.068794 4.940715 12.119320 43 H 4.148920 2.782555 2.084949 5.094638 12.401767 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065745 3.617664 1.516418 0.000000 15 C 4.669383 4.121845 2.677888 1.554084 0.000000 16 C 5.076651 5.054652 3.893786 2.587352 1.485036 17 C 5.804669 5.750643 4.986981 3.821155 2.457552 18 C 6.367285 5.878461 5.296792 4.361677 2.818459 19 C 5.790376 4.924655 4.472742 3.852774 2.412783 20 C 4.842352 3.857261 3.148130 2.661752 1.475209 21 C 5.490171 4.794191 2.596801 1.472554 1.574314 22 C 6.620574 6.175854 3.877935 2.617416 2.674257 23 C 8.505922 8.401520 6.079233 4.784841 4.870483 24 C 8.805467 8.377697 6.027454 4.829450 4.733791 25 C 10.207316 9.648560 7.302167 6.183551 5.979427 26 C 11.287298 10.867319 8.478181 7.327585 7.201203 27 C 12.581953 12.060345 9.681317 8.578752 8.381071 28 C 12.897488 12.167667 9.859685 8.845015 8.525969 29 C 11.973645 11.100836 8.876584 7.932154 7.531739 30 C 10.607212 9.795989 7.550134 6.561645 6.195911 31 C 14.298460 13.507453 11.221006 10.243214 9.889709 32 H 1.080210 3.134448 4.462126 4.884483 5.443164 33 H 3.150011 1.080287 2.876187 4.058921 4.419173 34 H 5.158955 5.481558 4.171696 2.768380 2.226661 35 H 7.438312 6.928331 6.317247 5.342629 3.791066 36 H 5.962895 4.893755 2.760788 2.185908 2.209893 37 H 9.275914 9.324067 7.023689 5.725015 5.841737 38 H 11.208067 10.977440 8.574701 7.378811 7.371403 39 H 13.433031 12.999583 10.596305 9.473760 9.322428 40 H 12.409228 11.385440 9.264936 8.416932 7.934594 41 H 9.933502 8.985744 6.839124 5.935709 5.484814 42 H 4.143983 2.665994 1.087397 2.175500 2.896549 43 H 3.893546 3.176327 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726962 4.044954 3.616469 2.649923 22 C 3.095918 4.133876 4.643440 4.573460 3.880562 23 C 4.720573 5.567124 6.300264 6.604456 6.139453 24 C 4.841467 5.576982 5.999954 6.180787 5.785550 25 C 6.105076 6.668349 6.902520 7.107749 6.857858 26 C 7.184249 7.737177 8.085446 8.398156 8.165729 27 C 8.393894 8.844689 9.059949 9.373647 9.231203 28 C 8.669935 9.021877 9.011177 9.236494 9.178266 29 C 7.809797 8.134455 7.976001 8.089086 8.044955 30 C 6.494062 6.916407 6.853521 6.941243 6.801717 31 C 10.038488 10.319855 10.226164 10.455900 10.464154 32 H 5.612711 6.269266 6.959908 6.533147 5.690506 33 H 5.522158 6.127713 6.006406 4.885291 3.868609 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330643 36 H 3.478942 4.381288 4.359026 3.684825 2.728056 37 H 5.538029 6.326399 7.149649 7.561299 7.141940 38 H 7.236544 7.864458 8.396568 8.771489 8.475824 39 H 9.260536 9.713431 10.000914 10.371318 10.228845 40 H 8.305055 8.541623 8.202083 8.234249 8.265130 41 H 5.936094 6.332304 6.118510 6.072510 5.934832 42 H 4.305815 5.242900 5.254460 4.231885 2.933985 43 H 4.676036 5.872255 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423266 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097026 4.721652 3.024833 2.507391 1.400824 27 C 7.281673 5.973537 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209428 4.268414 2.793506 29 C 6.486416 5.516682 4.953242 3.764001 2.421446 30 C 5.125065 4.130582 3.771784 2.484877 1.400292 31 C 8.829909 7.726985 6.623693 5.706798 4.231902 32 H 6.320223 7.339358 9.052714 9.475916 10.908695 33 H 4.999396 6.450234 8.783474 8.595303 9.769724 34 H 2.968772 3.076156 4.279159 4.701682 6.052671 35 H 4.842935 5.244582 6.654020 6.264970 6.981864 36 H 1.085542 2.129428 4.483872 3.906917 4.937875 37 H 4.931126 3.482383 1.080023 2.211393 2.944253 38 H 6.291914 4.839887 2.725384 2.734144 2.161374 39 H 8.227236 6.869123 5.071578 4.655328 3.406622 40 H 6.949376 6.155332 5.896404 4.634549 3.406264 41 H 4.466934 3.730122 4.035683 2.673466 2.145541 42 H 2.752525 4.145138 6.480887 6.199315 7.341427 43 H 3.077338 4.102062 6.081189 6.113101 7.381794 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926387 13.249439 13.639029 12.769224 11.391957 33 H 11.046995 12.169950 12.157108 11.016453 9.767276 34 H 6.986005 8.266569 8.714491 7.997200 6.665107 35 H 8.114467 8.972943 8.842804 7.825042 6.828415 36 H 6.256475 7.319950 7.303549 6.217678 4.927907 37 H 2.914799 4.248421 5.283664 5.309336 4.310924 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872800 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083495 42 H 8.599590 9.713025 9.737729 8.653332 7.387290 43 H 8.470709 9.682868 9.934981 9.031921 7.721414 31 32 33 34 35 31 C 0.000000 32 H 15.054182 0.000000 33 H 13.448185 4.165531 0.000000 34 H 10.112855 5.561697 6.092746 0.000000 35 H 9.972608 8.003784 6.997603 4.185578 0.000000 36 H 8.622637 6.889624 4.865446 3.979353 5.083130 37 H 6.626396 9.743009 9.761301 4.968426 7.445116 38 H 4.587857 11.772494 11.255771 6.877825 8.490765 39 H 2.672164 14.060657 13.148253 9.052628 9.897824 40 H 2.673248 13.250270 11.202945 8.612449 7.985565 41 H 4.602988 10.766433 8.885885 6.257999 6.131270 42 H 11.045232 5.193494 2.568673 4.792614 6.215875 43 H 11.294519 4.798111 3.534791 4.763699 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605869 2.255534 0.000000 39 H 8.319463 4.703013 2.462463 0.000000 40 H 6.541017 6.331122 4.957396 4.298186 0.000000 41 H 4.124361 4.781594 4.293615 4.957498 2.485962 42 H 2.492207 7.489583 8.827390 10.679989 8.921737 43 H 3.227050 6.963878 8.499244 10.550103 9.473425 41 42 43 41 H 0.000000 42 H 6.571619 0.000000 43 H 7.097977 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256888 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7047142981 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000008 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2461 2418. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2497 1727. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001560 -0.000000523 -0.000000162 2 9 -0.000000651 -0.000001984 0.000000385 3 9 -0.000001743 0.000001354 -0.000000077 4 8 0.000001109 0.000000762 -0.000000297 5 1 0.000001134 0.000000958 -0.000000214 6 7 -0.000000506 0.000002520 -0.000000296 7 7 0.000000524 0.000001786 -0.000000227 8 7 0.000000042 0.000002214 -0.000000381 9 7 0.000000121 -0.000000261 0.000000113 10 7 -0.000000222 -0.000002232 0.000000498 11 6 0.000000281 0.000002136 -0.000000518 12 6 -0.000000911 0.000002515 -0.000000404 13 6 0.000000039 0.000002038 -0.000000415 14 6 0.000000092 0.000000810 -0.000000206 15 6 -0.000000437 0.000000598 0.000000078 16 6 -0.000000097 -0.000000670 0.000000197 17 6 -0.000000929 -0.000001378 0.000000297 18 6 -0.000001669 -0.000000684 0.000000301 19 6 -0.000001907 -0.000000512 0.000000328 20 6 -0.000001706 0.000000641 -0.000000019 21 6 -0.000000014 0.000000688 -0.000000269 22 6 0.000000450 0.000000091 0.000000044 23 6 0.000001568 -0.000000912 0.000000049 24 6 0.000000932 -0.000000588 0.000000013 25 6 0.000000619 -0.000001088 0.000000087 26 6 0.000001314 -0.000001542 0.000000066 27 6 0.000001056 -0.000001972 0.000000204 28 6 0.000000184 -0.000001580 0.000000398 29 6 -0.000000439 -0.000001187 0.000000146 30 6 -0.000000270 -0.000000948 0.000000163 31 6 -0.000000020 -0.000002062 0.000000229 32 1 0.000000588 0.000001844 -0.000000354 33 1 -0.000001354 0.000002815 -0.000000353 34 1 0.000000456 -0.000000758 0.000000075 35 1 -0.000002274 -0.000001636 0.000000503 36 1 -0.000000574 0.000000973 -0.000000083 37 1 0.000002182 -0.000001367 -0.000000001 38 1 0.000001957 -0.000001649 0.000000118 39 1 0.000001576 -0.000002230 0.000000252 40 1 -0.000001158 -0.000001080 0.000000306 41 1 -0.000000789 -0.000000555 0.000000201 42 1 -0.000000663 0.000002224 -0.000000317 43 1 0.000000549 0.000002433 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002815 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000049 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= 4.55D-12 DEPred=-3.97D-12 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.46845723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441046D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002549 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 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2.09585 A7 2.27656 0.00000 0.00000 0.00000 0.00000 2.27656 A8 1.95004 -0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 -0.00000 0.00000 -0.00000 -0.00000 2.00036 A10 2.15819 0.00000 0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 -0.00000 0.00000 0.00000 0.00000 2.12463 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 -0.00000 0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.90266 -0.00000 0.00000 -0.00000 -0.00000 1.90266 A18 1.95982 -0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87436 -0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97809 0.00000 0.00000 -0.00000 -0.00000 1.97809 A22 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01153 A23 2.00005 0.00000 0.00000 -0.00000 -0.00000 2.00005 A24 2.11901 -0.00000 0.00000 0.00000 0.00000 2.11901 A25 2.10540 -0.00000 0.00000 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D96 3.13687 0.00000 0.00000 -0.00000 -0.00000 3.13687 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D99 3.12776 -0.00000 0.00000 -0.00000 -0.00000 3.12776 D100 -0.00893 -0.00000 0.00000 -0.00000 -0.00000 -0.00893 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13537 -0.00000 0.00000 -0.00000 -0.00000 3.13537 D104 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00283 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.088763D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584574 5.330277 7.265193 2 9 0 -1.125403 7.963727 3.821173 3 9 0 3.877750 9.621048 3.833810 4 8 0 3.100357 5.639146 4.899509 5 1 0 3.273652 5.388917 3.970149 6 7 0 5.295567 7.402811 0.961032 7 7 0 4.412880 6.002074 2.487240 8 7 0 4.967169 7.072473 3.096502 9 7 0 2.037905 7.548861 8.475190 10 7 0 -0.336778 9.378587 15.477761 11 6 0 4.632039 6.248110 1.207816 12 6 0 5.484383 7.896120 2.171200 13 6 0 4.926701 7.188429 4.545425 14 6 0 3.519849 6.944316 5.056014 15 6 0 2.407643 8.020056 4.911252 16 6 0 1.048160 7.532010 4.566362 17 6 0 0.103998 8.391389 4.139955 18 6 0 0.340312 9.823201 4.264317 19 6 0 1.629429 10.191030 4.202184 20 6 0 2.656490 9.360473 4.347694 21 6 0 3.044760 7.597284 6.287410 22 6 0 2.261821 6.935272 7.351259 23 6 0 0.958124 5.544128 8.847022 24 6 0 1.299509 6.773134 9.341380 25 6 0 0.947513 7.316333 10.666805 26 6 0 0.338509 6.517470 11.643145 27 6 0 0.004492 7.043519 12.880804 28 6 0 0.282829 8.386607 13.160073 29 6 0 0.896241 9.193177 12.195932 30 6 0 1.224852 8.657260 10.959746 31 6 0 -0.060395 8.936557 14.444105 32 1 0 4.301042 5.570773 0.434184 33 1 0 5.970551 8.826961 2.424567 34 1 0 0.817705 6.479383 4.673676 35 1 0 -0.477996 10.458625 4.597165 36 1 0 3.667893 8.390601 6.688354 37 1 0 0.377227 4.763411 9.315518 38 1 0 0.129892 5.472069 11.442514 39 1 0 -0.465866 6.422416 13.634691 40 1 0 1.110090 10.232286 12.419924 41 1 0 1.699968 9.271634 10.204253 42 1 0 5.298549 8.173748 4.816179 43 1 0 5.571014 6.420295 4.982516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112759 0.000000 3 F 5.953466 5.270523 0.000000 4 O 2.826563 4.942017 4.194711 0.000000 5 H 3.703206 5.099365 4.277202 0.977934 0.000000 6 N 7.603243 7.051517 3.896618 4.841597 4.147131 7 N 5.592804 6.024951 3.898280 2.770103 1.967948 8 N 5.644039 6.199913 2.868047 2.964835 2.542758 9 N 2.567434 5.642562 5.405682 4.190622 5.146633 10 N 9.355570 11.768594 12.385582 11.734426 12.703457 11 C 6.842607 6.551421 4.340680 4.042955 3.195921 12 C 6.909474 6.812947 2.884600 4.268628 3.796000 13 C 4.692513 6.144395 2.743051 2.420989 2.510330 14 C 3.351251 4.913491 2.964249 1.379832 1.912846 15 C 3.667887 3.697818 2.425958 2.479663 2.925498 16 C 3.524068 2.337960 3.592673 2.811661 3.146606 17 C 4.618400 1.340129 3.980828 4.138832 4.369254 18 C 5.544350 2.408805 3.569267 5.052488 5.324837 19 C 5.745516 3.563025 2.348516 4.834206 5.081102 20 C 5.089527 4.065813 1.350353 3.788113 4.036916 21 C 2.868366 4.858690 3.287803 2.400764 3.209202 22 C 1.744156 4.999251 4.711376 2.897268 3.853170 23 C 1.714746 5.954384 7.090683 4.492332 5.400894 24 C 2.544337 6.145761 6.715003 4.925363 5.887565 25 C 3.990142 7.181836 7.783818 6.380392 7.346500 26 C 4.704102 8.088135 9.118340 7.340020 8.292380 27 C 6.080045 9.176075 10.173194 8.675121 9.634567 28 C 6.766484 9.453940 10.071071 9.150078 10.118591 29 C 6.301427 8.702595 8.888056 8.409938 9.369524 30 C 4.984770 7.547443 7.664575 7.025169 7.983364 31 C 8.200485 10.720416 11.338248 10.581238 11.550124 32 H 7.355251 6.829658 5.304844 4.624440 3.686686 33 H 7.409133 7.283423 2.645063 4.952325 4.634893 34 H 2.936749 2.589537 4.465346 2.442847 2.777723 35 H 6.137794 2.691805 4.500752 6.010275 6.337977 36 H 3.746805 5.601664 3.115519 3.330551 4.068682 37 H 2.445988 6.533585 8.117846 5.261510 6.111751 38 H 4.425632 8.115969 9.442078 7.187662 8.107181 39 H 6.779940 9.955689 11.187292 9.467569 10.414197 40 H 7.129241 9.169640 9.041842 9.034088 9.976869 41 H 4.917894 7.101904 6.741466 6.579997 7.511060 42 H 5.279830 6.503946 2.253530 3.356069 3.545597 43 H 4.721277 6.969426 3.798880 2.592534 2.714130 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191231 6.624847 6.143111 0.000000 10 N 15.695937 14.237757 13.665489 7.617284 0.000000 11 C 1.354439 1.321170 2.087827 7.825357 15.431149 12 C 1.320421 2.198957 1.342420 7.192989 14.599596 13 C 3.609695 2.430551 1.454119 4.890614 12.329516 14 C 4.486899 2.878180 2.439435 3.775235 11.375943 15 C 4.932072 3.737521 3.277561 3.613916 11.001299 16 C 5.572752 4.240848 4.210736 4.032223 11.152872 17 C 6.167270 5.196802 5.145752 4.821215 11.389236 18 C 6.428415 5.860445 5.508003 5.077982 11.242663 19 C 5.632033 5.313755 4.699834 5.040485 11.474523 20 C 4.718755 4.221971 3.484203 4.549814 11.525553 21 C 5.785694 4.342550 3.762044 2.408834 9.953411 22 C 7.089231 5.399684 5.043876 1.299943 8.874827 23 C 9.190046 7.252026 7.174730 2.307193 7.768304 24 C 9.305654 7.567486 7.248436 1.377413 6.864474 25 C 10.635558 8.980052 8.574765 2.458903 5.389582 26 C 11.809479 10.034776 9.735380 3.740007 4.831800 27 C 13.046284 11.337754 10.970942 4.878481 3.509017 28 C 13.225430 11.689854 11.177900 5.072498 2.596077 29 C 12.197641 10.807802 10.191637 4.225055 3.510715 30 C 10.868240 9.433816 8.851389 2.839475 4.834405 31 C 14.588761 13.099160 12.550669 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584428 16.196236 33 H 2.150753 3.226493 2.129907 7.328662 14.507673 34 H 5.889626 4.234809 4.478536 4.133302 11.245732 35 H 7.476195 6.945019 6.585426 5.462194 10.934981 36 H 6.035500 4.889726 4.040666 2.560893 9.709129 37 H 10.047583 8.027836 8.066938 3.350035 7.731940 38 H 11.843708 9.940916 9.778366 4.093726 5.635769 39 H 13.956250 12.175570 11.874084 5.844501 3.486046 40 H 12.523192 11.289877 10.572969 4.860301 3.488925 41 H 10.092470 8.809211 8.125948 2.464103 5.654173 42 H 3.931477 3.305229 2.068794 4.940713 12.119319 43 H 4.148920 2.782550 2.084949 5.094634 12.401761 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065746 3.617662 1.516418 0.000000 15 C 4.669386 4.121841 2.677888 1.554084 0.000000 16 C 5.076654 5.054647 3.893786 2.587352 1.485036 17 C 5.804674 5.750637 4.986981 3.821155 2.457552 18 C 6.367290 5.878456 5.296792 4.361676 2.818459 19 C 5.790382 4.924650 4.472743 3.852774 2.412783 20 C 4.842358 3.857258 3.148131 2.661752 1.475209 21 C 5.490173 4.794189 2.596801 1.472554 1.574315 22 C 6.620575 6.175852 3.877934 2.617416 2.674258 23 C 8.505922 8.401517 6.079232 4.784841 4.870483 24 C 8.805468 8.377694 6.027452 4.829449 4.733794 25 C 10.207317 9.648557 7.302164 6.183551 5.979432 26 C 11.287296 10.867311 8.478167 7.327580 7.201213 27 C 12.581952 12.060338 9.681306 8.578748 8.381081 28 C 12.897490 12.167665 9.859682 8.845015 8.525975 29 C 11.973650 11.100840 8.876591 7.932158 7.531740 30 C 10.607217 9.795993 7.550143 6.561649 6.195910 31 C 14.298462 13.507452 11.221004 10.243214 9.889715 32 H 1.080210 3.134448 4.462126 4.884485 5.443169 33 H 3.150011 1.080287 2.876187 4.058917 4.419165 34 H 5.158955 5.481552 4.171696 2.768380 2.226661 35 H 7.438318 6.928326 6.317247 5.342628 3.791066 36 H 5.962897 4.893754 2.760789 2.185908 2.209893 37 H 9.275914 9.324065 7.023689 5.725015 5.841736 38 H 11.208060 10.977425 8.574678 7.378801 7.371416 39 H 13.433028 12.999573 10.596287 9.473754 9.322440 40 H 12.409236 11.385449 9.264950 8.416939 7.934592 41 H 9.933509 8.985754 6.839142 5.935717 5.484807 42 H 4.143983 2.665994 1.087397 2.175500 2.896550 43 H 3.893543 3.176329 1.093718 2.118320 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359983 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636794 3.726962 4.044954 3.616469 2.649922 22 C 3.095920 4.133878 4.643441 4.573461 3.880562 23 C 4.720575 5.567127 6.300265 6.604458 6.139453 24 C 4.841474 5.576990 5.999961 6.180792 5.785552 25 C 6.105085 6.668361 6.902532 7.107758 6.857863 26 C 7.184272 7.737210 8.085479 8.398179 8.165740 27 C 8.393916 8.844721 9.059981 9.373670 9.231215 28 C 8.669945 9.021892 9.011192 9.236506 9.178273 29 C 7.809795 8.134450 7.975996 8.089083 8.044955 30 C 6.494056 6.916397 6.853510 6.941237 6.801714 31 C 10.038499 10.319871 10.226182 10.455914 10.464161 32 H 5.612716 6.269274 6.959917 6.533156 5.690514 33 H 5.522148 6.127701 6.006393 4.885279 3.868599 34 H 1.082889 2.109503 3.402440 3.828515 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478942 4.381288 4.359025 3.684823 2.728054 37 H 5.538030 6.326399 7.149648 7.561299 7.141939 38 H 7.236576 7.864507 8.396615 8.771521 8.475839 39 H 9.260565 9.713476 10.000959 10.371349 10.228861 40 H 8.305045 8.541604 8.202063 8.234237 8.265125 41 H 5.936073 6.332271 6.118475 6.072486 5.934821 42 H 4.305816 5.242901 5.254461 4.231886 2.933986 43 H 4.676036 5.872255 6.281387 5.510305 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612735 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540164 1.475032 0.000000 26 C 6.097023 4.721650 3.024834 2.507391 1.400823 27 C 7.281671 5.973535 4.407832 3.778585 2.421881 28 C 7.448811 6.305958 5.209426 4.268413 2.793506 29 C 6.486419 5.516684 4.953240 3.764001 2.421446 30 C 5.125069 4.130584 3.771781 2.484877 1.400292 31 C 8.829910 7.726985 6.623692 5.706798 4.231902 32 H 6.320226 7.339360 9.052715 9.475917 10.908698 33 H 4.999392 6.450229 8.783470 8.595298 9.769719 34 H 2.968774 3.076160 4.279163 4.701690 6.052680 35 H 4.842934 5.244582 6.654021 6.264977 6.981877 36 H 1.085542 2.129428 4.483871 3.906916 4.937874 37 H 4.931126 3.482383 1.080023 2.211393 2.944251 38 H 6.291906 4.839882 2.725388 2.734143 2.161374 39 H 8.227232 6.869121 5.071579 4.655327 3.406621 40 H 6.949381 6.155335 5.896401 4.634549 3.406264 41 H 4.466941 3.730126 4.035679 2.673466 2.145541 42 H 2.752526 4.145138 6.480886 6.199314 7.341424 43 H 3.077339 4.102061 6.081187 6.113097 7.381788 26 27 28 29 30 26 C 0.000000 27 C 1.385675 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926387 13.249441 13.639033 12.769229 11.391962 33 H 11.046983 12.169939 12.157104 11.016456 9.767279 34 H 6.986028 8.266590 8.714501 7.997198 6.665102 35 H 8.114506 8.972983 8.842822 7.825033 6.828399 36 H 6.256467 7.319944 7.303549 6.217684 4.927915 37 H 2.914802 4.248422 5.283660 5.309330 4.310918 38 H 1.084729 2.133977 3.386433 3.873186 3.402564 39 H 2.149956 1.084136 2.154960 3.406241 3.874066 40 H 3.872800 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083495 42 H 8.599577 9.713014 9.737727 8.653341 7.387300 43 H 8.470687 9.682847 9.934975 9.031929 7.721426 31 32 33 34 35 31 C 0.000000 32 H 15.054186 0.000000 33 H 13.448183 4.165531 0.000000 34 H 10.112866 5.561700 6.092737 0.000000 35 H 9.972628 8.003794 6.997590 4.185578 0.000000 36 H 8.622637 6.889627 4.865442 3.979354 5.083128 37 H 6.626392 9.743010 9.761297 4.968428 7.445114 38 H 4.587858 11.772492 11.255753 6.877858 8.490822 39 H 2.672164 14.060658 13.148239 9.052657 9.897879 40 H 2.673248 13.250277 11.202954 8.612440 7.985537 41 H 4.602988 10.766439 8.885894 6.257982 6.131224 42 H 11.045231 5.193494 2.568673 4.792614 6.215875 43 H 11.294513 4.798108 3.534795 4.763699 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557606 0.000000 38 H 6.605855 2.255545 0.000000 39 H 8.319454 4.703016 2.462464 0.000000 40 H 6.541028 6.331115 4.957397 4.298186 0.000000 41 H 4.124378 4.781587 4.293614 4.957498 2.485962 42 H 2.492209 7.489584 8.827367 10.679972 8.921755 43 H 3.227051 6.963878 8.499207 10.550074 9.473445 41 42 43 41 H 0.000000 42 H 6.571642 0.000000 43 H 7.098004 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256886 0.0636732 0.0617325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7044655501 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000041 0.000030 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2769 1323. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2541 896. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001518 -0.000000325 -0.000000022 2 9 -0.000000434 -0.000001890 0.000000465 3 9 -0.000001573 0.000001420 -0.000000182 4 8 0.000001162 0.000000852 -0.000000291 5 1 0.000001166 0.000000993 -0.000000238 6 7 -0.000000265 0.000002280 -0.000000287 7 7 0.000000377 0.000001734 -0.000000441 8 7 0.000000107 0.000001867 -0.000000358 9 7 0.000000144 -0.000000038 -0.000000006 10 7 -0.000000213 -0.000002211 0.000000488 11 6 0.000000106 0.000002277 -0.000000324 12 6 -0.000001031 0.000002929 -0.000000611 13 6 0.000000092 0.000002039 -0.000000294 14 6 0.000000036 0.000000556 -0.000000206 15 6 -0.000000483 0.000000606 0.000000191 16 6 -0.000000204 -0.000000582 0.000000089 17 6 -0.000000898 -0.000001336 0.000000258 18 6 -0.000001964 -0.000000860 0.000000399 19 6 -0.000002206 -0.000000270 0.000000338 20 6 -0.000001511 0.000000346 0.000000068 21 6 -0.000000007 0.000000730 -0.000000417 22 6 0.000000509 -0.000000116 -0.000000107 23 6 0.000001626 -0.000001078 0.000000079 24 6 0.000000767 -0.000000832 0.000000056 25 6 0.000000635 -0.000001147 0.000000027 26 6 0.000001156 -0.000001585 0.000000328 27 6 0.000001041 -0.000001980 0.000000132 28 6 0.000000187 -0.000001555 0.000000403 29 6 -0.000000436 -0.000001247 0.000000215 30 6 -0.000000178 -0.000000721 0.000000295 31 6 -0.000000021 -0.000002138 0.000000133 32 1 0.000000604 0.000001868 -0.000000287 33 1 -0.000001290 0.000002855 -0.000000330 34 1 0.000000463 -0.000000695 0.000000107 35 1 -0.000002157 -0.000001701 0.000000416 36 1 -0.000000543 0.000000975 -0.000000051 37 1 0.000002231 -0.000001320 -0.000000018 38 1 0.000001914 -0.000001621 0.000000085 39 1 0.000001566 -0.000002189 0.000000190 40 1 -0.000001127 -0.000001089 0.000000298 41 1 -0.000000742 -0.000000542 0.000000177 42 1 -0.000000653 0.000002267 -0.000000320 43 1 0.000000527 0.000002475 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002929 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 0.000000207 RMS 0.000000063 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= 8.19D-12 DEPred=-9.09D-12 R=-9.01D-01 Trust test=-9.01D-01 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-5.58123709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441052D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.86561 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 R20 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 0.00000 0.00000 2.93680 R22 2.78272 -0.00000 0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 -0.00000 0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 -0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 -0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 -0.00000 0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 0.00000 0.00000 -0.00000 -0.00000 2.51117 R32 2.79208 0.00000 0.00000 0.00000 0.00000 2.79208 R33 2.05138 0.00000 0.00000 -0.00000 -0.00000 2.05138 R34 2.58512 0.00000 0.00000 0.00000 0.00000 2.58512 R35 2.04095 -0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 0.00000 0.00000 -0.00000 -0.00000 2.64318 R44 2.71818 -0.00000 0.00000 -0.00000 -0.00000 2.71818 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 -0.00000 0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 0.00000 0.00000 0.00000 0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27656 0.00000 0.00000 -0.00000 -0.00000 2.27656 A8 1.95004 0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 -0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90266 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 -0.00000 0.00000 -0.00000 -0.00000 1.87436 A20 1.91286 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97809 -0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01153 0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00005 0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A26 2.03679 -0.00000 0.00000 -0.00000 -0.00000 2.03678 A27 2.14577 0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 1.94370 -0.00000 0.00000 -0.00000 -0.00000 1.94370 A29 2.07743 -0.00000 0.00000 -0.00000 -0.00000 2.07743 A30 2.10560 0.00000 0.00000 0.00001 0.00001 2.10561 A31 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A32 2.08434 -0.00000 0.00000 0.00000 0.00000 2.08434 A33 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11192 0.00000 0.00000 0.00000 0.00000 2.11192 A35 2.07472 -0.00000 0.00000 -0.00000 -0.00000 2.07472 A36 2.07919 0.00000 0.00000 0.00000 0.00000 2.07919 A37 2.00572 -0.00000 0.00000 -0.00000 -0.00000 2.00572 A38 2.06932 0.00000 0.00000 0.00000 0.00000 2.06932 A39 2.18519 0.00000 0.00000 0.00000 0.00000 2.18519 A40 2.17251 0.00000 0.00000 0.00000 0.00000 2.17251 A41 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A42 2.13735 -0.00000 0.00000 -0.00000 -0.00000 2.13735 A43 2.07073 -0.00000 0.00000 -0.00000 -0.00000 2.07072 A44 2.18266 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2.09937 A63 2.07683 -0.00000 0.00000 -0.00000 -0.00000 2.07683 A64 2.08809 0.00000 0.00000 0.00000 0.00000 2.08809 A65 2.10388 -0.00000 0.00000 0.00000 0.00000 2.10388 A66 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A67 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08921 0.00000 0.00000 0.00000 0.00000 2.08921 A71 2.09062 0.00000 0.00000 -0.00000 -0.00000 2.09062 A72 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A73 2.10550 -0.00000 0.00000 0.00000 0.00000 2.10550 A74 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A75 2.10170 0.00000 0.00000 -0.00000 -0.00000 2.10170 A76 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 A77 3.14170 0.00000 0.00000 0.00000 0.00000 3.14170 D1 0.01074 -0.00000 0.00000 -0.00000 -0.00000 0.01073 D2 3.14028 0.00000 0.00000 -0.00000 -0.00000 3.14028 D3 -0.01208 0.00000 0.00000 0.00000 0.00000 -0.01207 D4 3.12481 -0.00000 0.00000 0.00001 0.00001 3.12482 D5 -0.87763 0.00000 0.00000 -0.00001 -0.00001 -0.87763 D6 1.67419 0.00000 0.00000 -0.00001 -0.00001 1.67418 D7 2.89447 0.00000 0.00000 -0.00001 -0.00001 2.89446 D8 -0.00761 -0.00000 0.00000 -0.00001 -0.00001 -0.00761 D9 3.13398 -0.00000 0.00000 -0.00000 -0.00000 3.13398 D10 0.00691 0.00000 0.00000 0.00001 0.00001 0.00692 D11 -3.12527 0.00000 0.00000 -0.00000 -0.00000 -3.12527 D12 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D13 3.13387 -0.00000 0.00000 -0.00000 -0.00000 3.13387 D14 0.00507 0.00000 0.00000 0.00000 0.00000 0.00507 D15 -3.13652 -0.00000 0.00000 -0.00000 -0.00000 -3.13652 D16 -0.00435 -0.00000 0.00000 -0.00001 -0.00001 -0.00436 D17 3.12830 0.00000 0.00000 0.00000 0.00000 3.12830 D18 -3.13763 -0.00000 0.00000 -0.00000 -0.00000 -3.13763 D19 -0.00498 0.00000 0.00000 0.00001 0.00001 -0.00497 D20 -0.85681 0.00000 0.00000 0.00002 0.00002 -0.85679 D21 -3.00679 0.00000 0.00000 0.00002 0.00002 -3.00676 D22 1.19812 0.00000 0.00000 0.00002 0.00002 1.19814 D23 2.27572 0.00000 0.00000 0.00002 0.00002 2.27573 D24 0.12575 0.00000 0.00000 0.00002 0.00002 0.12576 D25 -1.95254 -0.00000 0.00000 0.00002 0.00002 -1.95252 D26 -0.00618 -0.00000 0.00000 0.00000 0.00000 -0.00618 D27 -3.13644 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D28 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D29 -3.13754 0.00000 0.00000 -0.00000 -0.00000 -3.13754 D30 1.19229 0.00000 0.00000 -0.00000 -0.00000 1.19229 D31 -1.31898 -0.00000 0.00000 -0.00000 -0.00000 -1.31899 D32 -2.62186 0.00000 0.00000 0.00000 0.00000 -2.62186 D33 -2.98396 -0.00000 0.00000 -0.00000 -0.00000 -2.98396 D34 0.78795 -0.00000 0.00000 -0.00000 -0.00000 0.78794 D35 -0.51493 0.00000 0.00000 -0.00000 -0.00000 -0.51493 D36 -0.87997 -0.00000 0.00000 -0.00000 -0.00000 -0.87998 D37 2.89194 -0.00000 0.00000 -0.00001 -0.00001 2.89193 D38 1.58906 0.00000 0.00000 -0.00000 -0.00000 1.58906 D39 -0.04480 0.00000 0.00000 0.00000 0.00000 -0.04480 D40 -2.56289 0.00000 0.00000 0.00001 0.00001 -2.56288 D41 2.45533 0.00000 0.00000 0.00000 0.00000 2.45534 D42 -0.06276 0.00000 0.00000 0.00001 0.00001 -0.06275 D43 0.07344 -0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66201 -0.00000 0.00000 -0.00000 -0.00000 2.66200 D45 -2.38776 -0.00000 0.00000 -0.00000 -0.00000 -2.38777 D46 0.20081 -0.00000 0.00000 -0.00001 -0.00001 0.20080 D47 -2.88887 -0.00000 0.00000 0.00000 0.00000 -2.88887 D48 0.26727 -0.00000 0.00000 0.00001 0.00001 0.26728 D49 -0.30135 -0.00000 0.00000 -0.00000 -0.00000 -0.30135 D50 2.85479 -0.00000 0.00000 0.00000 0.00000 2.85479 D51 2.27230 0.00000 0.00000 0.00001 0.00001 2.27230 D52 -0.85474 0.00000 0.00000 0.00001 0.00001 -0.85474 D53 0.09959 -0.00000 0.00000 0.00000 0.00000 0.09959 D54 3.08419 -0.00000 0.00000 -0.00000 -0.00000 3.08418 D55 -2.44747 0.00000 0.00000 0.00001 0.00001 -2.44746 D56 0.53713 -0.00000 0.00000 0.00000 0.00000 0.53713 D57 1.27250 0.00000 0.00000 0.00000 0.00000 1.27250 D58 -2.02609 0.00000 0.00000 -0.00000 -0.00000 -2.02610 D59 -0.19294 -0.00000 0.00000 -0.00000 -0.00000 -0.19294 D60 -2.54970 -0.00000 0.00000 -0.00000 -0.00000 -2.54971 D61 2.32719 -0.00000 0.00000 0.00000 0.00000 2.32719 D62 -0.02958 -0.00000 0.00000 0.00000 0.00000 -0.02958 D63 3.13768 -0.00000 0.00000 0.00000 0.00000 3.13768 D64 -0.20526 -0.00000 0.00000 -0.00000 -0.00000 -0.20526 D65 -0.01857 -0.00000 0.00000 -0.00000 -0.00000 -0.01857 D66 2.92167 -0.00000 0.00000 -0.00000 -0.00000 2.92167 D67 -2.82308 -0.00000 0.00000 -0.00000 -0.00000 -2.82308 D68 0.53505 -0.00000 0.00000 -0.00000 -0.00000 0.53505 D69 0.51554 -0.00000 0.00000 -0.00000 -0.00000 0.51554 D70 -2.40952 -0.00000 0.00000 -0.00000 -0.00000 -2.40952 D71 -0.28159 0.00000 0.00000 0.00000 0.00000 -0.28159 D72 2.62696 0.00000 0.00000 0.00000 0.00000 2.62697 D73 2.72278 -0.00000 0.00000 -0.00001 -0.00001 2.72278 D74 -0.25484 -0.00000 0.00000 -0.00000 -0.00000 -0.25484 D75 -0.14204 -0.00000 0.00000 0.00002 0.00002 -0.14203 D76 2.98684 0.00000 0.00000 0.00002 0.00002 2.98686 D77 1.17456 0.00000 0.00000 0.00002 0.00002 1.17457 D78 -1.97974 0.00000 0.00000 0.00002 0.00002 -1.97973 D79 -2.75469 -0.00000 0.00000 0.00002 0.00002 -2.75467 D80 0.37420 0.00000 0.00000 0.00002 0.00002 0.37421 D81 0.01156 -0.00000 0.00000 -0.00001 -0.00001 0.01156 D82 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D83 -3.12482 -0.00000 0.00000 -0.00001 -0.00001 -3.12483 D84 0.00851 -0.00000 0.00000 -0.00001 -0.00001 0.00850 D85 -3.00766 -0.00000 0.00000 -0.00009 -0.00009 -3.00776 D86 0.13464 -0.00000 0.00000 -0.00009 -0.00009 0.13455 D87 0.14254 -0.00000 0.00000 -0.00010 -0.00010 0.14244 D88 -2.99834 -0.00000 0.00000 -0.00009 -0.00009 -2.99844 D89 -3.13342 0.00000 0.00000 -0.00000 -0.00000 -3.13342 D90 0.01830 -0.00000 0.00000 -0.00001 -0.00001 0.01829 D91 0.00747 0.00000 0.00000 -0.00000 -0.00000 0.00747 D92 -3.12400 -0.00000 0.00000 -0.00001 -0.00001 -3.12401 D93 3.13492 -0.00000 0.00000 0.00000 0.00000 3.13493 D94 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D95 -0.00598 0.00000 0.00000 0.00000 0.00000 -0.00597 D96 3.13687 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D99 3.12776 0.00000 0.00000 0.00001 0.00001 3.12777 D100 -0.00893 0.00000 0.00000 0.00001 0.00001 -0.00893 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13537 0.00000 0.00000 0.00000 0.00000 3.13537 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 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 0.000051 0.000004 NO Predicted change in Energy=-3.612355D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584624 5.330258 7.265211 2 9 0 -1.125411 7.963685 3.821204 3 9 0 3.877726 9.621048 3.833792 4 8 0 3.100378 5.639144 4.899510 5 1 0 3.273666 5.388921 3.970147 6 7 0 5.295562 7.402825 0.961023 7 7 0 4.412864 6.002096 2.487232 8 7 0 4.967167 7.072489 3.096493 9 7 0 2.037911 7.548860 8.475190 10 7 0 -0.336803 9.378608 15.477744 11 6 0 4.632022 6.248132 1.207808 12 6 0 5.484382 7.896134 2.171189 13 6 0 4.926704 7.188446 4.545417 14 6 0 3.519858 6.944318 5.056013 15 6 0 2.407641 8.020051 4.911259 16 6 0 1.048160 7.531991 4.566380 17 6 0 0.103988 8.391360 4.139975 18 6 0 0.340290 9.823175 4.264327 19 6 0 1.629403 10.191013 4.202187 20 6 0 2.656473 9.360467 4.347692 21 6 0 3.044771 7.597284 6.287412 22 6 0 2.261842 6.935266 7.351264 23 6 0 0.958170 5.544109 8.847038 24 6 0 1.299526 6.773127 9.341385 25 6 0 0.947518 7.316332 10.666805 26 6 0 0.338427 6.517497 11.643114 27 6 0 0.004404 7.043550 12.880768 28 6 0 0.282818 8.386617 13.160065 29 6 0 0.896314 9.193160 12.195954 30 6 0 1.224932 8.657238 10.959772 31 6 0 -0.060415 8.936573 14.444091 32 1 0 4.301016 5.570796 0.434177 33 1 0 5.970561 8.826970 2.424555 34 1 0 0.817714 6.479363 4.673703 35 1 0 -0.478023 10.458593 4.597175 36 1 0 3.667902 8.390604 6.688353 37 1 0 0.377295 4.763380 9.315541 38 1 0 0.129741 5.472114 11.442460 39 1 0 -0.466023 6.422470 13.634630 40 1 0 1.110222 10.232252 12.419966 41 1 0 1.700112 9.271592 10.204303 42 1 0 5.298543 8.173770 4.816167 43 1 0 5.571028 6.420320 4.982506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112770 0.000000 3 F 5.953472 5.270521 0.000000 4 O 2.826563 4.942016 4.194709 0.000000 5 H 3.703208 5.099360 4.277193 0.977935 0.000000 6 N 7.603248 7.051531 3.896611 4.841600 4.147132 7 N 5.592798 6.024932 3.898258 2.770097 1.967941 8 N 5.644038 6.199915 2.868039 2.964835 2.542757 9 N 2.567434 5.642541 5.405688 4.190625 5.146634 10 N 9.355572 11.768553 12.385582 11.734430 12.703459 11 C 6.842606 6.551412 4.340659 4.042952 3.195918 12 C 6.909478 6.812964 2.884601 4.268631 3.796002 13 C 4.692509 6.144394 2.743049 2.420989 2.510331 14 C 3.351249 4.913490 2.964251 1.379831 1.912844 15 C 3.667892 3.697818 2.425959 2.479665 2.925497 16 C 3.524076 2.337960 3.592671 2.811662 3.146604 17 C 4.618412 1.340128 3.980826 4.138832 4.369249 18 C 5.544365 2.408805 3.569267 5.052490 5.324833 19 C 5.745525 3.563024 2.348516 4.834205 5.081095 20 C 5.089534 4.065813 1.350353 3.788112 4.036910 21 C 2.868367 4.858688 3.287809 2.400765 3.209201 22 C 1.744156 4.999245 4.711382 2.897270 3.853171 23 C 1.714746 5.954382 7.090689 4.492334 5.400895 24 C 2.544337 6.145742 6.715009 4.925366 5.887567 25 C 3.990143 7.181807 7.783823 6.380396 7.346503 26 C 4.704102 8.088050 9.118343 7.340032 8.292390 27 C 6.080046 9.175992 10.173195 8.675131 9.634575 28 C 6.766486 9.453904 10.071074 9.150083 10.118594 29 C 6.301429 8.702609 8.888063 8.409936 9.369522 30 C 4.984773 7.547468 7.664583 7.025166 7.983361 31 C 8.200487 10.720376 11.338250 10.581241 11.550127 32 H 7.355247 6.829640 5.304818 4.624435 3.686680 33 H 7.409142 7.283454 2.645084 4.952331 4.634898 34 H 2.936751 2.589537 4.465345 2.442849 2.777725 35 H 6.137814 2.691804 4.500753 6.010279 6.337973 36 H 3.746802 5.601665 3.115532 3.330551 4.068681 37 H 2.445986 6.533591 8.117853 5.261509 6.111751 38 H 4.425632 8.115841 9.442080 7.187683 8.107197 39 H 6.779940 9.955575 11.187291 9.467583 10.414208 40 H 7.129243 9.169687 9.041849 9.034081 9.976863 41 H 4.917897 7.101982 6.741478 6.579988 7.511052 42 H 5.279826 6.503943 2.253531 3.356069 3.545597 43 H 4.721270 6.969426 3.798879 2.592535 2.714135 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624841 6.143114 0.000000 10 N 15.695938 14.237752 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431143 12 C 1.320421 2.198957 1.342420 7.192996 14.599600 13 C 3.609695 2.430552 1.454119 4.890618 12.329521 14 C 4.486903 2.878172 2.439436 3.775237 11.375943 15 C 4.932081 3.737508 3.277563 3.613908 11.001285 16 C 5.572765 4.240833 4.210739 4.032206 11.152846 17 C 6.167282 5.196783 5.145753 4.821198 11.389204 18 C 6.428424 5.860424 5.508003 5.077972 11.242634 19 C 5.632038 5.313732 4.699831 5.040477 11.474501 20 C 4.718758 4.221951 3.484199 4.549811 11.525541 21 C 5.785697 4.342542 3.762044 2.408835 9.953410 22 C 7.089235 5.399677 5.043876 1.299943 8.874827 23 C 9.190051 7.252020 7.174731 2.307193 7.768307 24 C 9.305659 7.567481 7.248439 1.377413 6.864475 25 C 10.635562 8.980048 8.574769 2.458903 5.389582 26 C 11.809490 10.034781 9.735397 3.740013 4.831799 27 C 13.046293 11.337757 10.970957 4.878484 3.509017 28 C 13.225433 11.689849 11.177903 5.072498 2.596077 29 C 12.197638 10.807789 10.191628 4.225050 3.510714 30 C 10.868237 9.433802 8.851378 2.839469 4.834404 31 C 14.588763 13.099155 12.550672 6.477383 1.157680 32 H 2.150120 2.100849 3.128380 8.584420 16.196225 33 H 2.150754 3.226493 2.129907 7.328675 14.507684 34 H 5.889643 4.234802 4.478543 4.133281 11.245703 35 H 7.476202 6.944998 6.585426 5.462186 10.934949 36 H 6.035503 4.889719 4.040665 2.560896 9.709130 37 H 10.047587 8.027829 8.066936 3.350036 7.731948 38 H 11.843728 9.940932 9.778397 4.093737 5.635767 39 H 13.956263 12.175579 11.874106 5.844507 3.486047 40 H 12.523183 11.289857 10.572950 4.860294 3.488925 41 H 10.092461 8.809189 8.125925 2.464090 5.654172 42 H 3.931476 3.305228 2.068794 4.940717 12.119323 43 H 4.148919 2.782561 2.084950 5.094641 12.401772 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617667 1.516418 0.000000 15 C 4.669381 4.121853 2.677888 1.554085 0.000000 16 C 5.076649 5.054661 3.893786 2.587352 1.485036 17 C 5.804664 5.750652 4.986980 3.821154 2.457553 18 C 6.367277 5.878469 5.296792 4.361679 2.818461 19 C 5.790366 4.924660 4.472741 3.852774 2.412781 20 C 4.842344 3.857266 3.148129 2.661753 1.475208 21 C 5.490169 4.794194 2.596799 1.472554 1.574313 22 C 6.620571 6.175857 3.877934 2.617416 2.674256 23 C 8.505920 8.401522 6.079232 4.784841 4.870484 24 C 8.805465 8.377701 6.027456 4.829450 4.733789 25 C 10.207314 9.648564 7.302169 6.183552 5.979423 26 C 11.287299 10.867329 8.478193 7.327590 7.201193 27 C 12.581953 12.060354 9.681329 8.578756 8.381061 28 C 12.897486 12.167671 9.859688 8.845016 8.525963 29 C 11.973640 11.100836 8.876579 7.932152 7.531738 30 C 10.607208 9.795988 7.550127 6.561642 6.195911 31 C 14.298457 13.507457 11.221010 10.243214 9.889702 32 H 1.080210 3.134448 4.462126 4.884479 5.443159 33 H 3.150011 1.080287 2.876187 4.058928 4.419186 34 H 5.158958 5.481570 4.171697 2.768380 2.226661 35 H 7.438303 6.928338 6.317248 5.342632 3.791068 36 H 5.962893 4.893758 2.760786 2.185908 2.209894 37 H 9.275911 9.324068 7.023686 5.725013 5.841739 38 H 11.208071 10.977455 8.574722 7.378820 7.371391 39 H 13.433032 12.999595 10.596321 9.473766 9.322415 40 H 12.409222 11.385436 9.264924 8.416927 7.934596 41 H 9.933495 8.985738 6.839107 5.935703 5.484821 42 H 4.143982 2.665995 1.087397 2.175500 2.896547 43 H 3.893549 3.176325 1.093718 2.118319 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726962 4.044958 3.616471 2.649925 22 C 3.095914 4.133875 4.643443 4.573462 3.880564 23 C 4.720572 5.567127 6.300271 6.604462 6.139457 24 C 4.841459 5.576975 5.999954 6.180787 5.785551 25 C 6.105065 6.668338 6.902515 7.107746 6.857857 26 C 7.184224 7.737145 8.085419 8.398139 8.165721 27 C 8.393870 8.844658 9.059922 9.373629 9.231195 28 C 8.669922 9.021863 9.011168 9.236488 9.178264 29 C 7.809797 8.134461 7.976013 8.089094 8.044959 30 C 6.494066 6.916418 6.853538 6.941255 6.801723 31 C 10.038474 10.319840 10.226154 10.455894 10.464150 32 H 5.612705 6.269255 6.959894 6.533132 5.690494 33 H 5.522175 6.127731 6.006425 4.885308 3.868624 34 H 1.082889 2.109502 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160755 3.330644 36 H 3.478941 4.381291 4.359033 3.684830 2.728061 37 H 5.538032 6.326406 7.149662 7.561307 7.141946 38 H 7.236509 7.864410 8.396527 8.771463 8.475813 39 H 9.260505 9.713388 10.000876 10.371293 10.228833 40 H 8.305063 8.541641 8.202109 8.234267 8.265138 41 H 5.936112 6.332337 6.118552 6.072539 5.934848 42 H 4.305813 5.242898 5.254459 4.231883 2.933982 43 H 4.676035 5.872255 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477508 0.000000 23 C 3.888588 2.423266 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540165 1.475032 0.000000 26 C 6.097030 4.721655 3.024831 2.507392 1.400824 27 C 7.281676 5.973539 4.407831 3.778585 2.421881 28 C 7.448811 6.305959 5.209429 4.268414 2.793507 29 C 6.486414 5.516681 4.953245 3.764001 2.421446 30 C 5.125063 4.130581 3.771787 2.484877 1.400292 31 C 8.829909 7.726985 6.623694 5.706799 4.231902 32 H 6.320218 7.339353 9.052710 9.475911 10.908690 33 H 4.999403 6.450241 8.783480 8.595311 9.769732 34 H 2.968768 3.076148 4.279153 4.701669 6.052656 35 H 4.842940 5.244588 6.654032 6.264972 6.981861 36 H 1.085542 2.129428 4.483871 3.906919 4.937877 37 H 4.931127 3.482383 1.080023 2.211394 2.944254 38 H 6.291921 4.839892 2.725380 2.734145 2.161374 39 H 8.227240 6.869126 5.071576 4.655328 3.406622 40 H 6.949371 6.155330 5.896408 4.634549 3.406264 41 H 4.466929 3.730119 4.035687 2.673466 2.145541 42 H 2.752523 4.145137 6.480885 6.199317 7.341429 43 H 3.077336 4.102060 6.081185 6.113103 7.381798 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438396 2.456682 3.724329 32 H 11.926383 13.249434 13.639024 12.769217 11.391952 33 H 11.047009 12.169963 12.157117 11.016456 9.767278 34 H 6.985976 8.266541 8.714474 7.997195 6.665105 35 H 8.114437 8.972913 8.842796 7.825060 6.828439 36 H 6.256483 7.319958 7.303551 6.217674 4.927902 37 H 2.914795 4.248420 5.283667 5.309342 4.310930 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599604 9.713037 9.737732 8.653325 7.387281 43 H 8.470729 9.682885 9.934986 9.031912 7.721403 31 32 33 34 35 31 C 0.000000 32 H 15.054176 0.000000 33 H 13.448194 4.165531 0.000000 34 H 10.112837 5.561696 6.092762 0.000000 35 H 9.972598 8.003769 6.997621 4.185578 0.000000 36 H 8.622639 6.889620 4.865452 3.979350 5.083139 37 H 6.626398 9.743004 9.761305 4.968423 7.445133 38 H 4.587856 11.772492 11.255792 6.877785 8.490718 39 H 2.672164 14.060653 13.148270 9.052593 9.897780 40 H 2.673248 13.250263 11.202944 8.612452 7.985601 41 H 4.602988 10.766427 8.885882 6.258011 6.131324 42 H 11.045235 5.193493 2.568674 4.792613 6.215874 43 H 11.294524 4.798116 3.534785 4.763700 7.283348 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605884 2.255521 0.000000 39 H 8.319474 4.703009 2.462462 0.000000 40 H 6.541008 6.331130 4.957396 4.298186 0.000000 41 H 4.124347 4.781602 4.293615 4.957498 2.485961 42 H 2.492205 7.489580 8.827413 10.680007 8.921723 43 H 3.227045 6.963872 8.499277 10.550130 9.473407 41 42 43 41 H 0.000000 42 H 6.571600 0.000000 43 H 7.097951 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7048678340 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000084 -0.000060 0.000040 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1937 29. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1946. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1794 1303. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 Conv=0.93D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001682 -0.000000547 -0.000000068 2 9 -0.000000682 -0.000002062 0.000000400 3 9 -0.000001850 0.000001360 0.000000008 4 8 0.000001075 0.000000717 -0.000000306 5 1 0.000001077 0.000000913 -0.000000208 6 7 -0.000001025 0.000002867 -0.000000576 7 7 0.000000737 0.000001922 -0.000000441 8 7 -0.000000355 0.000002441 -0.000000282 9 7 0.000000306 -0.000000276 -0.000000002 10 7 -0.000000218 -0.000002322 0.000000336 11 6 0.000000414 0.000001716 -0.000000292 12 6 -0.000000268 0.000002015 -0.000000116 13 6 -0.000000167 0.000002006 -0.000000388 14 6 0.000000244 0.000001347 -0.000000267 15 6 -0.000000406 -0.000000014 -0.000000035 16 6 -0.000000445 -0.000000495 0.000000101 17 6 -0.000000769 -0.000001176 0.000000320 18 6 -0.000001748 -0.000001188 0.000000366 19 6 -0.000002008 0.000000005 0.000000145 20 6 -0.000001407 0.000000603 0.000000048 21 6 -0.000000171 0.000000513 0.000000136 22 6 0.000000368 0.000000150 -0.000000043 23 6 0.000001564 -0.000000747 -0.000000244 24 6 0.000000878 -0.000000749 0.000000134 25 6 0.000000637 -0.000000973 0.000000191 26 6 0.000001354 -0.000001488 -0.000000056 27 6 0.000001064 -0.000001615 0.000000358 28 6 0.000000185 -0.000001925 0.000000077 29 6 -0.000000520 -0.000001168 0.000000376 30 6 -0.000000315 -0.000001149 0.000000094 31 6 -0.000000039 -0.000001832 0.000000594 32 1 0.000000597 0.000001891 -0.000000480 33 1 -0.000001393 0.000002891 -0.000000347 34 1 0.000000522 -0.000000793 0.000000056 35 1 -0.000002179 -0.000001582 0.000000559 36 1 -0.000000538 0.000001100 -0.000000126 37 1 0.000002115 -0.000001393 0.000000049 38 1 0.000001983 -0.000001749 0.000000092 39 1 0.000001573 -0.000002238 0.000000240 40 1 -0.000001149 -0.000001089 0.000000303 41 1 -0.000000726 -0.000000507 0.000000109 42 1 -0.000000640 0.000002266 -0.000000305 43 1 0.000000640 0.000002354 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002891 RMS 0.000001099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000066 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= 1.86D-11 DEPred=-3.61D-11 R=-5.16D-01 Trust test=-5.16D-01 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-5.62668276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56211 0.43789 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 -0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 -0.00000 -0.00000 0.00000 -0.00000 2.60293 R15 2.18770 -0.00000 -0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04145 0.00000 -0.00000 0.00000 0.00000 2.04145 R18 2.86562 -0.00000 -0.00000 -0.00000 -0.00000 2.86561 R19 2.05488 0.00000 -0.00000 0.00000 0.00000 2.05488 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.93680 -0.00000 -0.00000 -0.00000 -0.00000 2.93679 R22 2.78272 0.00000 0.00000 0.00000 0.00000 2.78272 R23 2.80631 0.00000 0.00000 0.00000 0.00000 2.80631 R24 2.78774 0.00000 0.00000 0.00000 0.00000 2.78774 R25 2.97502 0.00000 0.00000 -0.00000 0.00000 2.97502 R26 2.54363 -0.00000 -0.00000 -0.00000 -0.00000 2.54363 R27 2.04636 0.00000 0.00000 -0.00000 0.00000 2.04636 R28 2.75239 0.00000 -0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 0.00000 0.00000 0.00000 0.00000 2.53602 R30 2.05640 0.00000 0.00000 -0.00000 0.00000 2.05640 R31 2.51117 -0.00000 0.00000 0.00000 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-0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.967132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584608 5.330262 7.265205 2 9 0 -1.125408 7.963705 3.821202 3 9 0 3.877737 9.621047 3.833800 4 8 0 3.100370 5.639143 4.899508 5 1 0 3.273657 5.388919 3.970145 6 7 0 5.295562 7.402823 0.961024 7 7 0 4.412865 6.002090 2.487231 8 7 0 4.967166 7.072482 3.096494 9 7 0 2.037912 7.548858 8.475190 10 7 0 -0.336803 9.378606 15.477745 11 6 0 4.632023 6.248128 1.207807 12 6 0 5.484384 7.896128 2.171192 13 6 0 4.926704 7.188437 4.545418 14 6 0 3.519856 6.944314 5.056013 15 6 0 2.407644 8.020051 4.911258 16 6 0 1.048161 7.531998 4.566377 17 6 0 0.103993 8.391373 4.139975 18 6 0 0.340301 9.823187 4.264333 19 6 0 1.629416 10.191020 4.202194 20 6 0 2.656482 9.360468 4.347696 21 6 0 3.044771 7.597280 6.287412 22 6 0 2.261838 6.935265 7.351263 23 6 0 0.958154 5.544115 8.847032 24 6 0 1.299522 6.773128 9.341383 25 6 0 0.947516 7.316332 10.666804 26 6 0 0.338464 6.517485 11.643127 27 6 0 0.004440 7.043539 12.880782 28 6 0 0.282818 8.386616 13.160064 29 6 0 0.896277 9.193170 12.195939 30 6 0 1.224895 8.657248 10.959757 31 6 0 -0.060414 8.936571 14.444091 32 1 0 4.301018 5.570795 0.434175 33 1 0 5.970562 8.826964 2.424560 34 1 0 0.817711 6.479371 4.673694 35 1 0 -0.478008 10.458607 4.597185 36 1 0 3.667903 8.390598 6.688354 37 1 0 0.377269 4.763391 9.315532 38 1 0 0.129810 5.472094 11.442485 39 1 0 -0.465955 6.422449 13.634656 40 1 0 1.110157 10.232270 12.419941 41 1 0 1.700047 9.271610 10.204277 42 1 0 5.298548 8.173757 4.816171 43 1 0 5.571024 6.420306 4.982505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112765 0.000000 3 F 5.953471 5.270522 0.000000 4 O 2.826564 4.942017 4.194710 0.000000 5 H 3.703207 5.099361 4.277196 0.977934 0.000000 6 N 7.603248 7.051529 3.896613 4.841600 4.147133 7 N 5.592801 6.024938 3.898264 2.770100 1.967945 8 N 5.644039 6.199915 2.868041 2.964835 2.542759 9 N 2.567434 5.642543 5.405685 4.190625 5.146633 10 N 9.355571 11.768552 12.385579 11.734429 12.703459 11 C 6.842608 6.551416 4.340665 4.042954 3.195921 12 C 6.909478 6.812962 2.884602 4.268631 3.796003 13 C 4.692511 6.144395 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964250 1.379832 1.912845 15 C 3.667890 3.697818 2.425959 2.479664 2.925496 16 C 3.524073 2.337960 3.592672 2.811662 3.146603 17 C 4.618407 1.340128 3.980826 4.138833 4.369250 18 C 5.544358 2.408805 3.569267 5.052490 5.324833 19 C 5.745521 3.563024 2.348516 4.834205 5.081097 20 C 5.089532 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858688 3.287807 2.400765 3.209201 22 C 1.744156 4.999245 4.711380 2.897270 3.853170 23 C 1.714746 5.954378 7.090686 4.492334 5.400895 24 C 2.544337 6.145743 6.715006 4.925366 5.887567 25 C 3.990143 7.181809 7.783820 6.380396 7.346502 26 C 4.704102 8.088077 9.118341 7.340028 8.292387 27 C 6.080046 9.176015 10.173193 8.675128 9.634573 28 C 6.766485 9.453904 10.071070 9.150082 10.118593 29 C 6.301428 8.702587 8.888057 8.409937 9.369523 30 C 4.984772 7.547443 7.664577 7.025168 7.983363 31 C 8.200486 10.720376 11.338246 10.581241 11.550126 32 H 7.355251 6.829647 5.304825 4.624438 3.686684 33 H 7.409140 7.283448 2.645079 4.952330 4.634898 34 H 2.936752 2.589537 4.465345 2.442849 2.777722 35 H 6.137804 2.691805 4.500753 6.010277 6.337973 36 H 3.746803 5.601663 3.115528 3.330551 4.068681 37 H 2.445987 6.533583 8.117850 5.261510 6.111752 38 H 4.425633 8.115889 9.442079 7.187676 8.107192 39 H 6.779940 9.955612 11.187290 9.467579 10.414204 40 H 7.129242 9.169648 9.041842 9.034084 9.976865 41 H 4.917896 7.101933 6.741470 6.579992 7.511054 42 H 5.279828 6.503944 2.253531 3.356069 3.545598 43 H 4.721273 6.969427 3.798880 2.592534 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624844 6.143113 0.000000 10 N 15.695937 14.237754 13.665491 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192994 14.599599 13 C 3.609695 2.430552 1.454119 4.890617 12.329522 14 C 4.486902 2.878175 2.439436 3.775236 11.375944 15 C 4.932077 3.737510 3.277561 3.613909 11.001286 16 C 5.572761 4.240837 4.210738 4.032210 11.152849 17 C 6.167280 5.196789 5.145753 4.821199 11.389203 18 C 6.428423 5.860430 5.508004 5.077969 11.242629 19 C 5.632038 5.313739 4.699833 5.040475 11.474497 20 C 4.718757 4.221956 3.484200 4.549810 11.525539 21 C 5.785696 4.342544 3.762044 2.408835 9.953410 22 C 7.089235 5.399680 5.043876 1.299943 8.874827 23 C 9.190050 7.252023 7.174732 2.307193 7.768306 24 C 9.305658 7.567483 7.248439 1.377413 6.864474 25 C 10.635561 8.980050 8.574768 2.458903 5.389582 26 C 11.809486 10.034780 9.735391 3.740010 4.831799 27 C 13.046290 11.337757 10.970951 4.878483 3.509017 28 C 13.225431 11.689851 11.177903 5.072498 2.596077 29 C 12.197638 10.807794 10.191632 4.225052 3.510715 30 C 10.868237 9.433807 8.851383 2.839471 4.834405 31 C 14.588762 13.099157 12.550672 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196228 33 H 2.150754 3.226493 2.129907 7.328671 14.507680 34 H 5.889638 4.234802 4.478540 4.133287 11.245709 35 H 7.476202 6.945005 6.585426 5.462180 10.934940 36 H 6.035502 4.889721 4.040665 2.560895 9.709131 37 H 10.047587 8.027833 8.066938 3.350035 7.731945 38 H 11.843721 9.940927 9.778386 4.093732 5.635768 39 H 13.956259 12.175577 11.874098 5.844504 3.486046 40 H 12.523185 11.289864 10.572958 4.860297 3.488925 41 H 10.092464 8.809196 8.125934 2.464096 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119323 43 H 4.148919 2.782558 2.084950 5.094640 12.401774 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617666 1.516418 0.000000 15 C 4.669381 4.121850 2.677888 1.554084 0.000000 16 C 5.076650 5.054658 3.893786 2.587352 1.485036 17 C 5.804668 5.750650 4.986981 3.821155 2.457553 18 C 6.367282 5.878468 5.296792 4.361677 2.818460 19 C 5.790371 4.924660 4.472742 3.852774 2.412782 20 C 4.842348 3.857265 3.148130 2.661752 1.475209 21 C 5.490170 4.794193 2.596800 1.472554 1.574314 22 C 6.620573 6.175856 3.877935 2.617416 2.674256 23 C 8.505922 8.401522 6.079233 4.784841 4.870483 24 C 8.805467 8.377699 6.027455 4.829450 4.733789 25 C 10.207315 9.648563 7.302169 6.183552 5.979424 26 C 11.287299 10.867323 8.478184 7.327586 7.201200 27 C 12.581953 12.060349 9.681321 8.578754 8.381067 28 C 12.897487 12.167669 9.859688 8.845016 8.525964 29 C 11.973643 11.100838 8.876586 7.932155 7.531734 30 C 10.607210 9.795990 7.550136 6.561645 6.195907 31 C 14.298459 13.507456 11.221010 10.243215 9.889703 32 H 1.080210 3.134448 4.462126 4.884481 5.443160 33 H 3.150011 1.080287 2.876186 4.058925 4.419181 34 H 5.158956 5.481565 4.171697 2.768380 2.226661 35 H 7.438309 6.928338 6.317247 5.342630 3.791067 36 H 5.962894 4.893757 2.760788 2.185908 2.209893 37 H 9.275914 9.324069 7.023688 5.725014 5.841737 38 H 11.208068 10.977444 8.574705 7.378813 7.371401 39 H 13.433032 12.999587 10.596309 9.473761 9.322423 40 H 12.409226 11.385442 9.264938 8.416932 7.934589 41 H 9.933499 8.985745 6.839124 5.935709 5.484810 42 H 4.143983 2.665994 1.087397 2.175500 2.896548 43 H 3.893548 3.176325 1.093718 2.118319 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726961 4.044955 3.616469 2.649924 22 C 3.095915 4.133873 4.643439 4.573460 3.880563 23 C 4.720571 5.567123 6.300264 6.604457 6.139454 24 C 4.841462 5.576975 5.999949 6.180784 5.785549 25 C 6.105068 6.668339 6.902511 7.107743 6.857856 26 C 7.184240 7.737165 8.085435 8.398149 8.165725 27 C 8.393884 8.844675 9.059936 9.373638 9.231199 28 C 8.669924 9.021863 9.011163 9.236485 9.178262 29 C 7.809788 8.134442 7.975989 8.089077 8.044951 30 C 6.494054 6.916396 6.853511 6.941236 6.801714 31 C 10.038477 10.319839 10.226149 10.455890 10.464149 32 H 5.612708 6.269261 6.959901 6.533139 5.690499 33 H 5.522168 6.127725 6.006418 4.885302 3.868618 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381289 4.359027 3.684826 2.728058 37 H 5.538029 6.326399 7.149651 7.561300 7.141941 38 H 7.236536 7.864446 8.396558 8.771483 8.475822 39 H 9.260526 9.713417 10.000900 10.371309 10.228841 40 H 8.305046 8.541610 8.202070 8.234240 8.265125 41 H 5.936087 6.332295 6.118502 6.072504 5.934829 42 H 4.305814 5.242899 5.254460 4.231884 2.933984 43 H 4.676036 5.872256 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097027 4.721653 3.024833 2.507391 1.400824 27 C 7.281673 5.973537 4.407832 3.778585 2.421881 28 C 7.448811 6.305958 5.209428 4.268414 2.793506 29 C 6.486415 5.516682 4.953243 3.764001 2.421446 30 C 5.125065 4.130582 3.771785 2.484877 1.400292 31 C 8.829909 7.726985 6.623694 5.706798 4.231902 32 H 6.320221 7.339356 9.052713 9.475914 10.908693 33 H 4.999400 6.450237 8.783478 8.595307 9.769728 34 H 2.968771 3.076152 4.279156 4.701675 6.052662 35 H 4.842936 5.244581 6.654021 6.264964 6.981854 36 H 1.085542 2.129428 4.483871 3.906918 4.937876 37 H 4.931126 3.482383 1.080023 2.211393 2.944253 38 H 6.291915 4.839888 2.725384 2.734144 2.161374 39 H 8.227236 6.869124 5.071578 4.655328 3.406622 40 H 6.949375 6.155332 5.896404 4.634549 3.406264 41 H 4.466933 3.730121 4.035684 2.673466 2.145541 42 H 2.752524 4.145137 6.480886 6.199316 7.341428 43 H 3.077338 4.102062 6.081188 6.113103 7.381798 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249437 13.639027 12.769220 11.391954 33 H 11.046999 12.169954 12.157113 11.016457 9.767279 34 H 6.985995 8.266558 8.714480 7.997190 6.665098 35 H 8.114454 8.972927 8.842788 7.825027 6.828403 36 H 6.256476 7.319952 7.303551 6.217679 4.927908 37 H 2.914799 4.248421 5.283664 5.309337 4.310925 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599593 9.713029 9.737731 8.653333 7.387291 43 H 8.470715 9.682874 9.934987 9.031925 7.721417 31 32 33 34 35 31 C 0.000000 32 H 15.054179 0.000000 33 H 13.448190 4.165531 0.000000 34 H 10.112843 5.561696 6.092756 0.000000 35 H 9.972589 8.003778 6.997615 4.185577 0.000000 36 H 8.622639 6.889622 4.865449 3.979352 5.083132 37 H 6.626396 9.743009 9.761304 4.968424 7.445118 38 H 4.587857 11.772494 11.255777 6.877816 8.490753 39 H 2.672164 14.060656 13.148258 9.052617 9.897807 40 H 2.673248 13.250266 11.202949 8.612439 7.985550 41 H 4.602988 10.766429 8.885888 6.257992 6.131261 42 H 11.045235 5.193493 2.568673 4.792613 6.215874 43 H 11.294525 4.798114 3.534787 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605871 2.255532 0.000000 39 H 8.319466 4.703013 2.462463 0.000000 40 H 6.541018 6.331123 4.957396 4.298186 0.000000 41 H 4.124361 4.781595 4.293615 4.957498 2.485962 42 H 2.492206 7.489582 8.827394 10.679993 8.921738 43 H 3.227048 6.963877 8.499250 10.550110 9.473429 41 42 43 41 H 0.000000 42 H 6.571619 0.000000 43 H 7.097979 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049161493 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000031 0.000023 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2642 2482. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2371 1520. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001583 -0.000000436 -0.000000030 2 9 -0.000000542 -0.000001978 0.000000426 3 9 -0.000001677 0.000001384 -0.000000099 4 8 0.000001076 0.000000768 -0.000000272 5 1 0.000001143 0.000000957 -0.000000244 6 7 -0.000000554 0.000002531 -0.000000416 7 7 0.000000512 0.000001787 -0.000000463 8 7 -0.000000116 0.000002045 -0.000000327 9 7 0.000000216 -0.000000125 -0.000000086 10 7 -0.000000185 -0.000002289 0.000000339 11 6 0.000000238 0.000002030 -0.000000215 12 6 -0.000000713 0.000002608 -0.000000461 13 6 -0.000000007 0.000002036 -0.000000329 14 6 0.000000166 0.000000912 -0.000000165 15 6 -0.000000451 0.000000354 0.000000083 16 6 -0.000000286 -0.000000591 0.000000097 17 6 -0.000000925 -0.000001167 0.000000280 18 6 -0.000001820 -0.000001043 0.000000371 19 6 -0.000002156 -0.000000119 0.000000228 20 6 -0.000001486 0.000000456 0.000000092 21 6 -0.000000039 0.000000646 -0.000000139 22 6 0.000000450 0.000000067 -0.000000004 23 6 0.000001593 -0.000001000 -0.000000040 24 6 0.000000834 -0.000000791 -0.000000011 25 6 0.000000599 -0.000001084 0.000000154 26 6 0.000001217 -0.000001576 0.000000124 27 6 0.000000976 -0.000002053 0.000000119 28 6 0.000000227 -0.000001746 0.000000150 29 6 -0.000000329 -0.000001104 0.000000145 30 6 -0.000000182 -0.000000894 0.000000145 31 6 -0.000000146 -0.000001836 0.000000748 32 1 0.000000596 0.000001880 -0.000000388 33 1 -0.000001321 0.000002888 -0.000000336 34 1 0.000000491 -0.000000765 0.000000086 35 1 -0.000002158 -0.000001643 0.000000469 36 1 -0.000000568 0.000001005 -0.000000120 37 1 0.000002199 -0.000001344 0.000000017 38 1 0.000001902 -0.000001632 0.000000074 39 1 0.000001490 -0.000002205 0.000000247 40 1 -0.000001084 -0.000001064 0.000000354 41 1 -0.000000693 -0.000000558 0.000000190 42 1 -0.000000631 0.000002270 -0.000000315 43 1 0.000000562 0.000002418 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002888 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 0.000000368 RMS 0.000000070 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= -3.32D-11 DEPred=-1.97D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.21733467D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31506 0.68494 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 -0.00000 0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 0.00000 -0.00000 2.60750 R7 2.55952 0.00000 -0.00000 0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 -0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 0.00000 2.18770 R16 2.04130 -0.00000 -0.00000 0.00000 -0.00000 2.04130 R17 2.04145 0.00000 -0.00000 0.00000 0.00000 2.04145 R18 2.86561 0.00000 0.00000 -0.00000 0.00000 2.86561 R19 2.05488 0.00000 -0.00000 0.00000 0.00000 2.05488 R20 2.06683 -0.00000 -0.00000 0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 -0.00000 0.00000 2.93679 R22 2.78272 -0.00000 -0.00000 0.00000 -0.00000 2.78272 R23 2.80631 0.00000 -0.00000 0.00000 0.00000 2.80631 R24 2.78774 0.00000 -0.00000 0.00000 0.00000 2.78774 R25 2.97502 0.00000 -0.00000 0.00000 -0.00000 2.97502 R26 2.54363 -0.00000 0.00000 -0.00000 0.00000 2.54363 R27 2.04636 0.00000 -0.00000 0.00000 -0.00000 2.04636 R28 2.75239 -0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 0.00000 -0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 -0.00000 -0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 0.00000 -0.00000 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0.00000 -0.00131 D109 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 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 0.000016 0.000004 NO Predicted change in Energy=-3.380919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584621 5.330258 7.265209 2 9 0 -1.125411 7.963691 3.821210 3 9 0 3.877728 9.621048 3.833793 4 8 0 3.100377 5.639143 4.899509 5 1 0 3.273663 5.388920 3.970146 6 7 0 5.295560 7.402826 0.961022 7 7 0 4.412866 6.002094 2.487231 8 7 0 4.967167 7.072487 3.096493 9 7 0 2.037913 7.548859 8.475190 10 7 0 -0.336806 9.378610 15.477742 11 6 0 4.632023 6.248131 1.207807 12 6 0 5.484383 7.896133 2.171189 13 6 0 4.926705 7.188443 4.545416 14 6 0 3.519858 6.944316 5.056012 15 6 0 2.407643 8.020050 4.911259 16 6 0 1.048161 7.531992 4.566381 17 6 0 0.103989 8.391363 4.139980 18 6 0 0.340293 9.823178 4.264335 19 6 0 1.629407 10.191015 4.202193 20 6 0 2.656476 9.360467 4.347694 21 6 0 3.044773 7.597282 6.287412 22 6 0 2.261842 6.935265 7.351264 23 6 0 0.958165 5.544111 8.847035 24 6 0 1.299526 6.773127 9.341384 25 6 0 0.947518 7.316332 10.666804 26 6 0 0.338437 6.517494 11.643117 27 6 0 0.004413 7.043548 12.880771 28 6 0 0.282817 8.386618 13.160063 29 6 0 0.896303 9.193163 12.195948 30 6 0 1.224922 8.657241 10.959767 31 6 0 -0.060417 8.936574 14.444089 32 1 0 4.301017 5.570797 0.434175 33 1 0 5.970561 8.826969 2.424556 34 1 0 0.817714 6.479365 4.673701 35 1 0 -0.478018 10.458596 4.597187 36 1 0 3.667904 8.390601 6.688353 37 1 0 0.377286 4.763384 9.315537 38 1 0 0.129760 5.472109 11.442467 39 1 0 -0.466005 6.422465 13.634636 40 1 0 1.110203 10.232258 12.419957 41 1 0 1.700095 9.271597 10.204294 42 1 0 5.298545 8.173766 4.816167 43 1 0 5.571028 6.420316 4.982504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112766 0.000000 3 F 5.953472 5.270521 0.000000 4 O 2.826563 4.942017 4.194710 0.000000 5 H 3.703207 5.099361 4.277195 0.977934 0.000000 6 N 7.603248 7.051533 3.896611 4.841600 4.147133 7 N 5.592799 6.024938 3.898260 2.770099 1.967944 8 N 5.644038 6.199917 2.868040 2.964835 2.542759 9 N 2.567434 5.642539 5.405687 4.190625 5.146634 10 N 9.355572 11.768544 12.385581 11.734430 12.703459 11 C 6.842607 6.551418 4.340661 4.042954 3.195920 12 C 6.909478 6.812966 2.884601 4.268632 3.796003 13 C 4.692510 6.144395 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964251 1.379832 1.912845 15 C 3.667891 3.697818 2.425959 2.479664 2.925496 16 C 3.524074 2.337960 3.592671 2.811662 3.146604 17 C 4.618408 1.340128 3.980826 4.138833 4.369250 18 C 5.544360 2.408805 3.569267 5.052490 5.324834 19 C 5.745522 3.563024 2.348516 4.834205 5.081096 20 C 5.089533 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858687 3.287809 2.400765 3.209201 22 C 1.744156 4.999243 4.711382 2.897270 3.853170 23 C 1.714746 5.954375 7.090688 4.492334 5.400895 24 C 2.544337 6.145737 6.715008 4.925366 5.887567 25 C 3.990143 7.181801 7.783822 6.380396 7.346503 26 C 4.704102 8.088051 9.118342 7.340031 8.292389 27 C 6.080046 9.175991 10.173194 8.675130 9.634575 28 C 6.766486 9.453896 10.071073 9.150082 10.118593 29 C 6.301429 8.702596 8.888060 8.409936 9.369521 30 C 4.984772 7.547455 7.664581 7.025167 7.983361 31 C 8.200487 10.720368 11.338248 10.581242 11.550127 32 H 7.355249 6.829647 5.304820 4.624437 3.686682 33 H 7.409141 7.283455 2.645082 4.952331 4.634898 34 H 2.936751 2.589537 4.465345 2.442849 2.777723 35 H 6.137807 2.691804 4.500753 6.010278 6.337974 36 H 3.746803 5.601664 3.115532 3.330551 4.068681 37 H 2.445987 6.533582 8.117851 5.261509 6.111751 38 H 4.425633 8.115848 9.442080 7.187681 8.107196 39 H 6.779940 9.955577 11.187290 9.467582 10.414207 40 H 7.129243 9.169669 9.041846 9.034082 9.976863 41 H 4.917896 7.101962 6.741475 6.579989 7.511052 42 H 5.279826 6.503944 2.253532 3.356069 3.545598 43 H 4.721272 6.969427 3.798880 2.592535 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624843 6.143114 0.000000 10 N 15.695937 14.237753 13.665492 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431144 12 C 1.320421 2.198957 1.342420 7.192995 14.599600 13 C 3.609695 2.430552 1.454119 4.890618 12.329523 14 C 4.486903 2.878174 2.439436 3.775237 11.375944 15 C 4.932079 3.737509 3.277562 3.613908 11.001284 16 C 5.572764 4.240836 4.210739 4.032206 11.152844 17 C 6.167284 5.196788 5.145755 4.821195 11.389197 18 C 6.428426 5.860429 5.508005 5.077966 11.242624 19 C 5.632039 5.313736 4.699833 5.040474 11.474494 20 C 4.718758 4.221954 3.484200 4.549809 11.525538 21 C 5.785697 4.342543 3.762044 2.408835 9.953410 22 C 7.089235 5.399679 5.043876 1.299943 8.874827 23 C 9.190050 7.252022 7.174731 2.307193 7.768308 24 C 9.305658 7.567482 7.248439 1.377413 6.864475 25 C 10.635561 8.980049 8.574768 2.458903 5.389582 26 C 11.809489 10.034782 9.735396 3.740012 4.831800 27 C 13.046292 11.337758 10.970956 4.878484 3.509017 28 C 13.225432 11.689850 11.177903 5.072498 2.596077 29 C 12.197637 10.807790 10.191629 4.225050 3.510715 30 C 10.868236 9.433804 8.851379 2.839469 4.834405 31 C 14.588762 13.099156 12.550672 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196226 33 H 2.150754 3.226493 2.129907 7.328673 14.507682 34 H 5.889641 4.234803 4.478542 4.133283 11.245703 35 H 7.476205 6.945003 6.585428 5.462178 10.934934 36 H 6.035502 4.889720 4.040665 2.560896 9.709131 37 H 10.047587 8.027831 8.066937 3.350035 7.731947 38 H 11.843726 9.940932 9.778394 4.093735 5.635768 39 H 13.956262 12.175580 11.874104 5.844506 3.486047 40 H 12.523183 11.289859 10.572952 4.860295 3.488925 41 H 10.092461 8.809191 8.125927 2.464092 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119323 43 H 4.148919 2.782560 2.084950 5.094641 12.401775 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617667 1.516418 0.000000 15 C 4.669381 4.121852 2.677888 1.554085 0.000000 16 C 5.076651 5.054662 3.893786 2.587352 1.485036 17 C 5.804668 5.750654 4.986981 3.821155 2.457553 18 C 6.367281 5.878471 5.296792 4.361678 2.818460 19 C 5.790370 4.924662 4.472741 3.852774 2.412782 20 C 4.842346 3.857267 3.148130 2.661753 1.475209 21 C 5.490170 4.794194 2.596800 1.472554 1.574314 22 C 6.620572 6.175857 3.877934 2.617416 2.674255 23 C 8.505921 8.401522 6.079232 4.784841 4.870482 24 C 8.805466 8.377700 6.027456 4.829450 4.733788 25 C 10.207314 9.648564 7.302169 6.183552 5.979422 26 C 11.287299 10.867327 8.478191 7.327589 7.201194 27 C 12.581954 12.060353 9.681327 8.578756 8.381061 28 C 12.897486 12.167670 9.859688 8.845016 8.525962 29 C 11.973641 11.100836 8.876581 7.932152 7.531736 30 C 10.607208 9.795988 7.550130 6.561643 6.195909 31 C 14.298458 13.507457 11.221010 10.243215 9.889701 32 H 1.080210 3.134448 4.462126 4.884480 5.443160 33 H 3.150011 1.080287 2.876186 4.058927 4.419184 34 H 5.158958 5.481569 4.171697 2.768380 2.226661 35 H 7.438309 6.928341 6.317247 5.342631 3.791067 36 H 5.962893 4.893758 2.760787 2.185908 2.209894 37 H 9.275913 9.324069 7.023687 5.725013 5.841737 38 H 11.208071 10.977452 8.574718 7.378818 7.371393 39 H 13.433033 12.999593 10.596319 9.473765 9.322416 40 H 12.409223 11.385437 9.264928 8.416928 7.934593 41 H 9.933496 8.985739 6.839111 5.935704 5.484817 42 H 4.143982 2.665994 1.087397 2.175499 2.896547 43 H 3.893549 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726961 4.044955 3.616469 2.649924 22 C 3.095914 4.133872 4.643439 4.573460 3.880563 23 C 4.720569 5.567121 6.300263 6.604456 6.139454 24 C 4.841458 5.576971 5.999947 6.180782 5.785549 25 C 6.105064 6.668333 6.902508 7.107741 6.857855 26 C 7.184226 7.737145 8.085417 8.398137 8.165720 27 C 8.393871 8.844656 9.059918 9.373626 9.231194 28 C 8.669920 9.021857 9.011159 9.236481 9.178261 29 C 7.809792 8.134449 7.975998 8.089084 8.044954 30 C 6.494060 6.916406 6.853523 6.941245 6.801718 31 C 10.038472 10.319833 10.226144 10.455887 10.464147 32 H 5.612708 6.269261 6.959900 6.533137 5.690496 33 H 5.522173 6.127731 6.006425 4.885308 3.868622 34 H 1.082889 2.109502 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330644 36 H 3.478941 4.381289 4.359029 3.684828 2.728060 37 H 5.538028 6.326398 7.149652 7.561301 7.141942 38 H 7.236514 7.864415 8.396529 8.771464 8.475814 39 H 9.260508 9.713390 10.000875 10.371292 10.228833 40 H 8.305056 8.541626 8.202090 8.234253 8.265132 41 H 5.936102 6.332320 6.118531 6.072524 5.934840 42 H 4.305814 5.242898 5.254459 4.231883 2.933983 43 H 4.676036 5.872256 6.281388 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863794 3.586846 2.540165 1.475032 0.000000 26 C 6.097029 4.721654 3.024832 2.507392 1.400824 27 C 7.281675 5.973538 4.407831 3.778585 2.421881 28 C 7.448811 6.305958 5.209429 4.268414 2.793506 29 C 6.486414 5.516681 4.953244 3.764001 2.421446 30 C 5.125063 4.130581 3.771786 2.484877 1.400292 31 C 8.829909 7.726985 6.623695 5.706799 4.231903 32 H 6.320219 7.339355 9.052712 9.475912 10.908692 33 H 4.999402 6.450239 8.783479 8.595309 9.769731 34 H 2.968770 3.076150 4.279152 4.701670 6.052657 35 H 4.842937 5.244582 6.654021 6.264962 6.981850 36 H 1.085542 2.129428 4.483871 3.906918 4.937877 37 H 4.931126 3.482383 1.080023 2.211394 2.944254 38 H 6.291919 4.839890 2.725381 2.734145 2.161374 39 H 8.227239 6.869125 5.071577 4.655328 3.406622 40 H 6.949372 6.155330 5.896407 4.634549 3.406264 41 H 4.466929 3.730119 4.035686 2.673466 2.145541 42 H 2.752523 4.145137 6.480886 6.199316 7.341429 43 H 3.077336 4.102061 6.081187 6.113104 7.381799 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926384 13.249436 13.639025 12.769218 11.391952 33 H 11.047006 12.169960 12.157115 11.016456 9.767278 34 H 6.985980 8.266545 8.714475 7.997192 6.665102 35 H 8.114432 8.972907 8.842783 7.825040 6.828419 36 H 6.256481 7.319956 7.303551 6.217675 4.927903 37 H 2.914797 4.248420 5.283666 5.309340 4.310928 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599601 9.713035 9.737732 8.653327 7.387284 43 H 8.470726 9.682884 9.934988 9.031916 7.721408 31 32 33 34 35 31 C 0.000000 32 H 15.054178 0.000000 33 H 13.448192 4.165531 0.000000 34 H 10.112838 5.561697 6.092760 0.000000 35 H 9.972584 8.003776 6.997621 4.185578 0.000000 36 H 8.622639 6.889621 4.865451 3.979351 5.083134 37 H 6.626398 9.743006 9.761304 4.968421 7.445120 38 H 4.587856 11.772494 11.255787 6.877793 8.490719 39 H 2.672164 14.060655 13.148266 9.052598 9.897777 40 H 2.673249 13.250264 11.202944 8.612447 7.985575 41 H 4.602988 10.766427 8.885882 6.258004 6.131296 42 H 11.045235 5.193493 2.568673 4.792613 6.215873 43 H 11.294526 4.798115 3.534785 4.763701 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605880 2.255524 0.000000 39 H 8.319472 4.703011 2.462462 0.000000 40 H 6.541011 6.331128 4.957396 4.298186 0.000000 41 H 4.124351 4.781600 4.293615 4.957498 2.485962 42 H 2.492205 7.489581 8.827408 10.680004 8.921727 43 H 3.227046 6.963875 8.499271 10.550126 9.473414 41 42 43 41 H 0.000000 42 H 6.571605 0.000000 43 H 7.097959 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049848617 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3142 2951. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3230 1107. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001565 -0.000000441 -0.000000106 2 9 -0.000000670 -0.000002023 0.000000393 3 9 -0.000001772 0.000001344 -0.000000029 4 8 0.000001077 0.000000761 -0.000000251 5 1 0.000001128 0.000000922 -0.000000276 6 7 -0.000000609 0.000002578 -0.000000386 7 7 0.000000585 0.000001835 -0.000000339 8 7 -0.000000091 0.000002260 -0.000000377 9 7 0.000000195 -0.000000242 0.000000053 10 7 -0.000000224 -0.000002264 0.000000410 11 6 0.000000255 0.000001969 -0.000000408 12 6 -0.000000719 0.000002423 -0.000000270 13 6 -0.000000054 0.000002008 -0.000000366 14 6 0.000000210 0.000001168 -0.000000211 15 6 -0.000000494 0.000000236 -0.000000067 16 6 -0.000000273 -0.000000558 0.000000127 17 6 -0.000000791 -0.000001196 0.000000314 18 6 -0.000001752 -0.000001091 0.000000355 19 6 -0.000002026 -0.000000124 0.000000207 20 6 -0.000001495 0.000000515 0.000000065 21 6 -0.000000052 0.000000608 -0.000000031 22 6 0.000000487 0.000000050 -0.000000069 23 6 0.000001620 -0.000000868 -0.000000010 24 6 0.000000807 -0.000000723 0.000000098 25 6 0.000000622 -0.000001042 0.000000116 26 6 0.000001333 -0.000001515 0.000000048 27 6 0.000001060 -0.000001803 0.000000267 28 6 0.000000184 -0.000001753 0.000000217 29 6 -0.000000481 -0.000001191 0.000000270 30 6 -0.000000289 -0.000001019 0.000000139 31 6 -0.000000014 -0.000001976 0.000000396 32 1 0.000000598 0.000001880 -0.000000414 33 1 -0.000001369 0.000002846 -0.000000366 34 1 0.000000493 -0.000000758 0.000000067 35 1 -0.000002208 -0.000001590 0.000000529 36 1 -0.000000562 0.000001035 -0.000000126 37 1 0.000002159 -0.000001370 0.000000025 38 1 0.000001959 -0.000001695 0.000000100 39 1 0.000001565 -0.000002227 0.000000234 40 1 -0.000001144 -0.000001077 0.000000309 41 1 -0.000000748 -0.000000526 0.000000165 42 1 -0.000000637 0.000002231 -0.000000321 43 1 0.000000573 0.000002403 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002846 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 0.000000110 RMS 0.000000024 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= -8.64D-12 DEPred=-3.38D-11 R= 2.56D-01 Trust test= 2.56D-01 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-9.66971736D-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: 0.80447 0.19553 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 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0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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=-1.940755D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584621 5.330258 7.265209 2 9 0 -1.125411 7.963694 3.821210 3 9 0 3.877729 9.621048 3.833795 4 8 0 3.100375 5.639143 4.899509 5 1 0 3.273661 5.388920 3.970146 6 7 0 5.295560 7.402826 0.961022 7 7 0 4.412864 6.002094 2.487230 8 7 0 4.967166 7.072486 3.096492 9 7 0 2.037913 7.548858 8.475190 10 7 0 -0.336808 9.378610 15.477741 11 6 0 4.632022 6.248131 1.207806 12 6 0 5.484383 7.896131 2.171190 13 6 0 4.926705 7.188441 4.545416 14 6 0 3.519858 6.944316 5.056012 15 6 0 2.407644 8.020050 4.911259 16 6 0 1.048161 7.531994 4.566381 17 6 0 0.103990 8.391366 4.139980 18 6 0 0.340295 9.823180 4.264337 19 6 0 1.629409 10.191016 4.202194 20 6 0 2.656477 9.360467 4.347695 21 6 0 3.044773 7.597281 6.287412 22 6 0 2.261842 6.935264 7.351264 23 6 0 0.958164 5.544111 8.847035 24 6 0 1.299526 6.773127 9.341384 25 6 0 0.947518 7.316332 10.666804 26 6 0 0.338443 6.517492 11.643119 27 6 0 0.004418 7.043546 12.880773 28 6 0 0.282816 8.386618 13.160062 29 6 0 0.896297 9.193165 12.195946 30 6 0 1.224916 8.657242 10.959764 31 6 0 -0.060418 8.936575 14.444089 32 1 0 4.301015 5.570797 0.434174 33 1 0 5.970562 8.826967 2.424557 34 1 0 0.817713 6.479366 4.673700 35 1 0 -0.478015 10.458599 4.597189 36 1 0 3.667905 8.390600 6.688353 37 1 0 0.377284 4.763384 9.315537 38 1 0 0.129771 5.472105 11.442471 39 1 0 -0.465996 6.422462 13.634640 40 1 0 1.110192 10.232261 12.419953 41 1 0 1.700085 9.271599 10.204290 42 1 0 5.298546 8.173764 4.816168 43 1 0 5.571027 6.420313 4.982504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112767 0.000000 3 F 5.953472 5.270521 0.000000 4 O 2.826563 4.942018 4.194710 0.000000 5 H 3.703207 5.099361 4.277195 0.977934 0.000000 6 N 7.603248 7.051534 3.896611 4.841600 4.147134 7 N 5.592800 6.024938 3.898260 2.770099 1.967944 8 N 5.644038 6.199917 2.868040 2.964836 2.542759 9 N 2.567434 5.642538 5.405686 4.190625 5.146633 10 N 9.355572 11.768542 12.385580 11.734430 12.703459 11 C 6.842607 6.551418 4.340661 4.042954 3.195921 12 C 6.909478 6.812967 2.884602 4.268632 3.796004 13 C 4.692509 6.144395 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964251 1.379832 1.912845 15 C 3.667891 3.697818 2.425959 2.479664 2.925496 16 C 3.524075 2.337960 3.592671 2.811662 3.146604 17 C 4.618409 1.340128 3.980826 4.138833 4.369250 18 C 5.544360 2.408805 3.569267 5.052490 5.324834 19 C 5.745523 3.563024 2.348516 4.834205 5.081097 20 C 5.089533 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858687 3.287809 2.400765 3.209201 22 C 1.744156 4.999243 4.711381 2.897270 3.853170 23 C 1.714746 5.954375 7.090688 4.492334 5.400894 24 C 2.544337 6.145737 6.715008 4.925366 5.887566 25 C 3.990143 7.181801 7.783821 6.380396 7.346502 26 C 4.704102 8.088054 9.118341 7.340030 8.292388 27 C 6.080046 9.175993 10.173194 8.675130 9.634574 28 C 6.766486 9.453895 10.071072 9.150082 10.118593 29 C 6.301429 8.702591 8.888059 8.409936 9.369522 30 C 4.984772 7.547450 7.664580 7.025167 7.983361 31 C 8.200487 10.720366 11.338247 10.581242 11.550127 32 H 7.355250 6.829647 5.304820 4.624438 3.686683 33 H 7.409141 7.283455 2.645083 4.952331 4.634899 34 H 2.936752 2.589537 4.465345 2.442849 2.777723 35 H 6.137807 2.691805 4.500753 6.010277 6.337974 36 H 3.746803 5.601663 3.115531 3.330551 4.068681 37 H 2.445987 6.533582 8.117851 5.261509 6.111751 38 H 4.425633 8.115855 9.442079 7.187680 8.107195 39 H 6.779940 9.955582 11.187290 9.467582 10.414206 40 H 7.129243 9.169661 9.041845 9.034082 9.976863 41 H 4.917896 7.101954 6.741474 6.579989 7.511052 42 H 5.279826 6.503944 2.253532 3.356069 3.545598 43 H 4.721271 6.969427 3.798880 2.592535 2.714135 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624843 6.143114 0.000000 10 N 15.695937 14.237754 13.665492 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431145 12 C 1.320421 2.198957 1.342420 7.192995 14.599600 13 C 3.609695 2.430552 1.454119 4.890618 12.329523 14 C 4.486903 2.878174 2.439436 3.775237 11.375944 15 C 4.932079 3.737509 3.277562 3.613908 11.001284 16 C 5.572764 4.240836 4.210739 4.032206 11.152844 17 C 6.167284 5.196788 5.145755 4.821195 11.389195 18 C 6.428426 5.860429 5.508005 5.077966 11.242622 19 C 5.632039 5.313736 4.699833 5.040473 11.474493 20 C 4.718758 4.221954 3.484200 4.549809 11.525538 21 C 5.785697 4.342543 3.762044 2.408835 9.953410 22 C 7.089235 5.399679 5.043876 1.299943 8.874827 23 C 9.190050 7.252022 7.174731 2.307193 7.768307 24 C 9.305658 7.567483 7.248439 1.377413 6.864475 25 C 10.635561 8.980049 8.574768 2.458903 5.389583 26 C 11.809489 10.034782 9.735395 3.740011 4.831800 27 C 13.046292 11.337758 10.970955 4.878483 3.509017 28 C 13.225432 11.689850 11.177903 5.072498 2.596077 29 C 12.197637 10.807791 10.191629 4.225051 3.510715 30 C 10.868236 9.433804 8.851380 2.839469 4.834405 31 C 14.588762 13.099157 12.550672 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196227 33 H 2.150754 3.226493 2.129907 7.328673 14.507682 34 H 5.889641 4.234802 4.478542 4.133283 11.245703 35 H 7.476205 6.945003 6.585427 5.462177 10.934931 36 H 6.035502 4.889720 4.040665 2.560896 9.709131 37 H 10.047587 8.027832 8.066937 3.350035 7.731947 38 H 11.843725 9.940931 9.778393 4.093734 5.635768 39 H 13.956261 12.175579 11.874103 5.844506 3.486047 40 H 12.523183 11.289860 10.572953 4.860295 3.488925 41 H 10.092461 8.809192 8.125928 2.464092 5.654173 42 H 3.931476 3.305228 2.068794 4.940716 12.119324 43 H 4.148919 2.782560 2.084950 5.094641 12.401776 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617667 1.516418 0.000000 15 C 4.669381 4.121852 2.677888 1.554085 0.000000 16 C 5.076651 5.054662 3.893786 2.587352 1.485036 17 C 5.804668 5.750654 4.986981 3.821155 2.457553 18 C 6.367281 5.878471 5.296792 4.361678 2.818460 19 C 5.790370 4.924662 4.472741 3.852774 2.412782 20 C 4.842346 3.857267 3.148130 2.661753 1.475209 21 C 5.490170 4.794194 2.596800 1.472554 1.574314 22 C 6.620572 6.175857 3.877934 2.617416 2.674255 23 C 8.505921 8.401522 6.079232 4.784841 4.870482 24 C 8.805466 8.377700 6.027456 4.829450 4.733788 25 C 10.207314 9.648564 7.302169 6.183552 5.979422 26 C 11.287299 10.867327 8.478190 7.327588 7.201195 27 C 12.581954 12.060352 9.681326 8.578755 8.381062 28 C 12.897486 12.167670 9.859689 8.845016 8.525962 29 C 11.973641 11.100837 8.876582 7.932153 7.531735 30 C 10.607209 9.795989 7.550131 6.561643 6.195908 31 C 14.298458 13.507457 11.221011 10.243215 9.889701 32 H 1.080210 3.134448 4.462126 4.884480 5.443159 33 H 3.150011 1.080287 2.876186 4.058926 4.419184 34 H 5.158957 5.481568 4.171697 2.768380 2.226661 35 H 7.438309 6.928341 6.317247 5.342630 3.791067 36 H 5.962893 4.893757 2.760787 2.185908 2.209894 37 H 9.275913 9.324069 7.023687 5.725013 5.841737 38 H 11.208070 10.977451 8.574715 7.378817 7.371394 39 H 13.433033 12.999592 10.596317 9.473764 9.322417 40 H 12.409223 11.385438 9.264931 8.416929 7.934592 41 H 9.933496 8.985741 6.839114 5.935705 5.484815 42 H 4.143982 2.665994 1.087397 2.175499 2.896547 43 H 3.893549 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726961 4.044955 3.616469 2.649924 22 C 3.095914 4.133872 4.643438 4.573460 3.880563 23 C 4.720570 5.567121 6.300263 6.604456 6.139454 24 C 4.841458 5.576970 5.999946 6.180782 5.785549 25 C 6.105064 6.668333 6.902507 7.107740 6.857855 26 C 7.184228 7.737148 8.085419 8.398139 8.165721 27 C 8.393873 8.844658 9.059920 9.373628 9.231195 28 C 8.669919 9.021856 9.011157 9.236481 9.178261 29 C 7.809790 8.134446 7.975994 8.089081 8.044953 30 C 6.494057 6.916402 6.853519 6.941242 6.801717 31 C 10.038472 10.319832 10.226143 10.455886 10.464147 32 H 5.612707 6.269261 6.959900 6.533137 5.690496 33 H 5.522173 6.127731 6.006424 4.885308 3.868622 34 H 1.082889 2.109502 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381289 4.359028 3.684827 2.728059 37 H 5.538028 6.326399 7.149652 7.561301 7.141942 38 H 7.236518 7.864420 8.396534 8.771467 8.475815 39 H 9.260510 9.713394 10.000878 10.371295 10.228834 40 H 8.305052 8.541621 8.202083 8.234249 8.265130 41 H 5.936098 6.332313 6.118523 6.072519 5.934837 42 H 4.305814 5.242899 5.254459 4.231883 2.933983 43 H 4.676036 5.872256 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097029 4.721654 3.024832 2.507392 1.400824 27 C 7.281675 5.973538 4.407832 3.778585 2.421881 28 C 7.448811 6.305958 5.209429 4.268414 2.793506 29 C 6.486414 5.516681 4.953244 3.764001 2.421446 30 C 5.125063 4.130581 3.771786 2.484877 1.400292 31 C 8.829909 7.726985 6.623695 5.706799 4.231903 32 H 6.320220 7.339355 9.052712 9.475913 10.908692 33 H 4.999402 6.450239 8.783479 8.595309 9.769730 34 H 2.968770 3.076150 4.279153 4.701671 6.052657 35 H 4.842936 5.244581 6.654020 6.264961 6.981849 36 H 1.085542 2.129428 4.483871 3.906918 4.937877 37 H 4.931126 3.482383 1.080023 2.211393 2.944254 38 H 6.291918 4.839890 2.725382 2.734145 2.161374 39 H 8.227238 6.869125 5.071577 4.655328 3.406622 40 H 6.949373 6.155330 5.896406 4.634549 3.406264 41 H 4.466930 3.730119 4.035685 2.673466 2.145541 42 H 2.752523 4.145137 6.480885 6.199316 7.341429 43 H 3.077337 4.102061 6.081187 6.113104 7.381799 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456683 3.724329 32 H 11.926385 13.249436 13.639025 12.769218 11.391952 33 H 11.047005 12.169959 12.157115 11.016456 9.767278 34 H 6.985983 8.266547 8.714475 7.997191 6.665101 35 H 8.114434 8.972908 8.842780 7.825034 6.828413 36 H 6.256480 7.319956 7.303551 6.217676 4.927904 37 H 2.914797 4.248420 5.283666 5.309340 4.310927 38 H 1.084729 2.133976 3.386433 3.873186 3.402564 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599599 9.713034 9.737732 8.653329 7.387285 43 H 8.470725 9.682883 9.934989 9.031919 7.721410 31 32 33 34 35 31 C 0.000000 32 H 15.054178 0.000000 33 H 13.448192 4.165531 0.000000 34 H 10.112838 5.561697 6.092760 0.000000 35 H 9.972581 8.003776 6.997621 4.185578 0.000000 36 H 8.622640 6.889621 4.865450 3.979351 5.083133 37 H 6.626398 9.743007 9.761304 4.968422 7.445119 38 H 4.587857 11.772494 11.255785 6.877797 8.490724 39 H 2.672164 14.060655 13.148265 9.052601 9.897780 40 H 2.673249 13.250264 11.202945 8.612445 7.985566 41 H 4.602988 10.766427 8.885883 6.258001 6.131286 42 H 11.045236 5.193493 2.568673 4.792613 6.215873 43 H 11.294527 4.798115 3.534785 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605879 2.255526 0.000000 39 H 8.319471 4.703011 2.462462 0.000000 40 H 6.541012 6.331127 4.957396 4.298186 0.000000 41 H 4.124353 4.781599 4.293615 4.957498 2.485962 42 H 2.492205 7.489581 8.827405 10.680002 8.921730 43 H 3.227047 6.963875 8.499267 10.550124 9.473418 41 42 43 41 H 0.000000 42 H 6.571608 0.000000 43 H 7.097964 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636733 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049973401 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000004 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1746. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 3142 2951. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1746. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2108 376. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001565 -0.000000459 -0.000000135 2 9 -0.000000694 -0.000002019 0.000000382 3 9 -0.000001781 0.000001335 -0.000000043 4 8 0.000001068 0.000000768 -0.000000221 5 1 0.000001141 0.000000930 -0.000000298 6 7 -0.000000581 0.000002534 -0.000000330 7 7 0.000000576 0.000001836 -0.000000254 8 7 -0.000000032 0.000002276 -0.000000409 9 7 0.000000123 -0.000000244 0.000000130 10 7 -0.000000207 -0.000002243 0.000000460 11 6 0.000000263 0.000002034 -0.000000530 12 6 -0.000000804 0.000002450 -0.000000262 13 6 -0.000000023 0.000002003 -0.000000385 14 6 0.000000213 0.000001116 -0.000000230 15 6 -0.000000533 0.000000321 -0.000000042 16 6 -0.000000189 -0.000000594 0.000000169 17 6 -0.000000793 -0.000001256 0.000000328 18 6 -0.000001747 -0.000000966 0.000000328 19 6 -0.000001962 -0.000000284 0.000000246 20 6 -0.000001520 0.000000565 0.000000042 21 6 -0.000000062 0.000000635 -0.000000101 22 6 0.000000498 0.000000029 -0.000000083 23 6 0.000001611 -0.000000848 0.000000051 24 6 0.000000831 -0.000000680 0.000000106 25 6 0.000000632 -0.000001062 0.000000091 26 6 0.000001298 -0.000001473 0.000000002 27 6 0.000001005 -0.000001936 0.000000192 28 6 0.000000194 -0.000001685 0.000000269 29 6 -0.000000384 -0.000001174 0.000000184 30 6 -0.000000244 -0.000001058 0.000000155 31 6 -0.000000051 -0.000001994 0.000000374 32 1 0.000000603 0.000001864 -0.000000390 33 1 -0.000001372 0.000002821 -0.000000377 34 1 0.000000480 -0.000000750 0.000000077 35 1 -0.000002241 -0.000001586 0.000000523 36 1 -0.000000563 0.000001022 -0.000000114 37 1 0.000002172 -0.000001372 0.000000007 38 1 0.000001912 -0.000001665 0.000000102 39 1 0.000001524 -0.000002219 0.000000240 40 1 -0.000001111 -0.000001074 0.000000334 41 1 -0.000000734 -0.000000538 0.000000211 42 1 -0.000000642 0.000002217 -0.000000328 43 1 0.000000561 0.000002419 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002821 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 0.000000192 RMS 0.000000047 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= 5.18D-11 DEPred=-1.94D-12 R=-2.67D+01 Trust test=-2.67D+01 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-4.81926055D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441037D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 0.00000 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0.00000 0.00000 -0.00597 D96 3.13687 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D99 3.12777 -0.00000 0.00000 0.00001 0.00001 3.12777 D100 -0.00893 0.00000 0.00000 0.00001 0.00001 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13537 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-3.146843D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584647 5.330254 7.265216 2 9 0 -1.125422 7.963652 3.821222 3 9 0 3.877700 9.621051 3.833768 4 8 0 3.100392 5.639147 4.899513 5 1 0 3.273683 5.388922 3.970151 6 7 0 5.295562 7.402828 0.961019 7 7 0 4.412875 6.002100 2.487236 8 7 0 4.967170 7.072500 3.096491 9 7 0 2.037913 7.548864 8.475190 10 7 0 -0.336802 9.378611 15.477743 11 6 0 4.632031 6.248131 1.207810 12 6 0 5.484379 7.896144 2.171183 13 6 0 4.926705 7.188465 4.545414 14 6 0 3.519861 6.944325 5.056012 15 6 0 2.407636 8.020049 4.911259 16 6 0 1.048157 7.531977 4.566388 17 6 0 0.103976 8.391337 4.139985 18 6 0 0.340266 9.823155 4.264330 19 6 0 1.629377 10.191000 4.202181 20 6 0 2.656455 9.360464 4.347683 21 6 0 3.044772 7.597290 6.287410 22 6 0 2.261850 6.935269 7.351265 23 6 0 0.958188 5.544105 8.847042 24 6 0 1.299533 6.773127 9.341386 25 6 0 0.947521 7.316333 10.666805 26 6 0 0.338363 6.517517 11.643087 27 6 0 0.004339 7.043571 12.880742 28 6 0 0.282820 8.386620 13.160064 29 6 0 0.896380 9.193143 12.195978 30 6 0 1.224998 8.657220 10.959796 31 6 0 -0.060414 8.936576 14.444090 32 1 0 4.301030 5.570788 0.434184 33 1 0 5.970551 8.826984 2.424544 34 1 0 0.817719 6.479348 4.673715 35 1 0 -0.478050 10.458569 4.597179 36 1 0 3.667899 8.390615 6.688349 37 1 0 0.377325 4.763369 9.315548 38 1 0 0.129619 5.472150 11.442413 39 1 0 -0.466140 6.422506 13.634583 40 1 0 1.110338 10.232221 12.420010 41 1 0 1.700228 9.271560 10.204347 42 1 0 5.298532 8.173794 4.816159 43 1 0 5.571037 6.420349 4.982509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112764 0.000000 3 F 5.953475 5.270518 0.000000 4 O 2.826561 4.942018 4.194708 0.000000 5 H 3.703206 5.099367 4.277189 0.977935 0.000000 6 N 7.603246 7.051548 3.896605 4.841599 4.147130 7 N 5.592794 6.024943 3.898251 2.770095 1.967939 8 N 5.644037 6.199925 2.868036 2.964835 2.542757 9 N 2.567434 5.642531 5.405698 4.190626 5.146635 10 N 9.355574 11.768539 12.385595 11.734430 12.703460 11 C 6.842603 6.551428 4.340652 4.042951 3.195916 12 C 6.909477 6.812977 2.884598 4.268631 3.796001 13 C 4.692507 6.144397 2.743050 2.420990 2.510331 14 C 3.351248 4.913491 2.964252 1.379831 1.912844 15 C 3.667891 3.697818 2.425959 2.479666 2.925500 16 C 3.524072 2.337961 3.592669 2.811663 3.146610 17 C 4.618407 1.340128 3.980824 4.138834 4.369255 18 C 5.544364 2.408805 3.569266 5.052492 5.324838 19 C 5.745523 3.563023 2.348515 4.834203 5.081096 20 C 5.089535 4.065813 1.350353 3.788112 4.036910 21 C 2.868366 4.858686 3.287816 2.400766 3.209202 22 C 1.744156 4.999239 4.711389 2.897270 3.853171 23 C 1.714746 5.954369 7.090694 4.492333 5.400894 24 C 2.544337 6.145728 6.715018 4.925366 5.887567 25 C 3.990143 7.181791 7.783833 6.380396 7.346503 26 C 4.704102 8.087988 9.118349 7.340036 8.292393 27 C 6.080045 9.175936 10.173203 8.675134 9.634578 28 C 6.766487 9.453889 10.071086 9.150083 10.118594 29 C 6.301431 8.702636 8.888078 8.409932 9.369519 30 C 4.984774 7.547500 7.664599 7.025162 7.983359 31 C 8.200488 10.720361 11.338262 10.581242 11.550127 32 H 7.355243 6.829657 5.304810 4.624432 3.686677 33 H 7.409142 7.283467 2.645086 4.952332 4.634897 34 H 2.936745 2.589537 4.465343 2.442851 2.777731 35 H 6.137813 2.691804 4.500754 6.010281 6.337979 36 H 3.746801 5.601664 3.115546 3.330551 4.068681 37 H 2.445985 6.533581 8.117857 5.261506 6.111749 38 H 4.425632 8.115742 9.442085 7.187693 8.107205 39 H 6.779939 9.955493 11.187297 9.467589 10.414212 40 H 7.129246 9.169742 9.041867 9.034075 9.976859 41 H 4.917900 7.102056 6.741499 6.579980 7.511047 42 H 5.279824 6.503941 2.253533 3.356070 3.545597 43 H 4.721268 6.969429 3.798880 2.592538 2.714138 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191237 6.624841 6.143115 0.000000 10 N 15.695940 14.237750 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431144 12 C 1.320420 2.198957 1.342420 7.192999 14.599602 13 C 3.609695 2.430551 1.454119 4.890618 12.329520 14 C 4.486904 2.878171 2.439437 3.775237 11.375943 15 C 4.932086 3.737511 3.277567 3.613906 11.001283 16 C 5.572775 4.240841 4.210746 4.032199 11.152840 17 C 6.167297 5.196792 5.145762 4.821190 11.389194 18 C 6.428437 5.860432 5.508011 5.077967 11.242628 19 C 5.632047 5.313735 4.699836 5.040475 11.474499 20 C 4.718762 4.221952 3.484202 4.549813 11.525544 21 C 5.785699 4.342541 3.762045 2.408836 9.953410 22 C 7.089236 5.399676 5.043877 1.299943 8.874827 23 C 9.190050 7.252017 7.174730 2.307193 7.768310 24 C 9.305660 7.567480 7.248440 1.377413 6.864475 25 C 10.635564 8.980046 8.574770 2.458902 5.389583 26 C 11.809495 10.034785 9.735407 3.740016 4.831800 27 C 13.046298 11.337760 10.970965 4.878486 3.509018 28 C 13.225435 11.689848 11.177904 5.072498 2.596077 29 C 12.197636 10.807782 10.191620 4.225046 3.510715 30 C 10.868235 9.433796 8.851370 2.839464 4.834405 31 C 14.588765 13.099153 12.550672 6.477383 1.157681 32 H 2.150120 2.100848 3.128380 8.584420 16.196224 33 H 2.150753 3.226493 2.129907 7.328680 14.507687 34 H 5.889652 4.234809 4.478550 4.133273 11.245695 35 H 7.476216 6.945007 6.585434 5.462180 10.934941 36 H 6.035505 4.889718 4.040665 2.560898 9.709130 37 H 10.047584 8.027824 8.066934 3.350035 7.731953 38 H 11.843737 9.940942 9.778417 4.093744 5.635767 39 H 13.956270 12.175585 11.874120 5.844511 3.486047 40 H 12.523180 11.289848 10.572936 4.860288 3.488925 41 H 10.092457 8.809178 8.125908 2.464081 5.654172 42 H 3.931476 3.305227 2.068794 4.940717 12.119321 43 H 4.148919 2.782563 2.084950 5.094638 12.401767 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065743 3.617669 1.516418 0.000000 15 C 4.669385 4.121858 2.677888 1.554085 0.000000 16 C 5.076659 5.054670 3.893787 2.587352 1.485037 17 C 5.804677 5.750664 4.986982 3.821155 2.457553 18 C 6.367288 5.878480 5.296793 4.361680 2.818462 19 C 5.790372 4.924668 4.472739 3.852773 2.412780 20 C 4.842346 3.857271 3.148128 2.661753 1.475208 21 C 5.490169 4.794196 2.596798 1.472554 1.574313 22 C 6.620571 6.175859 3.877933 2.617416 2.674254 23 C 8.505917 8.401522 6.079231 4.784840 4.870481 24 C 8.805465 8.377703 6.027456 4.829451 4.733786 25 C 10.207313 9.648567 7.302169 6.183552 5.979420 26 C 11.287301 10.867339 8.478208 7.327596 7.201181 27 C 12.581955 12.060363 9.681341 8.578761 8.381050 28 C 12.897486 12.167674 9.859687 8.845016 8.525961 29 C 11.973638 11.100831 8.876564 7.932147 7.531745 30 C 10.607206 9.795983 7.550111 6.561637 6.195920 31 C 14.298457 13.507460 11.221009 10.243215 9.889700 32 H 1.080210 3.134448 4.462125 4.884478 5.443163 33 H 3.150010 1.080287 2.876186 4.058930 4.419192 34 H 5.158967 5.481577 4.171699 2.768379 2.226661 35 H 7.438315 6.928349 6.317248 5.342633 3.791069 36 H 5.962893 4.893760 2.760784 2.185909 2.209894 37 H 9.275907 9.324067 7.023683 5.725011 5.841737 38 H 11.208076 10.977473 8.574752 7.378832 7.371373 39 H 13.433035 12.999609 10.596342 9.473774 9.322399 40 H 12.409219 11.385426 9.264899 8.416919 7.934610 41 H 9.933492 8.985727 6.839076 5.935692 5.484842 42 H 4.143982 2.665995 1.087397 2.175499 2.896543 43 H 3.893551 3.176324 1.093718 2.118319 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416991 1.456502 0.000000 19 C 2.746064 2.359980 1.342005 0.000000 20 C 2.444957 2.738155 2.363421 1.328853 0.000000 21 C 2.636789 3.726960 4.044958 3.616470 2.649927 22 C 3.095909 4.133869 4.643441 4.573460 3.880566 23 C 4.720564 5.567117 6.300266 6.604457 6.139457 24 C 4.841451 5.576964 5.999947 6.180783 5.785552 25 C 6.105056 6.668326 6.902507 7.107742 6.857859 26 C 7.184192 7.737097 8.085377 8.398111 8.165710 27 C 8.393841 8.844615 9.059884 9.373605 9.231186 28 C 8.669914 9.021852 9.011161 9.236485 9.178266 29 C 7.809811 8.134483 7.976041 8.089115 8.044973 30 C 6.494083 6.916445 6.853571 6.941280 6.801740 31 C 10.038467 10.319829 10.226147 10.455892 10.464153 32 H 5.612714 6.269269 6.959906 6.533138 5.690496 33 H 5.522183 6.127743 6.006436 4.885317 3.868630 34 H 1.082889 2.109502 3.402441 3.828511 3.433376 35 H 3.300786 2.195729 1.088200 2.160755 3.330645 36 H 3.478941 4.381291 4.359035 3.684833 2.728066 37 H 5.538025 6.326399 7.149659 7.561305 7.141946 38 H 7.236458 7.864335 8.396458 8.771418 8.475794 39 H 9.260463 9.713327 10.000818 10.371256 10.228818 40 H 8.305092 8.541687 8.202162 8.234306 8.265162 41 H 5.936154 6.332400 6.118624 6.072593 5.934879 42 H 4.305811 5.242896 5.254456 4.231878 2.933978 43 H 4.676037 5.872257 6.281388 5.510300 4.188325 21 22 23 24 25 21 C 0.000000 22 C 1.477508 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863795 3.586847 2.540166 1.475032 0.000000 26 C 6.097035 4.721658 3.024828 2.507392 1.400824 27 C 7.281680 5.973541 4.407829 3.778585 2.421881 28 C 7.448811 6.305959 5.209431 4.268415 2.793507 29 C 6.486410 5.516679 4.953249 3.764001 2.421446 30 C 5.125058 4.130578 3.771791 2.484877 1.400292 31 C 8.829909 7.726985 6.623697 5.706799 4.231903 32 H 6.320218 7.339352 9.052706 9.475909 10.908688 33 H 4.999406 6.450243 8.783482 8.595315 9.769737 34 H 2.968766 3.076142 4.279143 4.701659 6.052645 35 H 4.842940 5.244586 6.654026 6.264964 6.981851 36 H 1.085542 2.129428 4.483871 3.906920 4.937878 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291931 4.839898 2.725373 2.734147 2.161375 39 H 8.227246 6.869129 5.071573 4.655328 3.406622 40 H 6.949365 6.155326 5.896412 4.634549 3.406265 41 H 4.466920 3.730114 4.035693 2.673466 2.145541 42 H 2.752521 4.145136 6.480885 6.199317 7.341430 43 H 3.077332 4.102057 6.081184 6.113101 7.381796 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438396 2.456683 3.724329 32 H 11.926380 13.249432 13.639023 12.769217 11.391951 33 H 11.047023 12.169976 12.157121 11.016451 9.767273 34 H 6.985942 8.266512 8.714466 7.997206 6.665119 35 H 8.114385 8.972865 8.842787 7.825094 6.828479 36 H 6.256495 7.319967 7.303551 6.217664 4.927890 37 H 2.914789 4.248417 5.283671 5.309350 4.310938 38 H 1.084729 2.133974 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874065 40 H 3.872799 3.406317 2.153767 1.084275 2.150813 41 H 3.392550 3.873378 3.395354 2.149166 1.083494 42 H 8.599621 9.713052 9.737731 8.653308 7.387263 43 H 8.470751 9.682903 9.934982 9.031885 7.721374 31 32 33 34 35 31 C 0.000000 32 H 15.054175 0.000000 33 H 13.448198 4.165531 0.000000 34 H 10.112829 5.561705 6.092770 0.000000 35 H 9.972589 8.003782 6.997633 4.185579 0.000000 36 H 8.622639 6.889620 4.865456 3.979348 5.083140 37 H 6.626403 9.742998 9.761305 4.968414 7.445131 38 H 4.587855 11.772490 11.255815 6.877732 8.490634 39 H 2.672164 14.060650 13.148288 9.052551 9.897708 40 H 2.673249 13.250264 11.202932 8.612477 7.985667 41 H 4.602988 10.766428 8.885867 6.258047 6.131412 42 H 11.045234 5.193492 2.568674 4.792612 6.215870 43 H 11.294519 4.798118 3.534782 4.763703 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605905 2.255502 0.000000 39 H 8.319489 4.703003 2.462460 0.000000 40 H 6.540991 6.331140 4.957396 4.298186 0.000000 41 H 4.124322 4.781613 4.293615 4.957497 2.485961 42 H 2.492202 7.489578 8.827445 10.680031 8.921694 43 H 3.227038 6.963868 8.499322 10.550161 9.473364 41 42 43 41 H 0.000000 42 H 6.571564 0.000000 43 H 7.097898 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049192480 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000061 -0.000047 0.000031 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2145 435. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2502 852. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001560 -0.000000509 0.000000050 2 9 -0.000000585 -0.000002085 0.000000450 3 9 -0.000001753 0.000001360 0.000000042 4 8 0.000001064 0.000000622 -0.000000301 5 1 0.000001062 0.000000920 -0.000000257 6 7 -0.000001049 0.000002809 -0.000000770 7 7 0.000000801 0.000001903 -0.000000714 8 7 -0.000000628 0.000002244 -0.000000274 9 7 0.000000481 -0.000000313 -0.000000311 10 7 -0.000000218 -0.000002406 0.000000122 11 6 0.000000325 0.000001593 0.000000045 12 6 -0.000000063 0.000002124 -0.000000062 13 6 -0.000000192 0.000001965 -0.000000306 14 6 0.000000375 0.000001626 -0.000000215 15 6 -0.000000435 -0.000000341 -0.000000145 16 6 -0.000000681 -0.000000416 -0.000000018 17 6 -0.000000737 -0.000000832 0.000000218 18 6 -0.000001859 -0.000001687 0.000000502 19 6 -0.000002361 0.000000527 -0.000000021 20 6 -0.000001150 0.000000427 0.000000185 21 6 -0.000000193 0.000000439 0.000000460 22 6 0.000000432 0.000000322 0.000000080 23 6 0.000001597 -0.000000943 -0.000000288 24 6 0.000000862 -0.000000821 -0.000000111 25 6 0.000000589 -0.000000946 0.000000301 26 6 0.000001293 -0.000001592 0.000000140 27 6 0.000001117 -0.000001384 0.000000430 28 6 0.000000164 -0.000002100 -0.000000100 29 6 -0.000000634 -0.000001196 0.000000595 30 6 -0.000000309 -0.000000997 0.000000087 31 6 -0.000000001 -0.000001715 0.000000840 32 1 0.000000617 0.000001939 -0.000000534 33 1 -0.000001368 0.000003033 -0.000000338 34 1 0.000000546 -0.000000823 0.000000049 35 1 -0.000002037 -0.000001594 0.000000547 36 1 -0.000000546 0.000001165 -0.000000196 37 1 0.000002099 -0.000001393 0.000000064 38 1 0.000002002 -0.000001788 0.000000066 39 1 0.000001591 -0.000002229 0.000000197 40 1 -0.000001152 -0.000001104 0.000000281 41 1 -0.000000691 -0.000000478 0.000000027 42 1 -0.000000591 0.000002353 -0.000000287 43 1 0.000000654 0.000002319 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003033 RMS 0.000001114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000437 RMS 0.000000111 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= -1.05D-11 DEPred=-3.15D-11 R= 3.32D-01 Trust test= 3.32D-01 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.50891615D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39289 0.60711 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002844 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 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-0.00131 D109 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14120 -0.00000 0.00000 -0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.724809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584628 5.330257 7.265210 2 9 0 -1.125416 7.963676 3.821215 3 9 0 3.877716 9.621050 3.833784 4 8 0 3.100383 5.639144 4.899510 5 1 0 3.273672 5.388920 3.970148 6 7 0 5.295562 7.402827 0.961021 7 7 0 4.412873 6.002095 2.487233 8 7 0 4.967168 7.072492 3.096492 9 7 0 2.037913 7.548860 8.475190 10 7 0 -0.336803 9.378610 15.477743 11 6 0 4.632030 6.248129 1.207808 12 6 0 5.484381 7.896138 2.171187 13 6 0 4.926705 7.188452 4.545415 14 6 0 3.519859 6.944319 5.056012 15 6 0 2.407640 8.020049 4.911258 16 6 0 1.048159 7.531986 4.566382 17 6 0 0.103983 8.391353 4.139982 18 6 0 0.340282 9.823169 4.264336 19 6 0 1.629394 10.191009 4.202190 20 6 0 2.656467 9.360466 4.347690 21 6 0 3.044772 7.597285 6.287411 22 6 0 2.261844 6.935266 7.351264 23 6 0 0.958171 5.544110 8.847036 24 6 0 1.299528 6.773127 9.341384 25 6 0 0.947519 7.316332 10.666804 26 6 0 0.338410 6.517503 11.643106 27 6 0 0.004386 7.043557 12.880760 28 6 0 0.282819 8.386619 13.160063 29 6 0 0.896333 9.193156 12.195959 30 6 0 1.224951 8.657233 10.959777 31 6 0 -0.060414 8.936575 14.444090 32 1 0 4.301028 5.570791 0.434178 33 1 0 5.970554 8.826977 2.424552 34 1 0 0.817716 6.479357 4.673703 35 1 0 -0.478030 10.458585 4.597189 36 1 0 3.667901 8.390606 6.688351 37 1 0 0.377296 4.763380 9.315539 38 1 0 0.129707 5.472125 11.442447 39 1 0 -0.466055 6.422481 13.634616 40 1 0 1.110256 10.232244 12.419977 41 1 0 1.700145 9.271582 10.204314 42 1 0 5.298539 8.173777 4.816164 43 1 0 5.571032 6.420329 4.982506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112763 0.000000 3 F 5.953473 5.270520 0.000000 4 O 2.826563 4.942019 4.194710 0.000000 5 H 3.703207 5.099365 4.277194 0.977934 0.000000 6 N 7.603248 7.051540 3.896610 4.841600 4.147132 7 N 5.592799 6.024945 3.898260 2.770099 1.967943 8 N 5.644039 6.199921 2.868040 2.964835 2.542758 9 N 2.567434 5.642536 5.405691 4.190625 5.146634 10 N 9.355573 11.768542 12.385585 11.734430 12.703460 11 C 6.842607 6.551426 4.340660 4.042953 3.195919 12 C 6.909478 6.812971 2.884601 4.268631 3.796003 13 C 4.692510 6.144396 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964252 1.379831 1.912845 15 C 3.667890 3.697818 2.425959 2.479665 2.925498 16 C 3.524072 2.337960 3.592670 2.811663 3.146607 17 C 4.618405 1.340128 3.980825 4.138834 4.369253 18 C 5.544358 2.408805 3.569267 5.052491 5.324837 19 C 5.745521 3.563024 2.348516 4.834205 5.081098 20 C 5.089533 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858686 3.287812 2.400765 3.209202 22 C 1.744156 4.999241 4.711384 2.897270 3.853171 23 C 1.714746 5.954370 7.090690 4.492334 5.400895 24 C 2.544337 6.145732 6.715011 4.925367 5.887567 25 C 3.990143 7.181797 7.783825 6.380396 7.346503 26 C 4.704102 8.088027 9.118344 7.340033 8.292390 27 C 6.080046 9.175970 10.173197 8.675132 9.634576 28 C 6.766487 9.453893 10.071077 9.150083 10.118594 29 C 6.301430 8.702611 8.888066 8.409935 9.369521 30 C 4.984773 7.547471 7.664586 7.025165 7.983360 31 C 8.200488 10.720365 11.338252 10.581242 11.550127 32 H 7.355249 6.829657 5.304819 4.624436 3.686681 33 H 7.409141 7.283457 2.645082 4.952331 4.634898 34 H 2.936749 2.589537 4.465344 2.442850 2.777726 35 H 6.137805 2.691805 4.500753 6.010278 6.337977 36 H 3.746803 5.601663 3.115537 3.330551 4.068681 37 H 2.445986 6.533578 8.117853 5.261509 6.111751 38 H 4.425633 8.115808 9.442081 7.187686 8.107200 39 H 6.779940 9.955545 11.187292 9.467585 10.414209 40 H 7.129244 9.169696 9.041853 9.034079 9.976861 41 H 4.917898 7.101997 6.741483 6.579985 7.511050 42 H 5.279827 6.503943 2.253532 3.356069 3.545598 43 H 4.721272 6.969429 3.798881 2.592536 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624843 6.143114 0.000000 10 N 15.695938 14.237753 13.665491 7.617284 0.000000 11 C 1.354439 1.321170 2.087827 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192996 14.599600 13 C 3.609695 2.430551 1.454119 4.890617 12.329521 14 C 4.486903 2.878174 2.439436 3.775237 11.375944 15 C 4.932081 3.737512 3.277564 3.613907 11.001284 16 C 5.572768 4.240841 4.210742 4.032205 11.152844 17 C 6.167290 5.196794 5.145759 4.821193 11.389196 18 C 6.428432 5.860435 5.508009 5.077965 11.242623 19 C 5.632044 5.313740 4.699836 5.040473 11.474494 20 C 4.718760 4.221957 3.484202 4.549810 11.525539 21 C 5.785698 4.342544 3.762044 2.408835 9.953410 22 C 7.089236 5.399679 5.043877 1.299943 8.874827 23 C 9.190050 7.252022 7.174731 2.307193 7.768309 24 C 9.305659 7.567483 7.248440 1.377413 6.864475 25 C 10.635562 8.980049 8.574769 2.458903 5.389583 26 C 11.809491 10.034785 9.735400 3.740013 4.831800 27 C 13.046294 11.337760 10.970959 4.878485 3.509017 28 C 13.225432 11.689851 11.177903 5.072498 2.596077 29 C 12.197636 10.807788 10.191625 4.225049 3.510715 30 C 10.868235 9.433802 8.851375 2.839467 4.834405 31 C 14.588763 13.099156 12.550672 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196228 33 H 2.150753 3.226493 2.129907 7.328674 14.507682 34 H 5.889644 4.234807 4.478544 4.133282 11.245704 35 H 7.476211 6.945009 6.585431 5.462176 10.934932 36 H 6.035503 4.889721 4.040665 2.560896 9.709130 37 H 10.047586 8.027831 8.066937 3.350035 7.731949 38 H 11.843731 9.940937 9.778403 4.093738 5.635768 39 H 13.956265 12.175583 11.874110 5.844508 3.486047 40 H 12.523181 11.289856 10.572945 4.860292 3.488925 41 H 10.092459 8.809187 8.125919 2.464088 5.654173 42 H 3.931476 3.305228 2.068794 4.940716 12.119322 43 H 4.148919 2.782560 2.084950 5.094639 12.401771 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617667 1.516418 0.000000 15 C 4.669384 4.121853 2.677887 1.554085 0.000000 16 C 5.076656 5.054664 3.893787 2.587352 1.485037 17 C 5.804676 5.750658 4.986982 3.821155 2.457553 18 C 6.367289 5.878475 5.296793 4.361678 2.818461 19 C 5.790375 4.924665 4.472741 3.852774 2.412781 20 C 4.842349 3.857268 3.148129 2.661753 1.475209 21 C 5.490171 4.794195 2.596799 1.472554 1.574314 22 C 6.620573 6.175857 3.877934 2.617416 2.674255 23 C 8.505921 8.401522 6.079232 4.784841 4.870481 24 C 8.805467 8.377701 6.027456 4.829451 4.733787 25 C 10.207315 9.648564 7.302169 6.183552 5.979421 26 C 11.287301 10.867331 8.478197 7.327592 7.201189 27 C 12.581955 12.060356 9.681332 8.578758 8.381058 28 C 12.897487 12.167671 9.859687 8.845016 8.525962 29 C 11.973641 11.100833 8.876573 7.932150 7.531740 30 C 10.607208 9.795985 7.550122 6.561640 6.195913 31 C 14.298459 13.507457 11.221009 10.243215 9.889701 32 H 1.080210 3.134448 4.462126 4.884480 5.443163 33 H 3.150011 1.080287 2.876186 4.058927 4.419185 34 H 5.158962 5.481570 4.171698 2.768380 2.226661 35 H 7.438317 6.928345 6.317247 5.342631 3.791067 36 H 5.962894 4.893758 2.760786 2.185908 2.209894 37 H 9.275912 9.324068 7.023687 5.725013 5.841736 38 H 11.208074 10.977460 8.574731 7.378824 7.371385 39 H 13.433035 12.999599 10.596327 9.473768 9.322410 40 H 12.409222 11.385432 9.264916 8.416925 7.934600 41 H 9.933495 8.985733 6.839097 5.935699 5.484827 42 H 4.143982 2.665994 1.087397 2.175499 2.896545 43 H 3.893549 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726960 4.044955 3.616469 2.649925 22 C 3.095912 4.133870 4.643438 4.573459 3.880564 23 C 4.720567 5.567117 6.300260 6.604454 6.139454 24 C 4.841456 5.576967 5.999944 6.180780 5.785549 25 C 6.105062 6.668330 6.902504 7.107739 6.857855 26 C 7.184214 7.737126 8.085399 8.398125 8.165715 27 C 8.393861 8.844640 9.059903 9.373616 9.231190 28 C 8.669919 9.021855 9.011157 9.236481 9.178262 29 C 7.809800 8.134462 7.976012 8.089094 8.044960 30 C 6.494069 6.916420 6.853538 6.941256 6.801725 31 C 10.038472 10.319832 10.226143 10.455887 10.464149 32 H 5.612714 6.269269 6.959909 6.533143 5.690500 33 H 5.522175 6.127734 6.006427 4.885309 3.868623 34 H 1.082889 2.109502 3.402440 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160755 3.330644 36 H 3.478941 4.381289 4.359029 3.684828 2.728062 37 H 5.538026 6.326395 7.149650 7.561299 7.141942 38 H 7.236494 7.864384 8.396500 8.771445 8.475806 39 H 9.260492 9.713366 10.000851 10.371277 10.228827 40 H 8.305071 8.541649 8.202115 8.234271 8.265142 41 H 5.936123 6.332349 6.118563 6.072548 5.934854 42 H 4.305812 5.242897 5.254457 4.231881 2.933981 43 H 4.676037 5.872257 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475032 0.000000 26 C 6.097031 4.721655 3.024831 2.507392 1.400824 27 C 7.281677 5.973539 4.407831 3.778585 2.421881 28 C 7.448811 6.305958 5.209430 4.268415 2.793507 29 C 6.486412 5.516680 4.953246 3.764001 2.421446 30 C 5.125061 4.130579 3.771788 2.484877 1.400292 31 C 8.829909 7.726985 6.623696 5.706799 4.231903 32 H 6.320221 7.339355 9.052712 9.475913 10.908692 33 H 4.999402 6.450239 8.783479 8.595310 9.769731 34 H 2.968769 3.076149 4.279150 4.701668 6.052655 35 H 4.842936 5.244580 6.654017 6.264958 6.981846 36 H 1.085542 2.129428 4.483871 3.906918 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944255 38 H 6.291924 4.839893 2.725379 2.734146 2.161375 39 H 8.227241 6.869127 5.071576 4.655328 3.406622 40 H 6.949369 6.155329 5.896409 4.634549 3.406265 41 H 4.466925 3.730117 4.035688 2.673466 2.145541 42 H 2.752522 4.145137 6.480886 6.199316 7.341429 43 H 3.077335 4.102060 6.081187 6.113103 7.381797 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456683 3.724329 32 H 11.926385 13.249437 13.639026 12.769219 11.391954 33 H 11.047011 12.169964 12.157115 11.016452 9.767273 34 H 6.985969 8.266535 8.714474 7.997201 6.665111 35 H 8.114410 8.972886 8.842780 7.825056 6.828437 36 H 6.256486 7.319960 7.303550 6.217670 4.927897 37 H 2.914794 4.248420 5.283668 5.309344 4.310932 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392550 3.873379 3.395354 2.149167 1.083494 42 H 8.599608 9.713041 9.737730 8.653319 7.387275 43 H 8.470735 9.682891 9.934985 9.031903 7.721394 31 32 33 34 35 31 C 0.000000 32 H 15.054179 0.000000 33 H 13.448192 4.165531 0.000000 34 H 10.112838 5.561702 6.092761 0.000000 35 H 9.972581 8.003785 6.997624 4.185578 0.000000 36 H 8.622638 6.889622 4.865451 3.979351 5.083133 37 H 6.626400 9.743006 9.761304 4.968419 7.445117 38 H 4.587856 11.772495 11.255796 6.877773 8.490682 39 H 2.672164 14.060655 13.148273 9.052583 9.897746 40 H 2.673249 13.250266 11.202937 8.612461 7.985606 41 H 4.602988 10.766429 8.885874 6.258023 6.131335 42 H 11.045234 5.193493 2.568673 4.792612 6.215871 43 H 11.294522 4.798116 3.534785 4.763702 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605889 2.255517 0.000000 39 H 8.319478 4.703008 2.462462 0.000000 40 H 6.541002 6.331132 4.957396 4.298186 0.000000 41 H 4.124339 4.781604 4.293615 4.957497 2.485961 42 H 2.492204 7.489581 8.827421 10.680013 8.921713 43 H 3.227043 6.963874 8.499290 10.550139 9.473394 41 42 43 41 H 0.000000 42 H 6.571588 0.000000 43 H 7.097935 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7048952580 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000038 0.000029 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3003. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2118 407. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3003. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1217 342. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001551 -0.000000395 -0.000000068 2 9 -0.000000643 -0.000002030 0.000000397 3 9 -0.000001742 0.000001338 -0.000000025 4 8 0.000001034 0.000000728 -0.000000221 5 1 0.000001129 0.000000925 -0.000000313 6 7 -0.000000626 0.000002521 -0.000000462 7 7 0.000000585 0.000001821 -0.000000410 8 7 -0.000000213 0.000002130 -0.000000320 9 7 0.000000263 -0.000000185 -0.000000067 10 7 -0.000000210 -0.000002286 0.000000348 11 6 0.000000251 0.000001997 -0.000000310 12 6 -0.000000644 0.000002503 -0.000000311 13 6 -0.000000028 0.000002019 -0.000000319 14 6 0.000000291 0.000001219 -0.000000152 15 6 -0.000000537 0.000000156 -0.000000059 16 6 -0.000000297 -0.000000591 0.000000103 17 6 -0.000000836 -0.000001055 0.000000304 18 6 -0.000001781 -0.000001202 0.000000372 19 6 -0.000002144 -0.000000015 0.000000176 20 6 -0.000001388 0.000000491 0.000000092 21 6 -0.000000079 0.000000594 0.000000047 22 6 0.000000524 0.000000085 -0.000000081 23 6 0.000001605 -0.000000985 -0.000000034 24 6 0.000000806 -0.000000778 0.000000011 25 6 0.000000594 -0.000001056 0.000000187 26 6 0.000001274 -0.000001586 0.000000155 27 6 0.000001078 -0.000001751 0.000000237 28 6 0.000000182 -0.000001717 0.000000231 29 6 -0.000000517 -0.000001227 0.000000358 30 6 -0.000000258 -0.000000882 0.000000160 31 6 -0.000000008 -0.000001984 0.000000386 32 1 0.000000608 0.000001893 -0.000000419 33 1 -0.000001351 0.000002898 -0.000000360 34 1 0.000000500 -0.000000768 0.000000073 35 1 -0.000002162 -0.000001599 0.000000515 36 1 -0.000000580 0.000001037 -0.000000163 37 1 0.000002165 -0.000001363 0.000000027 38 1 0.000001949 -0.000001681 0.000000079 39 1 0.000001549 -0.000002229 0.000000215 40 1 -0.000001125 -0.000001097 0.000000294 41 1 -0.000000723 -0.000000531 0.000000146 42 1 -0.000000619 0.000002247 -0.000000328 43 1 0.000000569 0.000002396 -0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002898 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 0.000000100 RMS 0.000000023 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= 7.73D-12 DEPred=-4.72D-11 R=-1.64D-01 Trust test=-1.64D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-4.61009397D-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= 1.60441032D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 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2.04095 0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61854 R40 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 -0.00000 -0.00000 2.64318 R44 2.71818 -0.00000 0.00000 -0.00000 -0.00000 2.71818 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 -0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 0.00000 0.00000 0.00000 0.00000 1.79382 A5 1.91075 -0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27656 -0.00000 0.00000 -0.00000 -0.00000 2.27656 A8 1.95004 -0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 -0.00000 0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A12 1.92560 -0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 -0.00000 0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 -0.00000 0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 -0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90267 A18 1.95982 0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87436 0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97810 0.00000 0.00000 -0.00000 -0.00000 1.97810 A22 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A23 2.00006 -0.00000 0.00000 -0.00000 -0.00000 2.00006 A24 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A25 2.10540 0.00000 0.00000 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3.13688 -0.00000 0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D99 3.12777 -0.00000 0.00000 -0.00000 -0.00000 3.12777 D100 -0.00893 -0.00000 0.00000 -0.00000 -0.00000 -0.00893 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13537 0.00000 0.00000 -0.00000 -0.00000 3.13537 D104 -0.00335 0.00000 0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 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 0.000004 0.000004 NO Predicted change in Energy=-6.011287D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584629 5.330256 7.265211 2 9 0 -1.125415 7.963679 3.821214 3 9 0 3.877720 9.621049 3.833789 4 8 0 3.100381 5.639144 4.899510 5 1 0 3.273669 5.388920 3.970148 6 7 0 5.295559 7.402829 0.961021 7 7 0 4.412870 6.002096 2.487231 8 7 0 4.967167 7.072491 3.096492 9 7 0 2.037914 7.548859 8.475190 10 7 0 -0.336807 9.378612 15.477741 11 6 0 4.632026 6.248132 1.207807 12 6 0 5.484380 7.896137 2.171187 13 6 0 4.926705 7.188449 4.545415 14 6 0 3.519859 6.944318 5.056012 15 6 0 2.407641 8.020049 4.911259 16 6 0 1.048160 7.531987 4.566382 17 6 0 0.103985 8.391355 4.139982 18 6 0 0.340285 9.823171 4.264336 19 6 0 1.629398 10.191011 4.202191 20 6 0 2.656470 9.360466 4.347692 21 6 0 3.044773 7.597283 6.287412 22 6 0 2.261845 6.935265 7.351265 23 6 0 0.958171 5.544109 8.847037 24 6 0 1.299528 6.773126 9.341384 25 6 0 0.947519 7.316332 10.666804 26 6 0 0.338416 6.517501 11.643108 27 6 0 0.004391 7.043556 12.880762 28 6 0 0.282817 8.386620 13.160062 29 6 0 0.896326 9.193158 12.195956 30 6 0 1.224945 8.657235 10.959775 31 6 0 -0.060417 8.936576 14.444089 32 1 0 4.301022 5.570795 0.434176 33 1 0 5.970555 8.826975 2.424553 34 1 0 0.817716 6.479359 4.673703 35 1 0 -0.478027 10.458587 4.597189 36 1 0 3.667902 8.390605 6.688352 37 1 0 0.377296 4.763380 9.315540 38 1 0 0.129719 5.472121 11.442452 39 1 0 -0.466046 6.422478 13.634620 40 1 0 1.110243 10.232248 12.419972 41 1 0 1.700134 9.271585 10.204309 42 1 0 5.298542 8.173773 4.816165 43 1 0 5.571031 6.420324 4.982504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112765 0.000000 3 F 5.953472 5.270521 0.000000 4 O 2.826563 4.942018 4.194710 0.000000 5 H 3.703207 5.099363 4.277195 0.977934 0.000000 6 N 7.603248 7.051536 3.896610 4.841600 4.147133 7 N 5.592799 6.024941 3.898260 2.770099 1.967944 8 N 5.644038 6.199918 2.868040 2.964835 2.542759 9 N 2.567434 5.642536 5.405688 4.190625 5.146634 10 N 9.355573 11.768541 12.385581 11.734430 12.703459 11 C 6.842607 6.551421 4.340661 4.042954 3.195920 12 C 6.909478 6.812969 2.884601 4.268632 3.796004 13 C 4.692509 6.144396 2.743051 2.420989 2.510332 14 C 3.351249 4.913491 2.964251 1.379832 1.912845 15 C 3.667891 3.697818 2.425959 2.479664 2.925497 16 C 3.524074 2.337960 3.592671 2.811662 3.146605 17 C 4.618408 1.340128 3.980826 4.138833 4.369251 18 C 5.544359 2.408805 3.569267 5.052490 5.324835 19 C 5.745522 3.563024 2.348516 4.834205 5.081097 20 C 5.089533 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858687 3.287810 2.400765 3.209202 22 C 1.744156 4.999242 4.711382 2.897270 3.853170 23 C 1.714746 5.954372 7.090688 4.492334 5.400894 24 C 2.544337 6.145734 6.715009 4.925366 5.887567 25 C 3.990143 7.181797 7.783823 6.380396 7.346503 26 C 4.704103 8.088032 9.118341 7.340033 8.292390 27 C 6.080046 9.175974 10.173194 8.675132 9.634576 28 C 6.766487 9.453892 10.071073 9.150083 10.118593 29 C 6.301430 8.702606 8.888062 8.409935 9.369521 30 C 4.984773 7.547467 7.664583 7.025165 7.983360 31 C 8.200488 10.720364 11.338249 10.581242 11.550127 32 H 7.355249 6.829651 5.304820 4.624437 3.686683 33 H 7.409140 7.283456 2.645082 4.952331 4.634898 34 H 2.936751 2.589537 4.465344 2.442849 2.777724 35 H 6.137806 2.691805 4.500753 6.010278 6.337975 36 H 3.746803 5.601663 3.115533 3.330552 4.068681 37 H 2.445986 6.533580 8.117852 5.261509 6.111750 38 H 4.425633 8.115817 9.442079 7.187685 8.107199 39 H 6.779940 9.955552 11.187290 9.467585 10.414209 40 H 7.129244 9.169689 9.041849 9.034080 9.976861 41 H 4.917897 7.101989 6.741478 6.579986 7.511050 42 H 5.279826 6.503943 2.253532 3.356069 3.545598 43 H 4.721271 6.969428 3.798880 2.592535 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624843 6.143114 0.000000 10 N 15.695937 14.237754 13.665492 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431145 12 C 1.320421 2.198957 1.342420 7.192995 14.599600 13 C 3.609695 2.430552 1.454119 4.890618 12.329522 14 C 4.486903 2.878174 2.439436 3.775237 11.375944 15 C 4.932080 3.737510 3.277563 3.613907 11.001283 16 C 5.572766 4.240838 4.210740 4.032205 11.152843 17 C 6.167286 5.196790 5.145756 4.821194 11.389194 18 C 6.428428 5.860432 5.508006 5.077965 11.242621 19 C 5.632041 5.313738 4.699834 5.040473 11.474492 20 C 4.718759 4.221955 3.484200 4.549809 11.525537 21 C 5.785697 4.342543 3.762044 2.408835 9.953410 22 C 7.089235 5.399679 5.043876 1.299943 8.874827 23 C 9.190050 7.252022 7.174731 2.307193 7.768309 24 C 9.305659 7.567483 7.248439 1.377413 6.864475 25 C 10.635562 8.980049 8.574769 2.458903 5.389583 26 C 11.809491 10.034784 9.735399 3.740013 4.831800 27 C 13.046294 11.337760 10.970958 4.878485 3.509017 28 C 13.225432 11.689851 11.177903 5.072498 2.596077 29 C 12.197636 10.807789 10.191625 4.225049 3.510715 30 C 10.868235 9.433802 8.851376 2.839467 4.834405 31 C 14.588762 13.099157 12.550672 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196227 33 H 2.150754 3.226493 2.129907 7.328673 14.507682 34 H 5.889642 4.234804 4.478543 4.133282 11.245703 35 H 7.476207 6.945006 6.585429 5.462176 10.934930 36 H 6.035503 4.889721 4.040665 2.560896 9.709130 37 H 10.047587 8.027831 8.066937 3.350035 7.731949 38 H 11.843730 9.940937 9.778401 4.093738 5.635768 39 H 13.956264 12.175583 11.874109 5.844507 3.486047 40 H 12.523180 11.289856 10.572947 4.860293 3.488925 41 H 10.092458 8.809187 8.125920 2.464088 5.654173 42 H 3.931476 3.305228 2.068794 4.940716 12.119323 43 H 4.148919 2.782560 2.084950 5.094641 12.401775 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617667 1.516418 0.000000 15 C 4.669383 4.121853 2.677888 1.554085 0.000000 16 C 5.076654 5.054663 3.893786 2.587352 1.485037 17 C 5.804672 5.750656 4.986981 3.821155 2.457553 18 C 6.367285 5.878473 5.296792 4.361678 2.818460 19 C 5.790372 4.924663 4.472741 3.852774 2.412782 20 C 4.842347 3.857267 3.148130 2.661753 1.475209 21 C 5.490170 4.794194 2.596799 1.472554 1.574314 22 C 6.620573 6.175857 3.877934 2.617416 2.674255 23 C 8.505921 8.401522 6.079232 4.784841 4.870481 24 C 8.805467 8.377700 6.027456 4.829450 4.733787 25 C 10.207315 9.648564 7.302170 6.183552 5.979421 26 C 11.287301 10.867330 8.478197 7.327591 7.201190 27 C 12.581955 12.060355 9.681332 8.578757 8.381058 28 C 12.897487 12.167670 9.859688 8.845016 8.525961 29 C 11.973641 11.100833 8.876576 7.932151 7.531738 30 C 10.607208 9.795985 7.550124 6.561641 6.195912 31 C 14.298458 13.507457 11.221010 10.243215 9.889701 32 H 1.080210 3.134448 4.462126 4.884481 5.443161 33 H 3.150011 1.080287 2.876186 4.058926 4.419184 34 H 5.158959 5.481569 4.171697 2.768380 2.226661 35 H 7.438312 6.928343 6.317247 5.342630 3.791067 36 H 5.962894 4.893758 2.760786 2.185908 2.209894 37 H 9.275912 9.324068 7.023686 5.725013 5.841736 38 H 11.208074 10.977458 8.574728 7.378823 7.371387 39 H 13.433035 12.999597 10.596326 9.473768 9.322411 40 H 12.409221 11.385432 9.264920 8.416925 7.934597 41 H 9.933495 8.985734 6.839101 5.935700 5.484824 42 H 4.143982 2.665994 1.087397 2.175499 2.896546 43 H 3.893549 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726960 4.044955 3.616469 2.649925 22 C 3.095913 4.133871 4.643438 4.573459 3.880563 23 C 4.720568 5.567118 6.300262 6.604455 6.139454 24 C 4.841456 5.576968 5.999945 6.180781 5.785549 25 C 6.105062 6.668330 6.902504 7.107739 6.857854 26 C 7.184216 7.737130 8.085402 8.398128 8.165716 27 C 8.393863 8.844643 9.059905 9.373618 9.231190 28 C 8.669918 9.021854 9.011156 9.236480 9.178260 29 C 7.809798 8.134458 7.976007 8.089090 8.044958 30 C 6.494067 6.916416 6.853534 6.941252 6.801723 31 C 10.038471 10.319830 10.226141 10.455885 10.464147 32 H 5.612710 6.269265 6.959904 6.533139 5.690498 33 H 5.522174 6.127732 6.006425 4.885308 3.868622 34 H 1.082889 2.109502 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381289 4.359029 3.684828 2.728060 37 H 5.538027 6.326397 7.149651 7.561301 7.141942 38 H 7.236499 7.864391 8.396506 8.771449 8.475807 39 H 9.260495 9.713370 10.000855 10.371279 10.228827 40 H 8.305066 8.541643 8.202108 8.234266 8.265138 41 H 5.936117 6.332342 6.118555 6.072542 5.934849 42 H 4.305813 5.242898 5.254458 4.231882 2.933982 43 H 4.676036 5.872256 6.281387 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097031 4.721655 3.024831 2.507392 1.400824 27 C 7.281676 5.973539 4.407831 3.778585 2.421881 28 C 7.448811 6.305958 5.209430 4.268415 2.793507 29 C 6.486412 5.516680 4.953246 3.764001 2.421446 30 C 5.125061 4.130580 3.771788 2.484877 1.400292 31 C 8.829909 7.726985 6.623696 5.706799 4.231903 32 H 6.320220 7.339355 9.052712 9.475913 10.908692 33 H 4.999402 6.450239 8.783479 8.595309 9.769731 34 H 2.968770 3.076150 4.279151 4.701669 6.052655 35 H 4.842936 5.244580 6.654018 6.264959 6.981846 36 H 1.085542 2.129428 4.483871 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944255 38 H 6.291923 4.839893 2.725380 2.734146 2.161374 39 H 8.227241 6.869126 5.071576 4.655328 3.406622 40 H 6.949369 6.155329 5.896408 4.634549 3.406265 41 H 4.466926 3.730117 4.035688 2.673466 2.145541 42 H 2.752522 4.145137 6.480885 6.199317 7.341429 43 H 3.077336 4.102061 6.081187 6.113104 7.381799 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249437 13.639026 12.769219 11.391953 33 H 11.047009 12.169963 12.157114 11.016452 9.767274 34 H 6.985971 8.266537 8.714474 7.997198 6.665109 35 H 8.114413 8.972889 8.842778 7.825050 6.828431 36 H 6.256485 7.319959 7.303551 6.217671 4.927899 37 H 2.914795 4.248420 5.283668 5.309343 4.310931 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599607 9.713040 9.737731 8.653321 7.387277 43 H 8.470735 9.682891 9.934988 9.031908 7.721399 31 32 33 34 35 31 C 0.000000 32 H 15.054178 0.000000 33 H 13.448192 4.165531 0.000000 34 H 10.112837 5.561699 6.092760 0.000000 35 H 9.972579 8.003780 6.997622 4.185578 0.000000 36 H 8.622639 6.889622 4.865450 3.979351 5.083133 37 H 6.626400 9.743006 9.761304 4.968421 7.445119 38 H 4.587856 11.772495 11.255794 6.877778 8.490690 39 H 2.672164 14.060656 13.148271 9.052587 9.897751 40 H 2.673248 13.250265 11.202938 8.612458 7.985597 41 H 4.602988 10.766428 8.885875 6.258019 6.131325 42 H 11.045235 5.193493 2.568673 4.792612 6.215872 43 H 11.294526 4.798115 3.534784 4.763701 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605888 2.255518 0.000000 39 H 8.319477 4.703009 2.462462 0.000000 40 H 6.541004 6.331131 4.957396 4.298186 0.000000 41 H 4.124341 4.781603 4.293615 4.957498 2.485962 42 H 2.492205 7.489580 8.827419 10.680012 8.921717 43 H 3.227045 6.963874 8.499287 10.550138 9.473400 41 42 43 41 H 0.000000 42 H 6.571592 0.000000 43 H 7.097942 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049680774 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000002 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2292. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1222 351. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2292. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2484 1733. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 2 cycles NFock= 2 Conv=0.62D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001541 -0.000000408 -0.000000094 2 9 -0.000000644 -0.000002007 0.000000398 3 9 -0.000001742 0.000001340 -0.000000057 4 8 0.000001046 0.000000765 -0.000000200 5 1 0.000001153 0.000000938 -0.000000309 6 7 -0.000000554 0.000002475 -0.000000330 7 7 0.000000564 0.000001815 -0.000000319 8 7 -0.000000084 0.000002171 -0.000000386 9 7 0.000000191 -0.000000202 0.000000053 10 7 -0.000000187 -0.000002264 0.000000410 11 6 0.000000258 0.000002056 -0.000000445 12 6 -0.000000795 0.000002566 -0.000000348 13 6 -0.000000001 0.000001992 -0.000000369 14 6 0.000000267 0.000001113 -0.000000210 15 6 -0.000000552 0.000000263 -0.000000035 16 6 -0.000000198 -0.000000611 0.000000143 17 6 -0.000000866 -0.000001181 0.000000298 18 6 -0.000001796 -0.000001038 0.000000349 19 6 -0.000002004 -0.000000210 0.000000250 20 6 -0.000001477 0.000000545 0.000000056 21 6 -0.000000100 0.000000619 -0.000000059 22 6 0.000000515 0.000000036 -0.000000090 23 6 0.000001592 -0.000000908 0.000000027 24 6 0.000000816 -0.000000754 0.000000067 25 6 0.000000608 -0.000001079 0.000000144 26 6 0.000001263 -0.000001522 0.000000075 27 6 0.000001031 -0.000001957 0.000000156 28 6 0.000000209 -0.000001679 0.000000250 29 6 -0.000000399 -0.000001183 0.000000182 30 6 -0.000000226 -0.000000944 0.000000165 31 6 -0.000000087 -0.000001961 0.000000457 32 1 0.000000610 0.000001869 -0.000000386 33 1 -0.000001363 0.000002842 -0.000000369 34 1 0.000000488 -0.000000753 0.000000082 35 1 -0.000002215 -0.000001591 0.000000518 36 1 -0.000000564 0.000001028 -0.000000139 37 1 0.000002176 -0.000001356 0.000000010 38 1 0.000001929 -0.000001658 0.000000095 39 1 0.000001535 -0.000002229 0.000000246 40 1 -0.000001118 -0.000001064 0.000000319 41 1 -0.000000745 -0.000000540 0.000000191 42 1 -0.000000627 0.000002240 -0.000000329 43 1 0.000000550 0.000002422 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002842 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 0.000000119 RMS 0.000000030 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= 1.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.97823953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441035D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002790 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 0.00000 0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05488 -0.00000 0.00000 0.00000 0.00000 2.05488 R20 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 -0.00000 0.00000 0.00000 0.00000 2.93679 R22 2.78272 -0.00000 0.00000 0.00000 0.00000 2.78272 R23 2.80631 -0.00000 0.00000 0.00000 0.00000 2.80631 R24 2.78774 -0.00000 0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 0.00000 0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 0.00000 0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 0.00000 0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 -0.00000 0.00000 -0.00000 -0.00000 2.51117 R32 2.79208 0.00000 0.00000 0.00000 0.00000 2.79208 R33 2.05138 -0.00000 0.00000 -0.00000 -0.00000 2.05138 R34 2.58512 -0.00000 0.00000 0.00000 0.00000 2.58512 R35 2.04095 -0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 -0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61854 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 -0.00000 -0.00000 2.71818 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 -0.00000 0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 0.00000 0.00000 0.00000 0.00000 1.79422 A4 1.79382 0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A7 2.27656 0.00000 0.00000 0.00000 0.00000 2.27656 A8 1.95004 0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 -0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 -0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90267 -0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 -0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 -0.00000 0.00000 -0.00000 -0.00000 1.87436 A20 1.91286 0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97810 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 -0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00006 -0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A26 2.03678 0.00000 0.00000 0.00000 0.00000 2.03678 A27 2.14578 -0.00000 0.00000 0.00000 0.00000 2.14578 A28 1.94370 0.00000 0.00000 -0.00000 -0.00000 1.94369 A29 2.07743 -0.00000 0.00000 -0.00000 -0.00000 2.07743 A30 2.10561 0.00000 0.00000 0.00000 0.00000 2.10561 A31 2.10121 0.00000 0.00000 0.00000 0.00000 2.10121 A32 2.08434 -0.00000 0.00000 0.00000 0.00000 2.08434 A33 2.09755 0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11192 0.00000 0.00000 0.00000 0.00000 2.11192 A35 2.07472 0.00000 0.00000 -0.00000 -0.00000 2.07472 A36 2.07919 -0.00000 0.00000 0.00000 0.00000 2.07919 A37 2.00572 -0.00000 0.00000 -0.00000 -0.00000 2.00572 A38 2.06932 0.00000 0.00000 0.00000 0.00000 2.06932 A39 2.18519 0.00000 0.00000 0.00000 0.00000 2.18519 A40 2.17251 0.00000 0.00000 0.00000 0.00000 2.17251 A41 2.06380 -0.00000 0.00000 0.00000 0.00000 2.06380 A42 2.13735 0.00000 0.00000 0.00000 0.00000 2.13735 A43 2.07072 -0.00000 0.00000 -0.00000 -0.00000 2.07072 A44 2.18266 0.00000 0.00000 -0.00000 -0.00000 2.18266 A45 2.03501 -0.00000 0.00000 0.00000 0.00000 2.03501 A46 2.13563 -0.00000 0.00000 -0.00000 -0.00000 2.13563 A47 1.93790 0.00000 0.00000 0.00000 0.00000 1.93790 A48 1.94516 0.00000 0.00000 -0.00000 -0.00000 1.94516 A49 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A50 2.19265 0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A52 1.93290 0.00000 0.00000 0.00000 0.00000 1.93290 A53 2.10192 -0.00000 0.00000 -0.00000 -0.00000 2.10192 A54 2.24836 -0.00000 0.00000 0.00000 0.00000 2.24836 A55 1.99598 0.00000 0.00000 -0.00000 -0.00000 1.99598 A56 2.07785 0.00000 0.00000 -0.00000 -0.00000 2.07785 A57 2.20933 -0.00000 0.00000 0.00000 0.00000 2.20933 A58 2.11767 -0.00000 0.00000 0.00000 0.00000 2.11767 A59 2.08675 -0.00000 0.00000 0.00000 0.00000 2.08675 A60 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A61 2.10694 0.00000 0.00000 0.00000 0.00000 2.10694 A62 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A63 2.07683 -0.00000 0.00000 -0.00000 -0.00000 2.07683 A64 2.08809 -0.00000 0.00000 0.00000 0.00000 2.08809 A65 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A66 2.09121 -0.00000 0.00000 -0.00000 -0.00000 2.09121 A67 2.09784 -0.00000 0.00000 -0.00000 -0.00000 2.09784 A68 2.09152 0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08921 -0.00000 0.00000 0.00000 0.00000 2.08921 A71 2.09062 0.00000 0.00000 -0.00000 -0.00000 2.09062 A72 2.10335 0.00000 0.00000 -0.00000 -0.00000 2.10335 A73 2.10550 0.00000 0.00000 0.00000 0.00000 2.10550 A74 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A75 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A76 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 A77 3.14170 0.00000 0.00000 0.00000 0.00000 3.14170 D1 0.01073 0.00000 0.00000 -0.00000 -0.00000 0.01073 D2 3.14028 0.00000 0.00000 0.00000 0.00000 3.14028 D3 -0.01208 -0.00000 0.00000 0.00000 0.00000 -0.01207 D4 3.12482 -0.00000 0.00000 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D23 2.27573 -0.00000 0.00000 -0.00000 -0.00000 2.27573 D24 0.12576 -0.00000 0.00000 -0.00000 -0.00000 0.12576 D25 -1.95252 -0.00000 0.00000 -0.00000 -0.00000 -1.95252 D26 -0.00618 -0.00000 0.00000 -0.00000 -0.00000 -0.00618 D27 -3.13645 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D28 -0.00354 -0.00000 0.00000 0.00000 0.00000 -0.00354 D29 -3.13754 -0.00000 0.00000 -0.00000 -0.00000 -3.13754 D30 1.19229 -0.00000 0.00000 -0.00000 -0.00000 1.19229 D31 -1.31899 -0.00000 0.00000 -0.00001 -0.00001 -1.31899 D32 -2.62186 -0.00000 0.00000 -0.00000 -0.00000 -2.62186 D33 -2.98396 -0.00000 0.00000 -0.00000 -0.00000 -2.98397 D34 0.78794 0.00000 0.00000 -0.00001 -0.00001 0.78794 D35 -0.51493 -0.00000 0.00000 -0.00000 -0.00000 -0.51493 D36 -0.87998 -0.00000 0.00000 -0.00001 -0.00001 -0.87998 D37 2.89193 -0.00000 0.00000 -0.00001 -0.00001 2.89192 D38 1.58906 -0.00000 0.00000 -0.00001 -0.00001 1.58905 D39 -0.04480 0.00000 0.00000 0.00000 0.00000 -0.04479 D40 -2.56289 0.00000 0.00000 0.00000 0.00000 -2.56288 D41 2.45534 0.00000 0.00000 0.00000 0.00000 2.45534 D42 -0.06275 0.00000 0.00000 0.00001 0.00001 -0.06275 D43 0.07343 -0.00000 0.00000 -0.00000 -0.00000 0.07343 D44 2.66200 -0.00000 0.00000 -0.00000 -0.00000 2.66200 D45 -2.38777 -0.00000 0.00000 -0.00000 -0.00000 -2.38777 D46 0.20081 -0.00000 0.00000 -0.00000 -0.00000 0.20080 D47 -2.88887 0.00000 0.00000 -0.00000 -0.00000 -2.88887 D48 0.26727 0.00000 0.00000 -0.00000 -0.00000 0.26727 D49 -0.30135 -0.00000 0.00000 -0.00000 -0.00000 -0.30136 D50 2.85479 -0.00000 0.00000 -0.00000 -0.00000 2.85479 D51 2.27230 0.00000 0.00000 -0.00000 -0.00000 2.27230 D52 -0.85474 0.00000 0.00000 -0.00000 -0.00000 -0.85474 D53 0.09960 0.00000 0.00000 0.00001 0.00001 0.09960 D54 3.08419 0.00000 0.00000 0.00000 0.00000 3.08419 D55 -2.44746 0.00000 0.00000 0.00001 0.00001 -2.44746 D56 0.53713 0.00000 0.00000 0.00000 0.00000 0.53713 D57 1.27250 0.00000 0.00000 0.00001 0.00001 1.27251 D58 -2.02609 0.00000 0.00000 0.00000 0.00000 -2.02609 D59 -0.19294 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-0.00000 -0.00000 1.17457 D78 -1.97973 -0.00000 0.00000 -0.00000 -0.00000 -1.97973 D79 -2.75467 -0.00000 0.00000 -0.00000 -0.00000 -2.75467 D80 0.37421 -0.00000 0.00000 -0.00000 -0.00000 0.37421 D81 0.01156 0.00000 0.00000 -0.00000 -0.00000 0.01156 D82 -3.13829 0.00000 0.00000 0.00000 0.00000 -3.13829 D83 -3.12483 -0.00000 0.00000 -0.00001 -0.00001 -3.12484 D84 0.00850 -0.00000 0.00000 -0.00000 -0.00000 0.00850 D85 -3.00777 -0.00000 0.00000 -0.00004 -0.00004 -3.00781 D86 0.13454 -0.00000 0.00000 -0.00004 -0.00004 0.13449 D87 0.14243 -0.00000 0.00000 -0.00005 -0.00005 0.14239 D88 -2.99845 -0.00000 0.00000 -0.00005 -0.00005 -2.99850 D89 -3.13342 -0.00000 0.00000 -0.00000 -0.00000 -3.13342 D90 0.01829 -0.00000 0.00000 -0.00001 -0.00001 0.01828 D91 0.00747 0.00000 0.00000 -0.00000 -0.00000 0.00746 D92 -3.12401 -0.00000 0.00000 -0.00001 -0.00001 -3.12402 D93 3.13493 0.00000 0.00000 0.00000 0.00000 3.13493 D94 -0.00541 0.00000 0.00000 0.00000 0.00000 -0.00541 D95 -0.00597 0.00000 0.00000 0.00000 0.00000 -0.00597 D96 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D99 3.12777 -0.00000 0.00000 0.00000 0.00000 3.12777 D100 -0.00893 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13537 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 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 0.000028 0.000004 NO Predicted change in Energy=-1.068168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584635 5.330258 7.265211 2 9 0 -1.125424 7.963657 3.821220 3 9 0 3.877699 9.621052 3.833767 4 8 0 3.100390 5.639148 4.899513 5 1 0 3.273684 5.388921 3.970152 6 7 0 5.295567 7.402824 0.961021 7 7 0 4.412884 6.002094 2.487238 8 7 0 4.967171 7.072498 3.096493 9 7 0 2.037912 7.548864 8.475189 10 7 0 -0.336794 9.378608 15.477747 11 6 0 4.632042 6.248123 1.207813 12 6 0 5.484379 7.896143 2.171185 13 6 0 4.926704 7.188465 4.545416 14 6 0 3.519859 6.944325 5.056011 15 6 0 2.407635 8.020049 4.911255 16 6 0 1.048155 7.531979 4.566383 17 6 0 0.103975 8.391341 4.139984 18 6 0 0.340267 9.823158 4.264333 19 6 0 1.629377 10.191003 4.202184 20 6 0 2.656454 9.360465 4.347682 21 6 0 3.044769 7.597291 6.287409 22 6 0 2.261845 6.935270 7.351263 23 6 0 0.958178 5.544109 8.847037 24 6 0 1.299529 6.773129 9.341384 25 6 0 0.947520 7.316333 10.666804 26 6 0 0.338372 6.517515 11.643091 27 6 0 0.004350 7.043568 12.880746 28 6 0 0.282823 8.386618 13.160065 29 6 0 0.896374 9.193144 12.195976 30 6 0 1.224991 8.657223 10.959793 31 6 0 -0.060408 8.936573 14.444093 32 1 0 4.301046 5.570779 0.434186 33 1 0 5.970547 8.826986 2.424545 34 1 0 0.817718 6.479349 4.673706 35 1 0 -0.478048 10.458571 4.597186 36 1 0 3.667894 8.390616 6.688348 37 1 0 0.377310 4.763375 9.315542 38 1 0 0.129635 5.472146 11.442419 39 1 0 -0.466121 6.422500 13.634590 40 1 0 1.110327 10.232224 12.420006 41 1 0 1.700213 9.271564 10.204341 42 1 0 5.298531 8.173795 4.816160 43 1 0 5.571036 6.420349 4.982512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112758 0.000000 3 F 5.953474 5.270517 0.000000 4 O 2.826562 4.942021 4.194709 0.000000 5 H 3.703207 5.099372 4.277191 0.977934 0.000000 6 N 7.603247 7.051553 3.896609 4.841598 4.147130 7 N 5.592797 6.024956 3.898258 2.770097 1.967941 8 N 5.644038 6.199928 2.868039 2.964835 2.542757 9 N 2.567434 5.642533 5.405698 4.190625 5.146634 10 N 9.355574 11.768545 12.385596 11.734429 12.703460 11 C 6.842605 6.551440 4.340658 4.042952 3.195917 12 C 6.909477 6.812978 2.884599 4.268631 3.796000 13 C 4.692509 6.144399 2.743052 2.420990 2.510331 14 C 3.351249 4.913492 2.964253 1.379831 1.912845 15 C 3.667889 3.697818 2.425959 2.479665 2.925500 16 C 3.524068 2.337961 3.592669 2.811664 3.146612 17 C 4.618401 1.340128 3.980823 4.138835 4.369259 18 C 5.544355 2.408805 3.569266 5.052493 5.324842 19 C 5.745518 3.563023 2.348516 4.834204 5.081099 20 C 5.089532 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858685 3.287816 2.400766 3.209202 22 C 1.744156 4.999238 4.711389 2.897270 3.853171 23 C 1.714746 5.954364 7.090694 4.492333 5.400894 24 C 2.544337 6.145728 6.715018 4.925366 5.887567 25 C 3.990143 7.181793 7.783834 6.380396 7.346503 26 C 4.704102 8.087997 9.118350 7.340035 8.292392 27 C 6.080046 9.175945 10.173204 8.675133 9.634577 28 C 6.766487 9.453893 10.071087 9.150082 10.118594 29 C 6.301431 8.702635 8.888078 8.409932 9.369520 30 C 4.984774 7.547497 7.664599 7.025162 7.983359 31 C 8.200489 10.720367 11.338263 10.581241 11.550127 32 H 7.355246 6.829673 5.304817 4.624434 3.686679 33 H 7.409141 7.283463 2.645082 4.952330 4.634896 34 H 2.936745 2.589537 4.465342 2.442851 2.777731 35 H 6.137802 2.691805 4.500753 6.010280 6.337982 36 H 3.746802 5.601662 3.115545 3.330551 4.068681 37 H 2.445986 6.533574 8.117856 5.261507 6.111749 38 H 4.425632 8.115755 9.442085 7.187690 8.107203 39 H 6.779940 9.955505 11.187298 9.467588 10.414211 40 H 7.129245 9.169738 9.041868 9.034075 9.976859 41 H 4.917899 7.102048 6.741498 6.579981 7.511048 42 H 5.279827 6.503942 2.253533 3.356070 3.545597 43 H 4.721271 6.969431 3.798881 2.592538 2.714138 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191237 6.624843 6.143114 0.000000 10 N 15.695940 14.237752 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825356 15.431146 12 C 1.320421 2.198957 1.342420 7.192997 14.599601 13 C 3.609695 2.430551 1.454119 4.890616 12.329517 14 C 4.486904 2.878174 2.439437 3.775237 11.375943 15 C 4.932086 3.737516 3.277567 3.613908 11.001287 16 C 5.572775 4.240848 4.210747 4.032204 11.152846 17 C 6.167301 5.196803 5.145766 4.821191 11.389198 18 C 6.428444 5.860444 5.508015 5.077964 11.242628 19 C 5.632054 5.313747 4.699840 5.040473 11.474499 20 C 4.718766 4.221960 3.484204 4.549813 11.525545 21 C 5.785700 4.342544 3.762045 2.408835 9.953410 22 C 7.089237 5.399678 5.043877 1.299943 8.874827 23 C 9.190050 7.252019 7.174731 2.307193 7.768310 24 C 9.305661 7.567482 7.248440 1.377413 6.864476 25 C 10.635564 8.980048 8.574769 2.458903 5.389583 26 C 11.809495 10.034786 9.735405 3.740016 4.831800 27 C 13.046298 11.337761 10.970963 4.878486 3.509018 28 C 13.225435 11.689850 11.177903 5.072498 2.596077 29 C 12.197638 10.807786 10.191620 4.225047 3.510715 30 C 10.868236 9.433799 8.851370 2.839465 4.834405 31 C 14.588766 13.099155 12.550671 6.477383 1.157681 32 H 2.150120 2.100849 3.128380 8.584423 16.196229 33 H 2.150753 3.226493 2.129907 7.328676 14.507684 34 H 5.889650 4.234812 4.478548 4.133280 11.245705 35 H 7.476224 6.945019 6.585438 5.462175 10.934938 36 H 6.035506 4.889721 4.040666 2.560896 9.709129 37 H 10.047585 8.027827 8.066935 3.350035 7.731952 38 H 11.843736 9.940942 9.778413 4.093743 5.635767 39 H 13.956269 12.175586 11.874117 5.844510 3.486047 40 H 12.523182 11.289852 10.572937 4.860289 3.488925 41 H 10.092459 8.809182 8.125910 2.464083 5.654172 42 H 3.931476 3.305228 2.068794 4.940715 12.119319 43 H 4.148919 2.782561 2.084950 5.094635 12.401762 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617668 1.516418 0.000000 15 C 4.669389 4.121856 2.677887 1.554085 0.000000 16 C 5.076664 5.054669 3.893788 2.587353 1.485037 17 C 5.804688 5.750665 4.986983 3.821155 2.457553 18 C 6.367301 5.878482 5.296794 4.361679 2.818461 19 C 5.790384 4.924671 4.472740 3.852773 2.412780 20 C 4.842354 3.857271 3.148129 2.661753 1.475209 21 C 5.490172 4.794196 2.596798 1.472554 1.574313 22 C 6.620573 6.175858 3.877933 2.617416 2.674255 23 C 8.505919 8.401522 6.079231 4.784840 4.870481 24 C 8.805467 8.377702 6.027455 4.829450 4.733788 25 C 10.207316 9.648566 7.302168 6.183552 5.979422 26 C 11.287302 10.867337 8.478205 7.327595 7.201185 27 C 12.581956 12.060361 9.681337 8.578760 8.381054 28 C 12.897488 12.167672 9.859685 8.845016 8.525964 29 C 11.973642 11.100831 8.876563 7.932147 7.531747 30 C 10.607209 9.795983 7.550111 6.561637 6.195922 31 C 14.298460 13.507459 11.221006 10.243214 9.889704 32 H 1.080210 3.134448 4.462126 4.884480 5.443168 33 H 3.150010 1.080287 2.876186 4.058927 4.419187 34 H 5.158968 5.481574 4.171699 2.768380 2.226662 35 H 7.438329 6.928352 6.317248 5.342631 3.791068 36 H 5.962896 4.893760 2.760784 2.185909 2.209894 37 H 9.275909 9.324067 7.023685 5.725012 5.841736 38 H 11.208076 10.977469 8.574746 7.378830 7.371376 39 H 13.433036 12.999606 10.596337 9.473772 9.322403 40 H 12.409222 11.385427 9.264900 8.416920 7.934611 41 H 9.933496 8.985728 6.839078 5.935693 5.484842 42 H 4.143982 2.665994 1.087397 2.175499 2.896543 43 H 3.893549 3.176324 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416991 1.456502 0.000000 19 C 2.746064 2.359980 1.342005 0.000000 20 C 2.444958 2.738155 2.363421 1.328853 0.000000 21 C 2.636790 3.726958 4.044954 3.616467 2.649926 22 C 3.095911 4.133868 4.643436 4.573457 3.880565 23 C 4.720564 5.567113 6.300258 6.604452 6.139455 24 C 4.841454 5.576964 5.999943 6.180780 5.785552 25 C 6.105061 6.668328 6.902504 7.107740 6.857859 26 C 7.184199 7.737104 8.085379 8.398113 8.165712 27 C 8.393849 8.844622 9.059886 9.373606 9.231188 28 C 8.669920 9.021856 9.011160 9.236485 9.178267 29 C 7.809814 8.134482 7.976035 8.089112 8.044973 30 C 6.494085 6.916442 6.853563 6.941275 6.801739 31 C 10.038474 10.319834 10.226147 10.455891 10.464154 32 H 5.612722 6.269283 6.959923 6.533153 5.690506 33 H 5.522178 6.127739 6.006432 4.885314 3.868626 34 H 1.082889 2.109502 3.402441 3.828511 3.433376 35 H 3.300786 2.195729 1.088200 2.160755 3.330645 36 H 3.478941 4.381288 4.359029 3.684828 2.728064 37 H 5.538024 6.326393 7.149649 7.561299 7.141943 38 H 7.236467 7.864344 8.396463 8.771422 8.475796 39 H 9.260473 9.713336 10.000823 10.371259 10.228821 40 H 8.305094 8.541684 8.202154 8.234301 8.265161 41 H 5.936153 6.332393 6.118611 6.072584 5.934876 42 H 4.305811 5.242896 5.254455 4.231877 2.933978 43 H 4.676038 5.872258 6.281388 5.510300 4.188326 21 22 23 24 25 21 C 0.000000 22 C 1.477508 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097034 4.721657 3.024829 2.507392 1.400824 27 C 7.281679 5.973540 4.407830 3.778586 2.421881 28 C 7.448811 6.305959 5.209431 4.268415 2.793507 29 C 6.486410 5.516679 4.953248 3.764001 2.421446 30 C 5.125059 4.130578 3.771790 2.484877 1.400292 31 C 8.829909 7.726985 6.623697 5.706799 4.231903 32 H 6.320222 7.339355 9.052709 9.475912 10.908692 33 H 4.999404 6.450241 8.783480 8.595312 9.769734 34 H 2.968769 3.076147 4.279147 4.701666 6.052653 35 H 4.842934 5.244578 6.654015 6.264956 6.981845 36 H 1.085542 2.129428 4.483871 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291929 4.839897 2.725375 2.734146 2.161375 39 H 8.227245 6.869129 5.071574 4.655328 3.406622 40 H 6.949365 6.155327 5.896412 4.634550 3.406265 41 H 4.466920 3.730114 4.035692 2.673466 2.145541 42 H 2.752521 4.145136 6.480886 6.199317 7.341428 43 H 3.077332 4.102057 6.081185 6.113099 7.381793 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456683 3.724329 32 H 11.926384 13.249436 13.639027 12.769222 11.391956 33 H 11.047019 12.169971 12.157117 11.016449 9.767271 34 H 6.985953 8.266523 8.714475 7.997213 6.665125 35 H 8.114384 8.972865 8.842783 7.825085 6.828467 36 H 6.256492 7.319965 7.303550 6.217663 4.927890 37 H 2.914791 4.248418 5.283671 5.309349 4.310936 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149166 1.083494 42 H 8.599617 9.713048 9.737729 8.653308 7.387263 43 H 8.470745 9.682897 9.934978 9.031883 7.721373 31 32 33 34 35 31 C 0.000000 32 H 15.054180 0.000000 33 H 13.448195 4.165531 0.000000 34 H 10.112839 5.561709 6.092764 0.000000 35 H 9.972586 8.003801 6.997629 4.185579 0.000000 36 H 8.622638 6.889623 4.865454 3.979350 5.083132 37 H 6.626403 9.743002 9.761304 4.968416 7.445117 38 H 4.587856 11.772493 11.255809 6.877746 8.490637 39 H 2.672164 14.060653 13.148283 9.052564 9.897711 40 H 2.673249 13.250269 11.202931 8.612482 7.985654 41 H 4.602988 10.766433 8.885866 6.258049 6.131394 42 H 11.045232 5.193493 2.568674 4.792611 6.215868 43 H 11.294514 4.798116 3.534784 4.763704 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605901 2.255505 0.000000 39 H 8.319486 4.703004 2.462461 0.000000 40 H 6.540991 6.331138 4.957396 4.298186 0.000000 41 H 4.124323 4.781611 4.293615 4.957497 2.485961 42 H 2.492203 7.489580 8.827440 10.680026 8.921695 43 H 3.227038 6.963871 8.499313 10.550153 9.473364 41 42 43 41 H 0.000000 42 H 6.571566 0.000000 43 H 7.097901 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256888 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7047038695 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000025 -0.000022 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3293. Iteration 1 A*A^-1 deviation from orthogonality is 4.01D-15 for 919 280. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1744. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1872 5. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001573 -0.000000450 -0.000000049 2 9 -0.000000583 -0.000002049 0.000000424 3 9 -0.000001733 0.000001361 0.000000013 4 8 0.000001068 0.000000708 -0.000000262 5 1 0.000001092 0.000000915 -0.000000290 6 7 -0.000000829 0.000002690 -0.000000576 7 7 0.000000699 0.000001881 -0.000000567 8 7 -0.000000406 0.000002210 -0.000000347 9 7 0.000000330 -0.000000299 -0.000000137 10 7 -0.000000232 -0.000002331 0.000000262 11 6 0.000000250 0.000001750 -0.000000137 12 6 -0.000000342 0.000002319 -0.000000150 13 6 -0.000000113 0.000001985 -0.000000311 14 6 0.000000335 0.000001409 -0.000000248 15 6 -0.000000527 -0.000000103 -0.000000140 16 6 -0.000000509 -0.000000440 0.000000034 17 6 -0.000000731 -0.000000958 0.000000284 18 6 -0.000001879 -0.000001540 0.000000441 19 6 -0.000002209 0.000000281 0.000000068 20 6 -0.000001277 0.000000432 0.000000166 21 6 -0.000000156 0.000000512 0.000000220 22 6 0.000000434 0.000000160 0.000000048 23 6 0.000001627 -0.000000892 -0.000000135 24 6 0.000000839 -0.000000755 -0.000000030 25 6 0.000000634 -0.000000977 0.000000158 26 6 0.000001284 -0.000001544 0.000000188 27 6 0.000001103 -0.000001477 0.000000393 28 6 0.000000158 -0.000001967 0.000000045 29 6 -0.000000603 -0.000001254 0.000000500 30 6 -0.000000300 -0.000000969 0.000000140 31 6 0.000000033 -0.000001884 0.000000531 32 1 0.000000609 0.000001919 -0.000000480 33 1 -0.000001375 0.000002938 -0.000000358 34 1 0.000000521 -0.000000785 0.000000066 35 1 -0.000002095 -0.000001586 0.000000529 36 1 -0.000000530 0.000001131 -0.000000153 37 1 0.000002119 -0.000001403 0.000000053 38 1 0.000001978 -0.000001778 0.000000067 39 1 0.000001599 -0.000002217 0.000000181 40 1 -0.000001151 -0.000001097 0.000000278 41 1 -0.000000719 -0.000000500 0.000000086 42 1 -0.000000605 0.000002305 -0.000000306 43 1 0.000000617 0.000002353 -0.000000499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002938 RMS 0.000001099 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 0.000000072 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= 2.86D-11 DEPred=-1.07D-11 R=-2.68D+00 Trust test=-2.68D+00 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-7.35493372D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441026D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04145 0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.86562 -0.00000 0.00000 -0.00000 -0.00000 2.86561 R19 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.93679 -0.00000 0.00000 -0.00000 -0.00000 2.93679 R22 2.78272 0.00000 0.00000 0.00000 0.00000 2.78272 R23 2.80631 0.00000 0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 0.00000 0.00000 0.00000 0.00000 2.78774 R25 2.97502 0.00000 0.00000 0.00000 0.00000 2.97502 R26 2.54363 -0.00000 0.00000 -0.00000 -0.00000 2.54363 R27 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 R28 2.75239 -0.00000 0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 0.00000 0.00000 0.00000 0.00000 2.53602 R30 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51117 0.00000 0.00000 0.00000 0.00000 2.51117 R32 2.79208 -0.00000 0.00000 -0.00000 -0.00000 2.79208 R33 2.05138 0.00000 0.00000 0.00000 0.00000 2.05138 R34 2.58512 0.00000 0.00000 -0.00000 -0.00000 2.58512 R35 2.04095 0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61855 R40 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 -0.00000 -0.00000 2.64318 R44 2.71818 0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 -0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 -0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 0.00000 0.00000 0.00000 0.00000 1.79382 A5 1.91075 -0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27656 -0.00000 0.00000 -0.00000 -0.00000 2.27655 A8 1.95004 0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 -0.00000 0.00000 -0.00000 -0.00000 2.00036 A10 2.15819 -0.00000 0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A12 1.92560 -0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 -0.00000 0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 -0.00000 0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90266 A18 1.95982 0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87436 0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97810 -0.00000 0.00000 -0.00000 -0.00000 1.97809 A22 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A23 2.00006 0.00000 0.00000 -0.00000 -0.00000 2.00005 A24 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A25 2.10540 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.13687 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D99 3.12777 -0.00000 0.00000 -0.00001 -0.00001 3.12776 D100 -0.00892 -0.00000 0.00000 -0.00001 -0.00001 -0.00893 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13537 D104 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000313 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.997395D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584606 5.330261 7.265204 2 9 0 -1.125409 7.963701 3.821205 3 9 0 3.877734 9.621050 3.833805 4 8 0 3.100373 5.639141 4.899508 5 1 0 3.273659 5.388917 3.970145 6 7 0 5.295560 7.402827 0.961023 7 7 0 4.412872 6.002089 2.487230 8 7 0 4.967166 7.072484 3.096493 9 7 0 2.037914 7.548856 8.475190 10 7 0 -0.336803 9.378610 15.477743 11 6 0 4.632029 6.248128 1.207806 12 6 0 5.484382 7.896132 2.171192 13 6 0 4.926704 7.188437 4.545417 14 6 0 3.519857 6.944314 5.056012 15 6 0 2.407644 8.020048 4.911257 16 6 0 1.048161 7.531995 4.566375 17 6 0 0.103992 8.391370 4.139978 18 6 0 0.340299 9.823183 4.264341 19 6 0 1.629413 10.191019 4.202199 20 6 0 2.656480 9.360468 4.347699 21 6 0 3.044771 7.597278 6.287412 22 6 0 2.261838 6.935263 7.351263 23 6 0 0.958151 5.544115 8.847030 24 6 0 1.299521 6.773127 9.341382 25 6 0 0.947517 7.316332 10.666804 26 6 0 0.338459 6.517488 11.643125 27 6 0 0.004435 7.043543 12.880780 28 6 0 0.282819 8.386618 13.160063 29 6 0 0.896284 9.193169 12.195940 30 6 0 1.224901 8.657246 10.959757 31 6 0 -0.060413 8.936575 14.444090 32 1 0 4.301027 5.570794 0.434172 33 1 0 5.970553 8.826971 2.424561 34 1 0 0.817713 6.479367 4.673689 35 1 0 -0.478010 10.458601 4.597198 36 1 0 3.667902 8.390598 6.688354 37 1 0 0.377263 4.763393 9.315530 38 1 0 0.129801 5.472097 11.442483 39 1 0 -0.465965 6.422455 13.634652 40 1 0 1.110169 10.232268 12.419942 41 1 0 1.700058 9.271606 10.204278 42 1 0 5.298547 8.173758 4.816171 43 1 0 5.571025 6.420307 4.982503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112761 0.000000 3 F 5.953470 5.270522 0.000000 4 O 2.826565 4.942019 4.194712 0.000000 5 H 3.703208 5.099363 4.277200 0.977934 0.000000 6 N 7.603249 7.051529 3.896615 4.841601 4.147135 7 N 5.592806 6.024946 3.898271 2.770103 1.967949 8 N 5.644041 6.199915 2.868044 2.964836 2.542760 9 N 2.567434 5.642543 5.405681 4.190625 5.146633 10 N 9.355572 11.768549 12.385572 11.734430 12.703460 11 C 6.842611 6.551423 4.340672 4.042956 3.195924 12 C 6.909479 6.812961 2.884604 4.268631 3.796004 13 C 4.692513 6.144395 2.743052 2.420989 2.510332 14 C 3.351252 4.913491 2.964251 1.379832 1.912846 15 C 3.667890 3.697818 2.425958 2.479663 2.925496 16 C 3.524072 2.337960 3.592672 2.811662 3.146604 17 C 4.618403 1.340128 3.980827 4.138834 4.369251 18 C 5.544351 2.408805 3.569267 5.052489 5.324835 19 C 5.745518 3.563025 2.348516 4.834207 5.081100 20 C 5.089530 4.065813 1.350353 3.788114 4.036914 21 C 2.868366 4.858687 3.287806 2.400765 3.209202 22 C 1.744156 4.999243 4.711378 2.897270 3.853171 23 C 1.714746 5.954371 7.090683 4.492336 5.400896 24 C 2.544337 6.145739 6.715002 4.925367 5.887567 25 C 3.990143 7.181806 7.783815 6.380396 7.346503 26 C 4.704103 8.088070 9.118336 7.340030 8.292388 27 C 6.080047 9.176009 10.173188 8.675130 9.634574 28 C 6.766486 9.453900 10.071064 9.150082 10.118593 29 C 6.301429 8.702587 8.888050 8.409937 9.369522 30 C 4.984772 7.547443 7.664571 7.025168 7.983362 31 C 8.200488 10.720373 11.338239 10.581242 11.550127 32 H 7.355256 6.829656 5.304832 4.624442 3.686688 33 H 7.409139 7.283442 2.645075 4.952329 4.634898 34 H 2.936754 2.589537 4.465345 2.442848 2.777719 35 H 6.137794 2.691805 4.500752 6.010275 6.337974 36 H 3.746804 5.601662 3.115524 3.330552 4.068682 37 H 2.445987 6.533575 8.117847 5.261512 6.111753 38 H 4.425634 8.115880 9.442076 7.187678 8.107194 39 H 6.779941 9.955604 11.187285 9.467581 10.414206 40 H 7.129242 9.169651 9.041834 9.034084 9.976864 41 H 4.917895 7.101937 6.741463 6.579991 7.511053 42 H 5.279829 6.503945 2.253531 3.356069 3.545599 43 H 4.721277 6.969427 3.798881 2.592534 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624846 6.143113 0.000000 10 N 15.695935 14.237757 13.665491 7.617284 0.000000 11 C 1.354439 1.321170 2.087827 7.825356 15.431147 12 C 1.320421 2.198957 1.342420 7.192992 14.599596 13 C 3.609695 2.430552 1.454119 4.890617 12.329522 14 C 4.486902 2.878177 2.439435 3.775236 11.375944 15 C 4.932075 3.737514 3.277560 3.613910 11.001286 16 C 5.572759 4.240841 4.210737 4.032212 11.152850 17 C 6.167280 5.196795 5.145754 4.821198 11.389199 18 C 6.428424 5.860438 5.508005 5.077963 11.242619 19 C 5.632039 5.313747 4.699835 5.040472 11.474489 20 C 4.718757 4.221963 3.484201 4.549807 11.525534 21 C 5.785696 4.342547 3.762044 2.408834 9.953409 22 C 7.089234 5.399683 5.043877 1.299943 8.874827 23 C 9.190051 7.252027 7.174733 2.307193 7.768308 24 C 9.305657 7.567487 7.248439 1.377413 6.864475 25 C 10.635560 8.980053 8.574768 2.458903 5.389583 26 C 11.809487 10.034784 9.735392 3.740010 4.831800 27 C 13.046290 11.337761 10.970952 4.878483 3.509017 28 C 13.225429 11.689854 11.177902 5.072498 2.596077 29 C 12.197635 10.807795 10.191630 4.225052 3.510715 30 C 10.868234 9.433809 8.851381 2.839470 4.834405 31 C 14.588760 13.099160 12.550671 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584426 16.196232 33 H 2.150754 3.226493 2.129907 7.328667 14.507674 34 H 5.889633 4.234804 4.478537 4.133293 11.245715 35 H 7.476204 6.945012 6.585427 5.462171 10.934924 36 H 6.035501 4.889724 4.040665 2.560894 9.709129 37 H 10.047588 8.027838 8.066940 3.350035 7.731946 38 H 11.843723 9.940933 9.778388 4.093732 5.635768 39 H 13.956259 12.175582 11.874100 5.844505 3.486046 40 H 12.523181 11.289865 10.572954 4.860296 3.488926 41 H 10.092459 8.809197 8.125930 2.464094 5.654173 42 H 3.931476 3.305229 2.068794 4.940714 12.119322 43 H 4.148919 2.782556 2.084949 5.094641 12.401776 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065746 3.617665 1.516418 0.000000 15 C 4.669383 4.121847 2.677887 1.554084 0.000000 16 C 5.076653 5.054656 3.893786 2.587352 1.485037 17 C 5.804673 5.750649 4.986981 3.821155 2.457552 18 C 6.367289 5.878468 5.296792 4.361676 2.818459 19 C 5.790379 4.924661 4.472743 3.852774 2.412783 20 C 4.842353 3.857265 3.148131 2.661753 1.475209 21 C 5.490172 4.794192 2.596800 1.472554 1.574315 22 C 6.620575 6.175855 3.877935 2.617417 2.674256 23 C 8.505925 8.401521 6.079234 4.784842 4.870481 24 C 8.805469 8.377698 6.027456 4.829451 4.733789 25 C 10.207317 9.648561 7.302169 6.183552 5.979423 26 C 11.287302 10.867322 8.478186 7.327587 7.201199 27 C 12.581956 12.060348 9.681322 8.578754 8.381066 28 C 12.897488 12.167667 9.859687 8.845015 8.525963 29 C 11.973644 11.100834 8.876584 7.932153 7.531734 30 C 10.607211 9.795986 7.550133 6.561644 6.195907 31 C 14.298460 13.507453 11.221009 10.243215 9.889703 32 H 1.080210 3.134448 4.462127 4.884484 5.443164 33 H 3.150011 1.080287 2.876186 4.058922 4.419175 34 H 5.158955 5.481561 4.171695 2.768380 2.226661 35 H 7.438317 6.928338 6.317245 5.342627 3.791065 36 H 5.962895 4.893755 2.760788 2.185908 2.209893 37 H 9.275918 9.324070 7.023691 5.725016 5.841735 38 H 11.208072 10.977445 8.574708 7.378815 7.371400 39 H 13.433035 12.999587 10.596311 9.473763 9.322422 40 H 12.409225 11.385436 9.264934 8.416930 7.934590 41 H 9.933498 8.985739 6.839119 5.935706 5.484811 42 H 4.143983 2.665994 1.087397 2.175499 2.896548 43 H 3.893546 3.176325 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359983 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636794 3.726960 4.044952 3.616468 2.649923 22 C 3.095917 4.133872 4.643434 4.573457 3.880561 23 C 4.720570 5.567117 6.300254 6.604450 6.139450 24 C 4.841462 5.576971 5.999941 6.180778 5.785546 25 C 6.105069 6.668335 6.902502 7.107737 6.857852 26 C 7.184239 7.737159 8.085423 8.398141 8.165721 27 C 8.393883 8.844669 9.059924 9.373629 9.231194 28 C 8.669925 9.021859 9.011153 9.236476 9.178257 29 C 7.809790 8.134441 7.975982 8.089071 8.044946 30 C 6.494056 6.916395 6.853505 6.941231 6.801710 31 C 10.038478 10.319836 10.226139 10.455882 10.464144 32 H 5.612712 6.269269 6.959911 6.533148 5.690505 33 H 5.522162 6.127719 6.006413 4.885297 3.868613 34 H 1.082889 2.109503 3.402440 3.828515 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478942 4.381287 4.359022 3.684823 2.728055 37 H 5.538026 6.326392 7.149640 7.561293 7.141937 38 H 7.236534 7.864439 8.396545 8.771474 8.475818 39 H 9.260524 9.713409 10.000887 10.371299 10.228836 40 H 8.305049 8.541611 8.202066 8.234234 8.265121 41 H 5.936091 6.332297 6.118499 6.072501 5.934826 42 H 4.305814 5.242899 5.254459 4.231885 2.933984 43 H 4.676036 5.872256 6.281387 5.510305 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612735 2.216510 1.367987 0.000000 25 C 4.863792 3.586846 2.540165 1.475033 0.000000 26 C 6.097027 4.721653 3.024834 2.507392 1.400824 27 C 7.281673 5.973538 4.407833 3.778585 2.421881 28 C 7.448810 6.305958 5.209429 4.268414 2.793506 29 C 6.486414 5.516681 4.953243 3.764001 2.421446 30 C 5.125063 4.130581 3.771785 2.484877 1.400292 31 C 8.829908 7.726985 6.623695 5.706799 4.231903 32 H 6.320224 7.339360 9.052718 9.475918 10.908697 33 H 4.999397 6.450234 8.783475 8.595303 9.769724 34 H 2.968774 3.076157 4.279159 4.701680 6.052668 35 H 4.842930 5.244573 6.654006 6.264952 6.981840 36 H 1.085543 2.129428 4.483871 3.906917 4.937875 37 H 4.931126 3.482383 1.080023 2.211393 2.944254 38 H 6.291915 4.839888 2.725385 2.734145 2.161374 39 H 8.227236 6.869124 5.071579 4.655328 3.406622 40 H 6.949373 6.155331 5.896405 4.634549 3.406264 41 H 4.466931 3.730120 4.035683 2.673466 2.145541 42 H 2.752524 4.145137 6.480887 6.199316 7.341427 43 H 3.077338 4.102063 6.081192 6.113105 7.381800 26 27 28 29 30 26 C 0.000000 27 C 1.385675 0.000000 28 C 2.407871 1.399767 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926391 13.249442 13.639030 12.769223 11.391957 33 H 11.046996 12.169951 12.157107 11.016450 9.767272 34 H 6.985999 8.266563 8.714486 7.997197 6.665105 35 H 8.114437 8.972909 8.842773 7.825016 6.828393 36 H 6.256476 7.319951 7.303549 6.217676 4.927905 37 H 2.914800 4.248422 5.283665 5.309338 4.310925 38 H 1.084729 2.133976 3.386433 3.873186 3.402564 39 H 2.149956 1.084136 2.154959 3.406240 3.874066 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083495 42 H 8.599594 9.713029 9.737729 8.653330 7.387287 43 H 8.470719 9.682878 9.934988 9.031923 7.721416 31 32 33 34 35 31 C 0.000000 32 H 15.054183 0.000000 33 H 13.448184 4.165531 0.000000 34 H 10.112849 5.561697 6.092748 0.000000 35 H 9.972574 8.003788 6.997610 4.185577 0.000000 36 H 8.622637 6.889624 4.865445 3.979354 5.083125 37 H 6.626398 9.743014 9.761302 4.968426 7.445102 38 H 4.587857 11.772500 11.255776 6.877819 8.490735 39 H 2.672164 14.060661 13.148255 9.052620 9.897787 40 H 2.673248 13.250268 11.202940 8.612447 7.985541 41 H 4.602989 10.766430 8.885879 6.258000 6.131255 42 H 11.045233 5.193494 2.568672 4.792613 6.215872 43 H 11.294526 4.798112 3.534788 4.763699 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605872 2.255533 0.000000 39 H 8.319466 4.703014 2.462463 0.000000 40 H 6.541014 6.331124 4.957396 4.298185 0.000000 41 H 4.124356 4.781595 4.293615 4.957498 2.485962 42 H 2.492206 7.489584 8.827396 10.679994 8.921733 43 H 3.227050 6.963882 8.499257 10.550116 9.473426 41 42 43 41 H 0.000000 42 H 6.571613 0.000000 43 H 7.097974 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256890 0.0636733 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7048906984 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000064 0.000050 -0.000033 Rot= 1.000000 -0.000001 0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1043 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 3229 3106. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001524 -0.000000249 -0.000000163 2 9 -0.000000580 -0.000001919 0.000000381 3 9 -0.000001627 0.000001358 -0.000000141 4 8 0.000001010 0.000000857 -0.000000136 5 1 0.000001214 0.000000968 -0.000000349 6 7 -0.000000109 0.000002183 -0.000000144 7 7 0.000000319 0.000001708 -0.000000175 8 7 0.000000261 0.000001851 -0.000000388 9 7 0.000000068 -0.000000019 0.000000120 10 7 -0.000000178 -0.000002171 0.000000560 11 6 0.000000121 0.000002450 -0.000000547 12 6 -0.000001314 0.000003066 -0.000000680 13 6 0.000000181 0.000002073 -0.000000323 14 6 0.000000164 0.000000618 -0.000000110 15 6 -0.000000615 0.000000716 0.000000101 16 6 0.000000115 -0.000000775 0.000000210 17 6 -0.000001049 -0.000001293 0.000000323 18 6 -0.000001814 -0.000000691 0.000000276 19 6 -0.000001957 -0.000000563 0.000000426 20 6 -0.000001667 0.000000490 0.000000010 21 6 0.000000028 0.000000780 -0.000000468 22 6 0.000000599 -0.000000158 -0.000000166 23 6 0.000001556 -0.000001098 0.000000243 24 6 0.000000802 -0.000000769 0.000000054 25 6 0.000000590 -0.000001221 0.000000063 26 6 0.000001200 -0.000001607 0.000000270 27 6 0.000001042 -0.000002266 -0.000000019 28 6 0.000000225 -0.000001322 0.000000554 29 6 -0.000000355 -0.000001220 0.000000006 30 6 -0.000000178 -0.000000633 0.000000276 31 6 -0.000000088 -0.000002215 0.000000042 32 1 0.000000608 0.000001845 -0.000000268 33 1 -0.000001297 0.000002774 -0.000000370 34 1 0.000000452 -0.000000704 0.000000114 35 1 -0.000002257 -0.000001641 0.000000448 36 1 -0.000000609 0.000000896 -0.000000110 37 1 0.000002248 -0.000001315 -0.000000027 38 1 0.000001915 -0.000001557 0.000000097 39 1 0.000001535 -0.000002231 0.000000247 40 1 -0.000001120 -0.000001069 0.000000304 41 1 -0.000000790 -0.000000588 0.000000266 42 1 -0.000000642 0.000002162 -0.000000360 43 1 0.000000468 0.000002497 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003066 RMS 0.000001102 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 0.000000085 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= -1.36D-11 DEPred=-4.00D-11 R= 3.41D-01 Trust test= 3.41D-01 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-7.33850720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55938 0.44062 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 -0.00000 0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 -0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 -0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 -0.00000 0.00000 2.18770 R16 2.04130 -0.00000 -0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 -0.00000 0.00000 -0.00000 2.04145 R18 2.86561 0.00000 0.00000 0.00000 0.00000 2.86561 R19 2.05488 -0.00000 -0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 0.00000 0.00000 2.93679 R22 2.78272 -0.00000 -0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 -0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 -0.00000 -0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 -0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 0.00000 0.00000 -0.00000 0.00000 2.75239 R29 2.53602 -0.00000 -0.00000 0.00000 -0.00000 2.53602 R30 2.05640 0.00000 -0.00000 0.00000 -0.00000 2.05640 R31 2.51117 -0.00000 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1.87124 A3 1.79422 0.00000 0.00000 0.00000 0.00000 1.79422 A4 1.79382 -0.00000 -0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 0.00000 -0.00000 0.00000 0.00000 1.91075 A6 2.09585 -0.00000 -0.00000 0.00000 -0.00000 2.09585 A7 2.27655 0.00000 0.00000 -0.00000 0.00000 2.27656 A8 1.95004 -0.00000 0.00000 -0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 0.00000 0.00000 -0.00000 0.00000 2.15819 A11 2.12463 -0.00000 -0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 -0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 0.00000 0.00000 -0.00000 0.00000 2.21583 A14 2.14172 0.00000 -0.00000 0.00000 0.00000 2.14172 A15 1.92675 -0.00000 0.00000 -0.00000 0.00000 1.92675 A16 1.88688 0.00000 -0.00000 0.00000 -0.00000 1.88688 A17 1.90266 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 -0.00000 0.00000 0.00000 1.95982 A19 1.87436 -0.00000 -0.00000 -0.00000 -0.00000 1.87436 A20 1.91286 -0.00000 -0.00000 0.00000 -0.00000 1.91286 A21 1.97809 0.00000 0.00000 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0.00000 -0.00000 -0.87997 D37 2.89194 -0.00000 -0.00001 0.00000 -0.00000 2.89193 D38 1.58906 0.00000 -0.00000 0.00000 -0.00000 1.58906 D39 -0.04480 0.00000 0.00000 -0.00000 0.00000 -0.04480 D40 -2.56289 0.00000 0.00000 0.00000 0.00000 -2.56289 D41 2.45533 0.00000 0.00000 -0.00000 0.00000 2.45534 D42 -0.06276 0.00000 0.00001 -0.00000 0.00001 -0.06275 D43 0.07343 -0.00000 -0.00000 0.00000 0.00000 0.07343 D44 2.66201 -0.00000 -0.00000 0.00000 -0.00000 2.66200 D45 -2.38777 -0.00000 -0.00000 -0.00000 -0.00000 -2.38777 D46 0.20081 -0.00000 -0.00000 -0.00000 -0.00000 0.20081 D47 -2.88887 -0.00000 0.00000 0.00000 0.00000 -2.88887 D48 0.26727 -0.00000 0.00000 0.00000 0.00000 0.26727 D49 -0.30135 -0.00000 -0.00000 0.00000 0.00000 -0.30135 D50 2.85479 -0.00000 -0.00000 0.00000 0.00000 2.85479 D51 2.27230 0.00000 0.00000 0.00000 0.00000 2.27230 D52 -0.85475 0.00000 0.00000 0.00000 0.00000 -0.85474 D53 0.09960 -0.00000 0.00000 -0.00000 -0.00000 0.09960 D54 3.08419 -0.00000 -0.00000 -0.00000 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-0.00001 0.01829 D91 0.00747 0.00000 -0.00000 0.00000 -0.00000 0.00747 D92 -3.12401 -0.00000 -0.00001 -0.00000 -0.00001 -3.12401 D93 3.13492 0.00000 0.00000 -0.00000 0.00000 3.13493 D94 -0.00541 -0.00000 0.00000 -0.00000 0.00000 -0.00541 D95 -0.00597 0.00000 0.00000 -0.00000 0.00000 -0.00597 D96 3.13687 -0.00000 0.00000 -0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 -0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D99 3.12776 0.00000 0.00000 0.00000 0.00000 3.12777 D100 -0.00893 0.00000 0.00000 0.00000 0.00000 -0.00893 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D103 3.13537 0.00000 0.00000 0.00000 0.00000 3.13537 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00283 0.00000 -0.00000 0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 -0.00000 0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 -0.00000 0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 0.00000 -0.00000 0.00089 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 0.000022 0.000004 NO Predicted change in Energy=-2.063601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584624 5.330258 7.265210 2 9 0 -1.125413 7.963682 3.821210 3 9 0 3.877723 9.621050 3.833794 4 8 0 3.100380 5.639143 4.899510 5 1 0 3.273668 5.388919 3.970148 6 7 0 5.295558 7.402829 0.961021 7 7 0 4.412870 6.002094 2.487231 8 7 0 4.967167 7.072490 3.096492 9 7 0 2.037914 7.548859 8.475190 10 7 0 -0.336805 9.378611 15.477742 11 6 0 4.632026 6.248131 1.207807 12 6 0 5.484379 7.896137 2.171188 13 6 0 4.926705 7.188447 4.545416 14 6 0 3.519859 6.944318 5.056013 15 6 0 2.407642 8.020048 4.911258 16 6 0 1.048160 7.531988 4.566380 17 6 0 0.103987 8.391357 4.139980 18 6 0 0.340288 9.823172 4.264335 19 6 0 1.629401 10.191012 4.202192 20 6 0 2.656471 9.360466 4.347694 21 6 0 3.044772 7.597283 6.287412 22 6 0 2.261843 6.935265 7.351264 23 6 0 0.958167 5.544110 8.847036 24 6 0 1.299527 6.773127 9.341384 25 6 0 0.947518 7.316332 10.666804 26 6 0 0.338422 6.517499 11.643111 27 6 0 0.004398 7.043554 12.880765 28 6 0 0.282818 8.386619 13.160063 29 6 0 0.896320 9.193159 12.195954 30 6 0 1.224938 8.657237 10.959772 31 6 0 -0.060415 8.936576 14.444089 32 1 0 4.301023 5.570795 0.434176 33 1 0 5.970553 8.826975 2.424554 34 1 0 0.817716 6.479360 4.673700 35 1 0 -0.478024 10.458588 4.597188 36 1 0 3.667902 8.390604 6.688352 37 1 0 0.377290 4.763382 9.315538 38 1 0 0.129732 5.472117 11.442457 39 1 0 -0.466033 6.422475 13.634626 40 1 0 1.110232 10.232251 12.419968 41 1 0 1.700123 9.271589 10.204305 42 1 0 5.298543 8.173771 4.816166 43 1 0 5.571030 6.420321 4.982504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112764 0.000000 3 F 5.953471 5.270521 0.000000 4 O 2.826563 4.942017 4.194710 0.000000 5 H 3.703207 5.099362 4.277196 0.977934 0.000000 6 N 7.603248 7.051532 3.896612 4.841600 4.147133 7 N 5.592800 6.024940 3.898263 2.770100 1.967945 8 N 5.644038 6.199916 2.868041 2.964835 2.542759 9 N 2.567434 5.642539 5.405686 4.190625 5.146634 10 N 9.355573 11.768546 12.385578 11.734430 12.703459 11 C 6.842607 6.551419 4.340664 4.042954 3.195921 12 C 6.909478 6.812964 2.884602 4.268631 3.796003 13 C 4.692510 6.144395 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964251 1.379832 1.912845 15 C 3.667890 3.697818 2.425959 2.479664 2.925497 16 C 3.524073 2.337960 3.592672 2.811662 3.146604 17 C 4.618407 1.340128 3.980826 4.138833 4.369251 18 C 5.544358 2.408805 3.569267 5.052490 5.324834 19 C 5.745522 3.563024 2.348516 4.834206 5.081098 20 C 5.089532 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858687 3.287808 2.400765 3.209202 22 C 1.744156 4.999243 4.711381 2.897270 3.853170 23 C 1.714746 5.954373 7.090687 4.492334 5.400895 24 C 2.544337 6.145737 6.715007 4.925366 5.887567 25 C 3.990143 7.181801 7.783820 6.380396 7.346502 26 C 4.704103 8.088040 9.118339 7.340032 8.292389 27 C 6.080046 9.175982 10.173191 8.675131 9.634575 28 C 6.766487 9.453897 10.071070 9.150082 10.118593 29 C 6.301430 8.702607 8.888058 8.409935 9.369521 30 C 4.984773 7.547466 7.664579 7.025165 7.983360 31 C 8.200488 10.720369 11.338245 10.581242 11.550127 32 H 7.355250 6.829649 5.304824 4.624438 3.686683 33 H 7.409140 7.283450 2.645080 4.952330 4.634898 34 H 2.936751 2.589537 4.465345 2.442849 2.777723 35 H 6.137804 2.691805 4.500753 6.010277 6.337974 36 H 3.746803 5.601663 3.115530 3.330551 4.068681 37 H 2.445986 6.533581 8.117850 5.261509 6.111751 38 H 4.425633 8.115829 9.442078 7.187683 8.107198 39 H 6.779940 9.955563 11.187288 9.467584 10.414208 40 H 7.129244 9.169687 9.041844 9.034080 9.976862 41 H 4.917897 7.101984 6.741474 6.579986 7.511050 42 H 5.279827 6.503944 2.253531 3.356069 3.545598 43 H 4.721273 6.969427 3.798880 2.592535 2.714135 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624843 6.143113 0.000000 10 N 15.695936 14.237754 13.665491 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431145 12 C 1.320421 2.198957 1.342420 7.192994 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329522 14 C 4.486902 2.878175 2.439436 3.775236 11.375943 15 C 4.932078 3.737510 3.277561 3.613908 11.001284 16 C 5.572763 4.240838 4.210738 4.032207 11.152845 17 C 6.167283 5.196790 5.145754 4.821196 11.389198 18 C 6.428425 5.860431 5.508004 5.077966 11.242623 19 C 5.632039 5.313739 4.699833 5.040474 11.474493 20 C 4.718758 4.221956 3.484200 4.549809 11.525537 21 C 5.785697 4.342544 3.762044 2.408835 9.953410 22 C 7.089235 5.399679 5.043876 1.299943 8.874827 23 C 9.190050 7.252022 7.174731 2.307193 7.768308 24 C 9.305658 7.567483 7.248439 1.377413 6.864475 25 C 10.635561 8.980050 8.574768 2.458903 5.389583 26 C 11.809490 10.034784 9.735398 3.740013 4.831800 27 C 13.046293 11.337760 10.970957 4.878484 3.509017 28 C 13.225431 11.689851 11.177903 5.072498 2.596077 29 C 12.197635 10.807790 10.191626 4.225050 3.510715 30 C 10.868234 9.433803 8.851377 2.839468 4.834405 31 C 14.588761 13.099157 12.550671 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196228 33 H 2.150754 3.226493 2.129907 7.328672 14.507680 34 H 5.889639 4.234803 4.478541 4.133285 11.245706 35 H 7.476204 6.945005 6.585427 5.462177 10.934933 36 H 6.035502 4.889721 4.040665 2.560896 9.709130 37 H 10.047586 8.027832 8.066937 3.350035 7.731949 38 H 11.843728 9.940936 9.778399 4.093737 5.635768 39 H 13.956263 12.175582 11.874107 5.844507 3.486047 40 H 12.523180 11.289858 10.572948 4.860293 3.488925 41 H 10.092458 8.809189 8.125922 2.464089 5.654173 42 H 3.931476 3.305228 2.068794 4.940716 12.119323 43 H 4.148919 2.782559 2.084950 5.094641 12.401775 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617666 1.516418 0.000000 15 C 4.669382 4.121850 2.677888 1.554084 0.000000 16 C 5.076652 5.054660 3.893786 2.587352 1.485037 17 C 5.804669 5.750652 4.986981 3.821154 2.457553 18 C 6.367283 5.878470 5.296792 4.361677 2.818460 19 C 5.790372 4.924661 4.472741 3.852774 2.412782 20 C 4.842348 3.857266 3.148130 2.661753 1.475209 21 C 5.490170 4.794194 2.596800 1.472554 1.574314 22 C 6.620573 6.175856 3.877934 2.617416 2.674255 23 C 8.505921 8.401521 6.079233 4.784841 4.870481 24 C 8.805467 8.377699 6.027456 4.829450 4.733788 25 C 10.207315 9.648563 7.302169 6.183552 5.979422 26 C 11.287301 10.867329 8.478195 7.327590 7.201192 27 C 12.581955 12.060354 9.681330 8.578757 8.381060 28 C 12.897486 12.167669 9.859688 8.845016 8.525962 29 C 11.973641 11.100833 8.876577 7.932151 7.531738 30 C 10.607208 9.795985 7.550125 6.561641 6.195912 31 C 14.298458 13.507456 11.221010 10.243215 9.889702 32 H 1.080210 3.134448 4.462126 4.884481 5.443161 33 H 3.150011 1.080287 2.876186 4.058925 4.419181 34 H 5.158957 5.481566 4.171696 2.768380 2.226661 35 H 7.438311 6.928339 6.317247 5.342630 3.791067 36 H 5.962894 4.893757 2.760787 2.185908 2.209894 37 H 9.275913 9.324068 7.023687 5.725013 5.841736 38 H 11.208073 10.977456 8.574725 7.378821 7.371389 39 H 13.433035 12.999595 10.596324 9.473767 9.322413 40 H 12.409222 11.385432 9.264922 8.416926 7.934597 41 H 9.933495 8.985734 6.839103 5.935701 5.484822 42 H 4.143982 2.665994 1.087397 2.175499 2.896547 43 H 3.893548 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726961 4.044955 3.616469 2.649924 22 C 3.095914 4.133872 4.643438 4.573459 3.880563 23 C 4.720569 5.567119 6.300261 6.604455 6.139453 24 C 4.841458 5.576970 5.999945 6.180781 5.785548 25 C 6.105064 6.668333 6.902506 7.107740 6.857854 26 C 7.184221 7.737137 8.085407 8.398131 8.165716 27 C 8.393867 8.844649 9.059910 9.373621 9.231191 28 C 8.669921 9.021857 9.011158 9.236481 9.178260 29 C 7.809798 8.134458 7.976006 8.089089 8.044956 30 C 6.494066 6.916415 6.853531 6.941250 6.801721 31 C 10.038473 10.319834 10.226144 10.455886 10.464146 32 H 5.612709 6.269263 6.959903 6.533140 5.690499 33 H 5.522170 6.127727 6.006420 4.885304 3.868619 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381289 4.359028 3.684827 2.728059 37 H 5.538027 6.326397 7.149650 7.561300 7.141941 38 H 7.236505 7.864400 8.396513 8.771454 8.475808 39 H 9.260501 9.713379 10.000862 10.371284 10.228828 40 H 8.305065 8.541641 8.202104 8.234263 8.265136 41 H 5.936115 6.332337 6.118548 6.072537 5.934846 42 H 4.305814 5.242899 5.254459 4.231883 2.933983 43 H 4.676036 5.872256 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540166 1.475033 0.000000 26 C 6.097030 4.721655 3.024832 2.507392 1.400824 27 C 7.281676 5.973539 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486412 5.516680 4.953245 3.764001 2.421446 30 C 5.125061 4.130580 3.771787 2.484877 1.400292 31 C 8.829909 7.726985 6.623696 5.706799 4.231903 32 H 6.320221 7.339356 9.052712 9.475913 10.908693 33 H 4.999400 6.450238 8.783478 8.595308 9.769729 34 H 2.968771 3.076151 4.279153 4.701672 6.052658 35 H 4.842935 5.244580 6.654017 6.264959 6.981847 36 H 1.085542 2.129428 4.483871 3.906918 4.937877 37 H 4.931126 3.482383 1.080023 2.211394 2.944255 38 H 6.291921 4.839892 2.725380 2.734145 2.161374 39 H 8.227240 6.869126 5.071576 4.655328 3.406622 40 H 6.949370 6.155329 5.896408 4.634549 3.406265 41 H 4.466926 3.730117 4.035687 2.673466 2.145541 42 H 2.752523 4.145137 6.480886 6.199317 7.341429 43 H 3.077337 4.102062 6.081189 6.113105 7.381800 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249437 13.639026 12.769219 11.391953 33 H 11.047007 12.169961 12.157112 11.016451 9.767273 34 H 6.985977 8.266542 8.714477 7.997200 6.665110 35 H 8.114420 8.972895 8.842781 7.825048 6.828428 36 H 6.256484 7.319958 7.303550 6.217672 4.927900 37 H 2.914796 4.248420 5.283668 5.309342 4.310930 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599605 9.713038 9.737731 8.653323 7.387279 43 H 8.470733 9.682889 9.934988 9.031911 7.721402 31 32 33 34 35 31 C 0.000000 32 H 15.054179 0.000000 33 H 13.448190 4.165531 0.000000 34 H 10.112840 5.561697 6.092757 0.000000 35 H 9.972582 8.003779 6.997617 4.185578 0.000000 36 H 8.622638 6.889622 4.865449 3.979352 5.083132 37 H 6.626400 9.743007 9.761303 4.968422 7.445117 38 H 4.587857 11.772495 11.255791 6.877785 8.490699 39 H 2.672164 14.060656 13.148268 9.052593 9.897759 40 H 2.673248 13.250265 11.202937 8.612458 7.985592 41 H 4.602988 10.766428 8.885875 6.258017 6.131317 42 H 11.045235 5.193493 2.568673 4.792613 6.215873 43 H 11.294526 4.798114 3.534786 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605885 2.255521 0.000000 39 H 8.319475 4.703010 2.462462 0.000000 40 H 6.541005 6.331130 4.957396 4.298186 0.000000 41 H 4.124343 4.781602 4.293615 4.957498 2.485962 42 H 2.492205 7.489581 8.827415 10.680009 8.921720 43 H 3.227047 6.963876 8.499283 10.550135 9.473404 41 42 43 41 H 0.000000 42 H 6.571595 0.000000 43 H 7.097947 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049851613 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000032 -0.000023 0.000015 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2514. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3266 1794. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2514. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 2235 2144. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001564 -0.000000384 -0.000000092 2 9 -0.000000601 -0.000001977 0.000000408 3 9 -0.000001692 0.000001369 -0.000000071 4 8 0.000001075 0.000000785 -0.000000209 5 1 0.000001147 0.000000957 -0.000000288 6 7 -0.000000544 0.000002487 -0.000000287 7 7 0.000000519 0.000001783 -0.000000351 8 7 -0.000000014 0.000002157 -0.000000384 9 7 0.000000202 -0.000000186 0.000000044 10 7 -0.000000207 -0.000002244 0.000000448 11 6 0.000000242 0.000002087 -0.000000436 12 6 -0.000000807 0.000002594 -0.000000430 13 6 -0.000000003 0.000002000 -0.000000342 14 6 0.000000215 0.000001006 -0.000000232 15 6 -0.000000549 0.000000312 -0.000000012 16 6 -0.000000184 -0.000000592 0.000000142 17 6 -0.000000874 -0.000001242 0.000000285 18 6 -0.000001831 -0.000001001 0.000000366 19 6 -0.000001994 -0.000000228 0.000000273 20 6 -0.000001537 0.000000502 0.000000060 21 6 -0.000000096 0.000000636 -0.000000145 22 6 0.000000483 -0.000000007 -0.000000078 23 6 0.000001575 -0.000000931 0.000000018 24 6 0.000000831 -0.000000749 0.000000077 25 6 0.000000630 -0.000001083 0.000000096 26 6 0.000001256 -0.000001532 0.000000169 27 6 0.000001072 -0.000001857 0.000000215 28 6 0.000000188 -0.000001661 0.000000322 29 6 -0.000000474 -0.000001236 0.000000233 30 6 -0.000000251 -0.000000874 0.000000213 31 6 -0.000000028 -0.000002061 0.000000232 32 1 0.000000604 0.000001871 -0.000000362 33 1 -0.000001349 0.000002825 -0.000000358 34 1 0.000000484 -0.000000729 0.000000084 35 1 -0.000002211 -0.000001608 0.000000502 36 1 -0.000000556 0.000001024 -0.000000110 37 1 0.000002174 -0.000001361 0.000000011 38 1 0.000001955 -0.000001680 0.000000095 39 1 0.000001583 -0.000002226 0.000000220 40 1 -0.000001149 -0.000001077 0.000000290 41 1 -0.000000771 -0.000000534 0.000000173 42 1 -0.000000633 0.000002240 -0.000000325 43 1 0.000000554 0.000002426 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002825 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 0.000000088 RMS 0.000000020 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= -9.09D-13 DEPred=-2.06D-11 R= 4.41D-02 Trust test= 4.41D-02 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-7.49494609D-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= 1.60441039D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 -0.00000 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2.04095 -0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 -0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 0.00000 0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 0.00000 0.00000 -0.00000 -0.00000 2.64617 R39 2.61855 -0.00000 0.00000 0.00000 0.00000 2.61855 R40 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 -0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 -0.00000 -0.00000 2.64318 R44 2.71818 -0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 -0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 -0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 -0.00000 0.00000 0.00000 0.00000 1.79382 A5 1.91075 0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 -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 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-5.356785D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584610 5.330261 7.265205 2 9 0 -1.125409 7.963700 3.821206 3 9 0 3.877734 9.621049 3.833802 4 8 0 3.100374 5.639142 4.899509 5 1 0 3.273660 5.388918 3.970146 6 7 0 5.295559 7.402826 0.961023 7 7 0 4.412868 6.002090 2.487230 8 7 0 4.967166 7.072484 3.096493 9 7 0 2.037914 7.548857 8.475191 10 7 0 -0.336805 9.378609 15.477742 11 6 0 4.632025 6.248129 1.207806 12 6 0 5.484381 7.896132 2.171191 13 6 0 4.926705 7.188438 4.545417 14 6 0 3.519858 6.944314 5.056012 15 6 0 2.407644 8.020049 4.911258 16 6 0 1.048162 7.531995 4.566377 17 6 0 0.103992 8.391369 4.139978 18 6 0 0.340299 9.823182 4.264339 19 6 0 1.629413 10.191018 4.202197 20 6 0 2.656480 9.360467 4.347698 21 6 0 3.044772 7.597280 6.287412 22 6 0 2.261840 6.935264 7.351263 23 6 0 0.958154 5.544114 8.847032 24 6 0 1.299523 6.773127 9.341383 25 6 0 0.947517 7.316332 10.666804 26 6 0 0.338455 6.517489 11.643124 27 6 0 0.004431 7.043543 12.880778 28 6 0 0.282818 8.386618 13.160063 29 6 0 0.896286 9.193168 12.195941 30 6 0 1.224905 8.657246 10.959759 31 6 0 -0.060415 8.936574 14.444090 32 1 0 4.301021 5.570795 0.434173 33 1 0 5.970556 8.826969 2.424559 34 1 0 0.817713 6.479367 4.673693 35 1 0 -0.478011 10.458601 4.597194 36 1 0 3.667903 8.390599 6.688353 37 1 0 0.377269 4.763391 9.315531 38 1 0 0.129794 5.472099 11.442479 39 1 0 -0.465973 6.422456 13.634649 40 1 0 1.110173 10.232267 12.419945 41 1 0 1.700064 9.271605 10.204282 42 1 0 5.298548 8.173759 4.816170 43 1 0 5.571026 6.420308 4.982503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112762 0.000000 3 F 5.953470 5.270522 0.000000 4 O 2.826564 4.942018 4.194711 0.000000 5 H 3.703208 5.099362 4.277198 0.977934 0.000000 6 N 7.603248 7.051529 3.896614 4.841600 4.147134 7 N 5.592803 6.024942 3.898267 2.770102 1.967947 8 N 5.644040 6.199915 2.868043 2.964836 2.542760 9 N 2.567434 5.642542 5.405682 4.190625 5.146633 10 N 9.355572 11.768547 12.385574 11.734430 12.703459 11 C 6.842609 6.551419 4.340668 4.042955 3.195922 12 C 6.909478 6.812962 2.884603 4.268631 3.796004 13 C 4.692512 6.144395 2.743051 2.420989 2.510332 14 C 3.351251 4.913491 2.964250 1.379832 1.912845 15 C 3.667890 3.697818 2.425958 2.479663 2.925496 16 C 3.524072 2.337960 3.592672 2.811662 3.146604 17 C 4.618404 1.340128 3.980827 4.138833 4.369251 18 C 5.544353 2.408805 3.569267 5.052489 5.324834 19 C 5.745519 3.563025 2.348516 4.834206 5.081099 20 C 5.089530 4.065813 1.350353 3.788113 4.036913 21 C 2.868366 4.858687 3.287806 2.400765 3.209202 22 C 1.744156 4.999243 4.711378 2.897270 3.853170 23 C 1.714746 5.954372 7.090684 4.492335 5.400895 24 C 2.544337 6.145739 6.715004 4.925366 5.887567 25 C 3.990143 7.181804 7.783817 6.380396 7.346502 26 C 4.704103 8.088066 9.118337 7.340029 8.292387 27 C 6.080046 9.176005 10.173189 8.675129 9.634574 28 C 6.766486 9.453899 10.071066 9.150082 10.118593 29 C 6.301429 8.702588 8.888053 8.409937 9.369522 30 C 4.984772 7.547445 7.664573 7.025167 7.983362 31 C 8.200487 10.720371 11.338242 10.581242 11.550127 32 H 7.355253 6.829651 5.304828 4.624440 3.686686 33 H 7.409139 7.283445 2.645077 4.952329 4.634898 34 H 2.936752 2.589537 4.465345 2.442848 2.777721 35 H 6.137798 2.691805 4.500753 6.010276 6.337974 36 H 3.746804 5.601662 3.115525 3.330551 4.068682 37 H 2.445987 6.533577 8.117848 5.261511 6.111752 38 H 4.425633 8.115874 9.442076 7.187678 8.107193 39 H 6.779941 9.955599 11.187286 9.467581 10.414205 40 H 7.129242 9.169653 9.041838 9.034083 9.976864 41 H 4.917895 7.101941 6.741466 6.579991 7.511053 42 H 5.279829 6.503945 2.253532 3.356069 3.545598 43 H 4.721276 6.969427 3.798881 2.592534 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624845 6.143113 0.000000 10 N 15.695935 14.237756 13.665491 7.617284 0.000000 11 C 1.354439 1.321170 2.087827 7.825355 15.431146 12 C 1.320421 2.198957 1.342420 7.192993 14.599598 13 C 3.609695 2.430552 1.454119 4.890617 12.329523 14 C 4.486902 2.878176 2.439435 3.775236 11.375944 15 C 4.932076 3.737511 3.277560 3.613909 11.001286 16 C 5.572759 4.240838 4.210737 4.032210 11.152848 17 C 6.167280 5.196792 5.145754 4.821198 11.389198 18 C 6.428423 5.860434 5.508004 5.077965 11.242621 19 C 5.632038 5.313742 4.699833 5.040473 11.474491 20 C 4.718757 4.221959 3.484200 4.549808 11.525536 21 C 5.785696 4.342545 3.762044 2.408834 9.953410 22 C 7.089234 5.399681 5.043876 1.299943 8.874827 23 C 9.190050 7.252025 7.174732 2.307193 7.768307 24 C 9.305657 7.567485 7.248439 1.377413 6.864475 25 C 10.635560 8.980051 8.574768 2.458903 5.389582 26 C 11.809487 10.034783 9.735393 3.740011 4.831800 27 C 13.046290 11.337759 10.970953 4.878483 3.509017 28 C 13.225430 11.689852 11.177902 5.072498 2.596077 29 C 12.197636 10.807794 10.191630 4.225051 3.510715 30 C 10.868235 9.433807 8.851381 2.839470 4.834405 31 C 14.588761 13.099159 12.550671 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584424 16.196229 33 H 2.150754 3.226493 2.129907 7.328669 14.507678 34 H 5.889635 4.234802 4.478538 4.133290 11.245711 35 H 7.476203 6.945008 6.585427 5.462174 10.934928 36 H 6.035501 4.889722 4.040665 2.560895 9.709130 37 H 10.047587 8.027835 8.066939 3.350035 7.731946 38 H 11.843723 9.940931 9.778389 4.093733 5.635768 39 H 13.956259 12.175580 11.874100 5.844505 3.486046 40 H 12.523182 11.289864 10.572955 4.860296 3.488925 41 H 10.092460 8.809195 8.125931 2.464094 5.654173 42 H 3.931476 3.305228 2.068794 4.940715 12.119323 43 H 4.148919 2.782557 2.084950 5.094641 12.401777 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065745 3.617665 1.516418 0.000000 15 C 4.669381 4.121848 2.677887 1.554084 0.000000 16 C 5.076651 5.054657 3.893786 2.587352 1.485036 17 C 5.804670 5.750650 4.986981 3.821155 2.457552 18 C 6.367285 5.878468 5.296792 4.361677 2.818459 19 C 5.790374 4.924660 4.472742 3.852774 2.412783 20 C 4.842350 3.857264 3.148130 2.661752 1.475209 21 C 5.490171 4.794193 2.596800 1.472554 1.574314 22 C 6.620574 6.175855 3.877935 2.617416 2.674256 23 C 8.505923 8.401521 6.079234 4.784842 4.870481 24 C 8.805468 8.377698 6.027456 4.829450 4.733789 25 C 10.207316 9.648562 7.302169 6.183552 5.979423 26 C 11.287300 10.867323 8.478187 7.327587 7.201198 27 C 12.581955 12.060349 9.681323 8.578755 8.381065 28 C 12.897487 12.167668 9.859688 8.845016 8.525963 29 C 11.973643 11.100835 8.876584 7.932153 7.531735 30 C 10.607210 9.795988 7.550133 6.561644 6.195907 31 C 14.298459 13.507455 11.221010 10.243215 9.889703 32 H 1.080210 3.134448 4.462126 4.884482 5.443161 33 H 3.150011 1.080287 2.876186 4.058923 4.419177 34 H 5.158955 5.481562 4.171696 2.768380 2.226661 35 H 7.438312 6.928338 6.317246 5.342628 3.791066 36 H 5.962894 4.893756 2.760788 2.185908 2.209893 37 H 9.275915 9.324069 7.023690 5.725015 5.841736 38 H 11.208070 10.977446 8.574710 7.378815 7.371398 39 H 13.433034 12.999588 10.596313 9.473763 9.322421 40 H 12.409225 11.385438 9.264934 8.416930 7.934591 41 H 9.933498 8.985741 6.839119 5.935706 5.484812 42 H 4.143983 2.665994 1.087397 2.175499 2.896548 43 H 3.893547 3.176325 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726961 4.044953 3.616468 2.649923 22 C 3.095916 4.133872 4.643435 4.573458 3.880561 23 C 4.720569 5.567118 6.300257 6.604452 6.139451 24 C 4.841461 5.576971 5.999943 6.180780 5.785547 25 C 6.105068 6.668335 6.902505 7.107738 6.857853 26 C 7.184236 7.737156 8.085424 8.398141 8.165721 27 C 8.393880 8.844667 9.059924 9.373630 9.231195 28 C 8.669923 9.021858 9.011155 9.236478 9.178259 29 C 7.809790 8.134442 7.975986 8.089074 8.044949 30 C 6.494057 6.916397 6.853509 6.941234 6.801712 31 C 10.038476 10.319835 10.226141 10.455884 10.464145 32 H 5.612709 6.269264 6.959906 6.533143 5.690501 33 H 5.522165 6.127722 6.006416 4.885300 3.868615 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478941 4.381287 4.359024 3.684824 2.728056 37 H 5.538026 6.326394 7.149643 7.561296 7.141939 38 H 7.236529 7.864434 8.396543 8.771473 8.475817 39 H 9.260520 9.713406 10.000886 10.371299 10.228836 40 H 8.305050 8.541613 8.202071 8.234239 8.265124 41 H 5.936092 6.332301 6.118506 6.072506 5.934830 42 H 4.305815 5.242900 5.254460 4.231885 2.933984 43 H 4.676036 5.872256 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097027 4.721653 3.024833 2.507392 1.400824 27 C 7.281674 5.973538 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209428 4.268414 2.793506 29 C 6.486414 5.516682 4.953243 3.764001 2.421446 30 C 5.125063 4.130581 3.771785 2.484877 1.400292 31 C 8.829909 7.726985 6.623694 5.706799 4.231903 32 H 6.320222 7.339358 9.052715 9.475916 10.908695 33 H 4.999398 6.450236 8.783476 8.595305 9.769726 34 H 2.968772 3.076154 4.279156 4.701677 6.052664 35 H 4.842932 5.244576 6.654011 6.264956 6.981844 36 H 1.085542 2.129428 4.483872 3.906918 4.937876 37 H 4.931126 3.482383 1.080023 2.211393 2.944253 38 H 6.291916 4.839888 2.725384 2.734145 2.161374 39 H 8.227237 6.869124 5.071578 4.655328 3.406622 40 H 6.949373 6.155331 5.896405 4.634549 3.406264 41 H 4.466931 3.730120 4.035684 2.673466 2.145541 42 H 2.752524 4.145138 6.480887 6.199316 7.341428 43 H 3.077338 4.102063 6.081191 6.113105 7.381800 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926388 13.249439 13.639028 12.769221 11.391955 33 H 11.046999 12.169954 12.157110 11.016453 9.767275 34 H 6.985994 8.266557 8.714482 7.997194 6.665103 35 H 8.114438 8.972911 8.842776 7.825022 6.828400 36 H 6.256478 7.319953 7.303550 6.217677 4.927905 37 H 2.914799 4.248421 5.283665 5.309338 4.310925 38 H 1.084729 2.133976 3.386433 3.873186 3.402564 39 H 2.149956 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083495 42 H 8.599596 9.713031 9.737731 8.653331 7.387288 43 H 8.470720 9.682879 9.934989 9.031923 7.721415 31 32 33 34 35 31 C 0.000000 32 H 15.054181 0.000000 33 H 13.448188 4.165531 0.000000 34 H 10.112845 5.561696 6.092752 0.000000 35 H 9.972578 8.003782 6.997612 4.185577 0.000000 36 H 8.622638 6.889623 4.865447 3.979353 5.083127 37 H 6.626397 9.743011 9.761303 4.968423 7.445108 38 H 4.587857 11.772497 11.255778 6.877812 8.490734 39 H 2.672164 14.060658 13.148259 9.052614 9.897788 40 H 2.673248 13.250266 11.202943 8.612446 7.985549 41 H 4.602989 10.766429 8.885882 6.257999 6.131264 42 H 11.045235 5.193494 2.568673 4.792613 6.215873 43 H 11.294527 4.798113 3.534787 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605874 2.255531 0.000000 39 H 8.319467 4.703013 2.462463 0.000000 40 H 6.541014 6.331124 4.957396 4.298185 0.000000 41 H 4.124356 4.781596 4.293615 4.957498 2.485962 42 H 2.492206 7.489583 8.827398 10.679997 8.921734 43 H 3.227050 6.963880 8.499259 10.550118 9.473425 41 42 43 41 H 0.000000 42 H 6.571613 0.000000 43 H 7.097973 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636733 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050034523 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000028 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1476. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 2516 1767. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2519 1760. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001535 -0.000000345 -0.000000051 2 9 -0.000000517 -0.000001937 0.000000421 3 9 -0.000001655 0.000001367 -0.000000124 4 8 0.000001064 0.000000784 -0.000000250 5 1 0.000001162 0.000000983 -0.000000261 6 7 -0.000000354 0.000002335 -0.000000354 7 7 0.000000447 0.000001776 -0.000000354 8 7 0.000000024 0.000001870 -0.000000327 9 7 0.000000216 -0.000000041 -0.000000072 10 7 -0.000000193 -0.000002228 0.000000464 11 6 0.000000178 0.000002233 -0.000000332 12 6 -0.000000995 0.000002848 -0.000000555 13 6 0.000000106 0.000002057 -0.000000356 14 6 0.000000169 0.000000690 -0.000000103 15 6 -0.000000517 0.000000573 0.000000146 16 6 -0.000000091 -0.000000702 0.000000139 17 6 -0.000001059 -0.000001227 0.000000253 18 6 -0.000001810 -0.000000822 0.000000355 19 6 -0.000002106 -0.000000352 0.000000324 20 6 -0.000001531 0.000000516 0.000000029 21 6 -0.000000001 0.000000715 -0.000000279 22 6 0.000000511 -0.000000006 -0.000000069 23 6 0.000001560 -0.000001137 0.000000056 24 6 0.000000828 -0.000000801 -0.000000049 25 6 0.000000579 -0.000001152 0.000000148 26 6 0.000001152 -0.000001645 0.000000301 27 6 0.000001053 -0.000001917 0.000000109 28 6 0.000000187 -0.000001441 0.000000507 29 6 -0.000000464 -0.000001294 0.000000290 30 6 -0.000000170 -0.000000644 0.000000285 31 6 0.000000004 -0.000002196 -0.000000002 32 1 0.000000601 0.000001862 -0.000000327 33 1 -0.000001290 0.000002877 -0.000000339 34 1 0.000000462 -0.000000746 0.000000096 35 1 -0.000002197 -0.000001665 0.000000448 36 1 -0.000000595 0.000000945 -0.000000116 37 1 0.000002224 -0.000001330 -0.000000005 38 1 0.000001915 -0.000001595 0.000000074 39 1 0.000001539 -0.000002212 0.000000196 40 1 -0.000001107 -0.000001128 0.000000283 41 1 -0.000000731 -0.000000572 0.000000188 42 1 -0.000000640 0.000002238 -0.000000328 43 1 0.000000507 0.000002465 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002877 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 0.000000339 RMS 0.000000060 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= -5.00D-12 DEPred=-5.36D-12 R= 9.34D-01 Trust test= 9.34D-01 RLast= 7.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-6.51687856D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24337 0.75663 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 -0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 -0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 0.00000 0.00000 -0.00000 0.00000 2.04145 R18 2.86561 0.00000 0.00000 0.00000 0.00000 2.86561 R19 2.05488 -0.00000 -0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 0.00000 0.00000 2.93679 R22 2.78272 -0.00000 -0.00000 0.00000 -0.00000 2.78272 R23 2.80631 0.00000 0.00000 -0.00000 0.00000 2.80631 R24 2.78774 -0.00000 -0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 -0.00000 -0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 0.00000 -0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 -0.00000 -0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 -0.00000 -0.00000 0.00000 -0.00000 2.05640 R31 2.51117 0.00000 -0.00000 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0.00000 -0.00131 D109 0.00089 -0.00000 -0.00000 0.00000 -0.00000 0.00089 D110 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 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 0.000015 0.000004 NO Predicted change in Energy=-2.165742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584621 5.330258 7.265209 2 9 0 -1.125412 7.963687 3.821210 3 9 0 3.877726 9.621050 3.833796 4 8 0 3.100379 5.639143 4.899510 5 1 0 3.273666 5.388919 3.970147 6 7 0 5.295558 7.402828 0.961021 7 7 0 4.412869 6.002094 2.487231 8 7 0 4.967166 7.072489 3.096492 9 7 0 2.037914 7.548858 8.475191 10 7 0 -0.336807 9.378611 15.477741 11 6 0 4.632024 6.248131 1.207806 12 6 0 5.484380 7.896136 2.171189 13 6 0 4.926705 7.188445 4.545416 14 6 0 3.519859 6.944316 5.056012 15 6 0 2.407643 8.020048 4.911258 16 6 0 1.048161 7.531990 4.566380 17 6 0 0.103989 8.391360 4.139980 18 6 0 0.340291 9.823175 4.264337 19 6 0 1.629404 10.191013 4.202194 20 6 0 2.656474 9.360466 4.347695 21 6 0 3.044773 7.597282 6.287412 22 6 0 2.261843 6.935264 7.351264 23 6 0 0.958165 5.544111 8.847035 24 6 0 1.299526 6.773127 9.341384 25 6 0 0.947518 7.316332 10.666804 26 6 0 0.338431 6.517497 11.643114 27 6 0 0.004406 7.043551 12.880768 28 6 0 0.282817 8.386619 13.160062 29 6 0 0.896311 9.193162 12.195951 30 6 0 1.224930 8.657239 10.959769 31 6 0 -0.060417 8.936576 14.444089 32 1 0 4.301020 5.570796 0.434175 33 1 0 5.970555 8.826973 2.424555 34 1 0 0.817716 6.479361 4.673699 35 1 0 -0.478020 10.458592 4.597191 36 1 0 3.667903 8.390602 6.688353 37 1 0 0.377285 4.763384 9.315537 38 1 0 0.129748 5.472113 11.442462 39 1 0 -0.466018 6.422470 13.634631 40 1 0 1.110216 10.232255 12.419962 41 1 0 1.700108 9.271593 10.204299 42 1 0 5.298545 8.173768 4.816167 43 1 0 5.571030 6.420318 4.982503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112764 0.000000 3 F 5.953471 5.270521 0.000000 4 O 2.826564 4.942018 4.194711 0.000000 5 H 3.703207 5.099362 4.277196 0.977934 0.000000 6 N 7.603248 7.051531 3.896612 4.841600 4.147133 7 N 5.592801 6.024939 3.898263 2.770100 1.967945 8 N 5.644039 6.199916 2.868041 2.964835 2.542759 9 N 2.567434 5.642539 5.405685 4.190625 5.146634 10 N 9.355572 11.768544 12.385577 11.734430 12.703459 11 C 6.842608 6.551418 4.340664 4.042954 3.195921 12 C 6.909478 6.812964 2.884602 4.268631 3.796003 13 C 4.692511 6.144395 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964251 1.379832 1.912845 15 C 3.667890 3.697818 2.425959 2.479664 2.925496 16 C 3.524073 2.337960 3.592672 2.811662 3.146604 17 C 4.618406 1.340128 3.980826 4.138833 4.369251 18 C 5.544357 2.408805 3.569267 5.052490 5.324834 19 C 5.745521 3.563024 2.348516 4.834206 5.081098 20 C 5.089532 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858687 3.287808 2.400765 3.209202 22 C 1.744156 4.999243 4.711380 2.897270 3.853170 23 C 1.714746 5.954372 7.090686 4.492334 5.400895 24 C 2.544337 6.145736 6.715006 4.925366 5.887567 25 C 3.990143 7.181801 7.783819 6.380396 7.346503 26 C 4.704103 8.088046 9.118339 7.340031 8.292389 27 C 6.080046 9.175986 10.173191 8.675131 9.634575 28 C 6.766486 9.453896 10.071069 9.150082 10.118593 29 C 6.301429 8.702600 8.888057 8.409936 9.369521 30 C 4.984772 7.547459 7.664578 7.025166 7.983361 31 C 8.200487 10.720367 11.338244 10.581242 11.550127 32 H 7.355250 6.829648 5.304824 4.624438 3.686683 33 H 7.409140 7.283450 2.645080 4.952330 4.634898 34 H 2.936751 2.589537 4.465345 2.442849 2.777722 35 H 6.137802 2.691805 4.500753 6.010277 6.337974 36 H 3.746803 5.601663 3.115529 3.330551 4.068681 37 H 2.445987 6.533579 8.117850 5.261510 6.111751 38 H 4.425633 8.115839 9.442077 7.187682 8.107197 39 H 6.779940 9.955570 11.187287 9.467583 10.414208 40 H 7.129243 9.169676 9.041843 9.034081 9.976862 41 H 4.917897 7.101971 6.741472 6.579988 7.511051 42 H 5.279828 6.503944 2.253532 3.356069 3.545598 43 H 4.721273 6.969427 3.798880 2.592535 2.714135 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624843 6.143113 0.000000 10 N 15.695936 14.237754 13.665491 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431144 12 C 1.320421 2.198957 1.342420 7.192994 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329523 14 C 4.486902 2.878175 2.439436 3.775236 11.375943 15 C 4.932078 3.737510 3.277561 3.613908 11.001284 16 C 5.572762 4.240837 4.210738 4.032207 11.152845 17 C 6.167282 5.196789 5.145754 4.821196 11.389196 18 C 6.428425 5.860431 5.508005 5.077965 11.242621 19 C 5.632039 5.313739 4.699833 5.040473 11.474491 20 C 4.718757 4.221956 3.484200 4.549809 11.525536 21 C 5.785697 4.342544 3.762044 2.408835 9.953410 22 C 7.089235 5.399680 5.043876 1.299943 8.874827 23 C 9.190050 7.252023 7.174732 2.307193 7.768308 24 C 9.305658 7.567483 7.248439 1.377413 6.864475 25 C 10.635561 8.980050 8.574769 2.458903 5.389582 26 C 11.809489 10.034784 9.735397 3.740012 4.831799 27 C 13.046292 11.337760 10.970956 4.878484 3.509017 28 C 13.225431 11.689851 11.177903 5.072498 2.596077 29 C 12.197635 10.807791 10.191627 4.225050 3.510715 30 C 10.868234 9.433804 8.851378 2.839469 4.834405 31 C 14.588761 13.099157 12.550672 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196227 33 H 2.150754 3.226493 2.129907 7.328672 14.507680 34 H 5.889638 4.234802 4.478540 4.133285 11.245706 35 H 7.476204 6.945005 6.585427 5.462175 10.934929 36 H 6.035502 4.889721 4.040665 2.560896 9.709130 37 H 10.047587 8.027833 8.066938 3.350035 7.731948 38 H 11.843727 9.940934 9.778397 4.093736 5.635768 39 H 13.956262 12.175582 11.874106 5.844506 3.486047 40 H 12.523181 11.289859 10.572950 4.860294 3.488925 41 H 10.092459 8.809190 8.125924 2.464091 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119323 43 H 4.148919 2.782559 2.084950 5.094641 12.401776 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617666 1.516418 0.000000 15 C 4.669381 4.121850 2.677888 1.554084 0.000000 16 C 5.076651 5.054659 3.893786 2.587352 1.485037 17 C 5.804669 5.750652 4.986981 3.821155 2.457553 18 C 6.367283 5.878469 5.296792 4.361677 2.818460 19 C 5.790372 4.924661 4.472742 3.852774 2.412782 20 C 4.842348 3.857265 3.148130 2.661753 1.475209 21 C 5.490170 4.794194 2.596800 1.472554 1.574314 22 C 6.620573 6.175856 3.877935 2.617416 2.674255 23 C 8.505921 8.401522 6.079233 4.784841 4.870481 24 C 8.805467 8.377699 6.027456 4.829451 4.733788 25 C 10.207315 9.648563 7.302170 6.183552 5.979422 26 C 11.287300 10.867328 8.478193 7.327590 7.201193 27 C 12.581955 12.060353 9.681329 8.578756 8.381061 28 C 12.897486 12.167669 9.859689 8.845016 8.525962 29 C 11.973641 11.100834 8.876579 7.932152 7.531737 30 C 10.607208 9.795986 7.550128 6.561642 6.195910 31 C 14.298458 13.507456 11.221010 10.243215 9.889701 32 H 1.080210 3.134448 4.462126 4.884481 5.443160 33 H 3.150011 1.080287 2.876186 4.058925 4.419181 34 H 5.158956 5.481566 4.171696 2.768380 2.226661 35 H 7.438310 6.928339 6.317247 5.342630 3.791066 36 H 5.962894 4.893757 2.760787 2.185908 2.209894 37 H 9.275913 9.324069 7.023688 5.725014 5.841736 38 H 11.208072 10.977454 8.574722 7.378820 7.371391 39 H 13.433034 12.999594 10.596321 9.473766 9.322415 40 H 12.409222 11.385434 9.264925 8.416927 7.934595 41 H 9.933495 8.985736 6.839108 5.935702 5.484819 42 H 4.143982 2.665994 1.087397 2.175499 2.896547 43 H 3.893548 3.176325 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726961 4.044954 3.616469 2.649924 22 C 3.095914 4.133872 4.643437 4.573459 3.880562 23 C 4.720569 5.567118 6.300260 6.604454 6.139453 24 C 4.841458 5.576970 5.999944 6.180780 5.785548 25 C 6.105064 6.668333 6.902505 7.107738 6.857853 26 C 7.184224 7.737141 8.085410 8.398133 8.165717 27 C 8.393870 8.844652 9.059912 9.373622 9.231191 28 C 8.669920 9.021856 9.011156 9.236479 9.178259 29 C 7.809795 8.134453 7.975999 8.089084 8.044954 30 C 6.494063 6.916409 6.853525 6.941245 6.801718 31 C 10.038473 10.319832 10.226141 10.455884 10.464145 32 H 5.612708 6.269262 6.959903 6.533140 5.690499 33 H 5.522169 6.127727 6.006420 4.885304 3.868619 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381288 4.359027 3.684826 2.728058 37 H 5.538027 6.326396 7.149648 7.561299 7.141941 38 H 7.236510 7.864408 8.396520 8.771458 8.475810 39 H 9.260505 9.713384 10.000867 10.371286 10.228830 40 H 8.305060 8.541632 8.202094 8.234255 8.265132 41 H 5.936108 6.332327 6.118536 6.072528 5.934841 42 H 4.305814 5.242899 5.254459 4.231883 2.933983 43 H 4.676036 5.872256 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097030 4.721654 3.024832 2.507392 1.400824 27 C 7.281675 5.973539 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209429 4.268414 2.793506 29 C 6.486413 5.516681 4.953245 3.764001 2.421446 30 C 5.125062 4.130580 3.771787 2.484877 1.400292 31 C 8.829908 7.726985 6.623695 5.706799 4.231903 32 H 6.320221 7.339356 9.052713 9.475913 10.908693 33 H 4.999400 6.450238 8.783478 8.595308 9.769729 34 H 2.968771 3.076152 4.279153 4.701672 6.052659 35 H 4.842935 5.244579 6.654016 6.264958 6.981845 36 H 1.085542 2.129428 4.483871 3.906918 4.937877 37 H 4.931126 3.482383 1.080023 2.211394 2.944254 38 H 6.291920 4.839891 2.725381 2.734145 2.161374 39 H 8.227239 6.869126 5.071577 4.655328 3.406622 40 H 6.949371 6.155330 5.896407 4.634549 3.406264 41 H 4.466928 3.730118 4.035686 2.673466 2.145541 42 H 2.752524 4.145137 6.480886 6.199317 7.341429 43 H 3.077337 4.102062 6.081189 6.113105 7.381800 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249437 13.639026 12.769219 11.391953 33 H 11.047006 12.169960 12.157113 11.016452 9.767274 34 H 6.985980 8.266545 8.714477 7.997197 6.665107 35 H 8.114423 8.972898 8.842778 7.825040 6.828420 36 H 6.256482 7.319957 7.303550 6.217673 4.927901 37 H 2.914796 4.248420 5.283667 5.309341 4.310929 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599603 9.713037 9.737732 8.653325 7.387282 43 H 8.470730 9.682887 9.934989 9.031915 7.721406 31 32 33 34 35 31 C 0.000000 32 H 15.054178 0.000000 33 H 13.448190 4.165531 0.000000 34 H 10.112840 5.561696 6.092756 0.000000 35 H 9.972579 8.003779 6.997617 4.185578 0.000000 36 H 8.622638 6.889622 4.865449 3.979352 5.083131 37 H 6.626399 9.743007 9.761304 4.968422 7.445114 38 H 4.587856 11.772495 11.255788 6.877791 8.490707 39 H 2.672164 14.060656 13.148267 9.052597 9.897765 40 H 2.673248 13.250265 11.202940 8.612453 7.985579 41 H 4.602988 10.766428 8.885877 6.258011 6.131302 42 H 11.045235 5.193493 2.568673 4.792613 6.215873 43 H 11.294527 4.798114 3.534786 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605883 2.255523 0.000000 39 H 8.319473 4.703010 2.462462 0.000000 40 H 6.541008 6.331129 4.957396 4.298185 0.000000 41 H 4.124347 4.781601 4.293615 4.957498 2.485962 42 H 2.492206 7.489582 8.827411 10.680007 8.921724 43 H 3.227047 6.963877 8.499277 10.550131 9.473410 41 42 43 41 H 0.000000 42 H 6.571601 0.000000 43 H 7.097954 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050284611 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000021 -0.000016 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3449 2670. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2154 397. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001573 -0.000000406 -0.000000115 2 9 -0.000000631 -0.000001990 0.000000396 3 9 -0.000001721 0.000001362 -0.000000071 4 8 0.000001083 0.000000781 -0.000000239 5 1 0.000001136 0.000000941 -0.000000277 6 7 -0.000000540 0.000002512 -0.000000310 7 7 0.000000522 0.000001792 -0.000000315 8 7 -0.000000011 0.000002193 -0.000000372 9 7 0.000000173 -0.000000190 0.000000094 10 7 -0.000000217 -0.000002243 0.000000457 11 6 0.000000248 0.000002075 -0.000000457 12 6 -0.000000815 0.000002544 -0.000000386 13 6 -0.000000010 0.000002016 -0.000000354 14 6 0.000000189 0.000001007 -0.000000210 15 6 -0.000000540 0.000000359 -0.000000016 16 6 -0.000000194 -0.000000577 0.000000140 17 6 -0.000000818 -0.000001257 0.000000322 18 6 -0.000001789 -0.000000972 0.000000350 19 6 -0.000002008 -0.000000248 0.000000261 20 6 -0.000001546 0.000000504 0.000000070 21 6 -0.000000063 0.000000648 -0.000000163 22 6 0.000000479 -0.000000020 -0.000000096 23 6 0.000001596 -0.000000897 0.000000019 24 6 0.000000825 -0.000000726 0.000000096 25 6 0.000000639 -0.000001075 0.000000066 26 6 0.000001289 -0.000001534 0.000000128 27 6 0.000001065 -0.000001864 0.000000229 28 6 0.000000178 -0.000001669 0.000000322 29 6 -0.000000472 -0.000001215 0.000000230 30 6 -0.000000265 -0.000000927 0.000000178 31 6 -0.000000018 -0.000002043 0.000000265 32 1 0.000000599 0.000001866 -0.000000370 33 1 -0.000001354 0.000002824 -0.000000358 34 1 0.000000478 -0.000000737 0.000000078 35 1 -0.000002212 -0.000001615 0.000000500 36 1 -0.000000558 0.000001017 -0.000000099 37 1 0.000002174 -0.000001368 0.000000012 38 1 0.000001955 -0.000001680 0.000000099 39 1 0.000001580 -0.000002225 0.000000225 40 1 -0.000001148 -0.000001076 0.000000296 41 1 -0.000000766 -0.000000534 0.000000175 42 1 -0.000000642 0.000002229 -0.000000324 43 1 0.000000558 0.000002420 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002824 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 0.000000091 RMS 0.000000023 Search for a local minimum. Step number 210 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -5.00D-12 DEPred=-2.17D-11 R= 2.31D-01 Trust test= 2.31D-01 RLast= 5.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-9.91631068D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74511 0.25489 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 0.00000 -0.00000 0.00000 -0.00000 2.55180 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 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D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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=-2.282662D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584620 5.330259 7.265208 2 9 0 -1.125411 7.963691 3.821209 3 9 0 3.877729 9.621049 3.833797 4 8 0 3.100377 5.639143 4.899510 5 1 0 3.273664 5.388919 3.970147 6 7 0 5.295558 7.402827 0.961022 7 7 0 4.412867 6.002093 2.487231 8 7 0 4.967166 7.072487 3.096492 9 7 0 2.037914 7.548858 8.475191 10 7 0 -0.336807 9.378610 15.477741 11 6 0 4.632023 6.248131 1.207806 12 6 0 5.484380 7.896134 2.171189 13 6 0 4.926705 7.188443 4.545416 14 6 0 3.519859 6.944316 5.056013 15 6 0 2.407643 8.020049 4.911258 16 6 0 1.048161 7.531992 4.566379 17 6 0 0.103990 8.391363 4.139979 18 6 0 0.340293 9.823177 4.264336 19 6 0 1.629407 10.191015 4.202194 20 6 0 2.656476 9.360467 4.347696 21 6 0 3.044773 7.597282 6.287412 22 6 0 2.261842 6.935265 7.351264 23 6 0 0.958163 5.544112 8.847035 24 6 0 1.299526 6.773127 9.341384 25 6 0 0.947518 7.316332 10.666804 26 6 0 0.338438 6.517494 11.643117 27 6 0 0.004413 7.043548 12.880771 28 6 0 0.282817 8.386618 13.160063 29 6 0 0.896303 9.193164 12.195948 30 6 0 1.224922 8.657241 10.959766 31 6 0 -0.060417 8.936575 14.444089 32 1 0 4.301018 5.570796 0.434175 33 1 0 5.970556 8.826971 2.424556 34 1 0 0.817715 6.479364 4.673698 35 1 0 -0.478017 10.458595 4.597189 36 1 0 3.667903 8.390602 6.688353 37 1 0 0.377283 4.763385 9.315536 38 1 0 0.129762 5.472109 11.442467 39 1 0 -0.466005 6.422465 13.634636 40 1 0 1.110203 10.232258 12.419957 41 1 0 1.700095 9.271597 10.204294 42 1 0 5.298546 8.173765 4.816168 43 1 0 5.571028 6.420315 4.982503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112765 0.000000 3 F 5.953471 5.270522 0.000000 4 O 2.826563 4.942018 4.194711 0.000000 5 H 3.703207 5.099362 4.277196 0.977934 0.000000 6 N 7.603247 7.051530 3.896612 4.841600 4.147133 7 N 5.592800 6.024938 3.898263 2.770100 1.967945 8 N 5.644039 6.199915 2.868041 2.964835 2.542759 9 N 2.567434 5.642540 5.405685 4.190625 5.146633 10 N 9.355572 11.768545 12.385577 11.734429 12.703459 11 C 6.842607 6.551417 4.340664 4.042954 3.195921 12 C 6.909478 6.812963 2.884602 4.268631 3.796003 13 C 4.692510 6.144395 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964250 1.379832 1.912845 15 C 3.667890 3.697818 2.425958 2.479664 2.925496 16 C 3.524073 2.337960 3.592672 2.811662 3.146604 17 C 4.618407 1.340128 3.980826 4.138833 4.369250 18 C 5.544357 2.408805 3.569267 5.052490 5.324834 19 C 5.745521 3.563025 2.348516 4.834206 5.081098 20 C 5.089532 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858688 3.287807 2.400765 3.209201 22 C 1.744156 4.999243 4.711380 2.897270 3.853170 23 C 1.714746 5.954374 7.090686 4.492334 5.400894 24 C 2.544337 6.145738 6.715006 4.925366 5.887566 25 C 3.990143 7.181802 7.783819 6.380396 7.346502 26 C 4.704103 8.088052 9.118339 7.340030 8.292388 27 C 6.080046 9.175992 10.173191 8.675130 9.634574 28 C 6.766486 9.453897 10.071069 9.150082 10.118593 29 C 6.301429 8.702597 8.888057 8.409936 9.369521 30 C 4.984772 7.547455 7.664578 7.025166 7.983361 31 C 8.200487 10.720368 11.338245 10.581241 11.550126 32 H 7.355250 6.829647 5.304824 4.624438 3.686683 33 H 7.409140 7.283450 2.645080 4.952330 4.634898 34 H 2.936752 2.589537 4.465345 2.442848 2.777722 35 H 6.137804 2.691805 4.500753 6.010277 6.337974 36 H 3.746803 5.601663 3.115528 3.330551 4.068681 37 H 2.445987 6.533581 8.117849 5.261509 6.111751 38 H 4.425633 8.115850 9.442078 7.187680 8.107195 39 H 6.779940 9.955579 11.187288 9.467582 10.414206 40 H 7.129243 9.169669 9.041843 9.034082 9.976863 41 H 4.917896 7.101963 6.741472 6.579988 7.511052 42 H 5.279827 6.503944 2.253532 3.356069 3.545598 43 H 4.721273 6.969427 3.798880 2.592534 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624843 6.143113 0.000000 10 N 15.695936 14.237754 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431144 12 C 1.320421 2.198957 1.342420 7.192994 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329523 14 C 4.486902 2.878174 2.439436 3.775236 11.375943 15 C 4.932077 3.737510 3.277561 3.613908 11.001284 16 C 5.572761 4.240836 4.210738 4.032208 11.152845 17 C 6.167281 5.196788 5.145754 4.821196 11.389197 18 C 6.428423 5.860430 5.508004 5.077966 11.242622 19 C 5.632038 5.313738 4.699833 5.040473 11.474492 20 C 4.718757 4.221956 3.484200 4.549809 11.525536 21 C 5.785696 4.342544 3.762044 2.408835 9.953410 22 C 7.089234 5.399679 5.043876 1.299943 8.874827 23 C 9.190050 7.252022 7.174731 2.307193 7.768307 24 C 9.305658 7.567483 7.248439 1.377413 6.864475 25 C 10.635561 8.980050 8.574768 2.458903 5.389582 26 C 11.809488 10.034783 9.735396 3.740012 4.831799 27 C 13.046291 11.337759 10.970955 4.878484 3.509017 28 C 13.225431 11.689851 11.177903 5.072498 2.596077 29 C 12.197636 10.807791 10.191628 4.225051 3.510715 30 C 10.868235 9.433804 8.851379 2.839469 4.834405 31 C 14.588761 13.099157 12.550672 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196227 33 H 2.150754 3.226493 2.129907 7.328672 14.507680 34 H 5.889638 4.234802 4.478540 4.133286 11.245706 35 H 7.476203 6.945004 6.585427 5.462177 10.934931 36 H 6.035502 4.889721 4.040665 2.560896 9.709130 37 H 10.047586 8.027832 8.066938 3.350035 7.731947 38 H 11.843725 9.940932 9.778394 4.093735 5.635768 39 H 13.956261 12.175580 11.874104 5.844506 3.486047 40 H 12.523182 11.289860 10.572952 4.860295 3.488925 41 H 10.092460 8.809191 8.125927 2.464092 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119324 43 H 4.148919 2.782559 2.084950 5.094642 12.401776 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617666 1.516418 0.000000 15 C 4.669381 4.121850 2.677888 1.554084 0.000000 16 C 5.076650 5.054659 3.893786 2.587352 1.485036 17 C 5.804668 5.750651 4.986981 3.821154 2.457553 18 C 6.367282 5.878469 5.296792 4.361677 2.818460 19 C 5.790371 4.924660 4.472742 3.852774 2.412782 20 C 4.842347 3.857265 3.148130 2.661753 1.475209 21 C 5.490170 4.794193 2.596800 1.472554 1.574314 22 C 6.620573 6.175856 3.877935 2.617416 2.674256 23 C 8.505921 8.401521 6.079233 4.784841 4.870482 24 C 8.805466 8.377699 6.027456 4.829450 4.733788 25 C 10.207315 9.648563 7.302170 6.183552 5.979422 26 C 11.287300 10.867327 8.478191 7.327589 7.201194 27 C 12.581954 12.060352 9.681327 8.578756 8.381062 28 C 12.897486 12.167669 9.859689 8.845016 8.525962 29 C 11.973641 11.100835 8.876581 7.932152 7.531736 30 C 10.607209 9.795987 7.550130 6.561643 6.195909 31 C 14.298458 13.507456 11.221011 10.243215 9.889702 32 H 1.080210 3.134448 4.462126 4.884481 5.443160 33 H 3.150011 1.080287 2.876186 4.058925 4.419181 34 H 5.158955 5.481565 4.171696 2.768380 2.226661 35 H 7.438309 6.928338 6.317247 5.342630 3.791066 36 H 5.962893 4.893757 2.760787 2.185908 2.209894 37 H 9.275913 9.324068 7.023688 5.725014 5.841736 38 H 11.208071 10.977451 8.574718 7.378818 7.371393 39 H 13.433033 12.999592 10.596319 9.473765 9.322416 40 H 12.409223 11.385436 9.264928 8.416928 7.934593 41 H 9.933496 8.985738 6.839112 5.935704 5.484817 42 H 4.143982 2.665994 1.087397 2.175500 2.896548 43 H 3.893548 3.176325 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636792 3.726961 4.044954 3.616469 2.649924 22 C 3.095915 4.133872 4.643438 4.573459 3.880562 23 C 4.720569 5.567120 6.300261 6.604455 6.139453 24 C 4.841459 5.576971 5.999946 6.180781 5.785548 25 C 6.105065 6.668334 6.902506 7.107740 6.857854 26 C 7.184228 7.737146 8.085416 8.398136 8.165719 27 C 8.393872 8.844657 9.059917 9.373625 9.231193 28 C 8.669921 9.021857 9.011157 9.236480 9.178260 29 C 7.809793 8.134450 7.975997 8.089083 8.044953 30 C 6.494061 6.916406 6.853522 6.941243 6.801717 31 C 10.038473 10.319833 10.226143 10.455885 10.464146 32 H 5.612707 6.269261 6.959901 6.533138 5.690498 33 H 5.522169 6.127727 6.006420 4.885303 3.868619 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381288 4.359027 3.684826 2.728058 37 H 5.538027 6.326397 7.149649 7.561299 7.141941 38 H 7.236516 7.864416 8.396528 8.771464 8.475813 39 H 9.260509 9.713391 10.000874 10.371291 10.228832 40 H 8.305057 8.541627 8.202089 8.234252 8.265131 41 H 5.936103 6.332320 6.118529 6.072523 5.934839 42 H 4.305814 5.242899 5.254460 4.231884 2.933984 43 H 4.676036 5.872256 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097029 4.721654 3.024832 2.507392 1.400824 27 C 7.281675 5.973538 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209429 4.268414 2.793506 29 C 6.486413 5.516681 4.953244 3.764001 2.421446 30 C 5.125063 4.130581 3.771786 2.484877 1.400292 31 C 8.829909 7.726985 6.623695 5.706799 4.231903 32 H 6.320220 7.339355 9.052712 9.475913 10.908692 33 H 4.999400 6.450238 8.783478 8.595307 9.769729 34 H 2.968771 3.076152 4.279154 4.701673 6.052659 35 H 4.842935 5.244580 6.654017 6.264960 6.981848 36 H 1.085542 2.129428 4.483871 3.906918 4.937877 37 H 4.931126 3.482383 1.080023 2.211394 2.944254 38 H 6.291919 4.839890 2.725382 2.734145 2.161374 39 H 8.227239 6.869125 5.071577 4.655328 3.406622 40 H 6.949372 6.155330 5.896407 4.634549 3.406264 41 H 4.466929 3.730119 4.035686 2.673466 2.145541 42 H 2.752524 4.145137 6.480886 6.199317 7.341429 43 H 3.077337 4.102062 6.081189 6.113105 7.381800 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249437 13.639026 12.769219 11.391953 33 H 11.047004 12.169959 12.157113 11.016454 9.767276 34 H 6.985983 8.266548 8.714478 7.997195 6.665105 35 H 8.114430 8.972904 8.842780 7.825037 6.828416 36 H 6.256481 7.319956 7.303551 6.217675 4.927903 37 H 2.914797 4.248421 5.283666 5.309340 4.310928 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874066 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599601 9.713035 9.737732 8.653327 7.387284 43 H 8.470727 9.682885 9.934989 9.031918 7.721409 31 32 33 34 35 31 C 0.000000 32 H 15.054178 0.000000 33 H 13.448190 4.165531 0.000000 34 H 10.112840 5.561695 6.092756 0.000000 35 H 9.972581 8.003777 6.997617 4.185578 0.000000 36 H 8.622639 6.889621 4.865449 3.979352 5.083131 37 H 6.626398 9.743007 9.761303 4.968422 7.445116 38 H 4.587857 11.772494 11.255786 6.877796 8.490717 39 H 2.672164 14.060655 13.148265 9.052601 9.897774 40 H 2.673248 13.250264 11.202942 8.612450 7.985572 41 H 4.602988 10.766427 8.885880 6.258007 6.131294 42 H 11.045236 5.193493 2.568673 4.792613 6.215874 43 H 11.294527 4.798114 3.534786 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605880 2.255525 0.000000 39 H 8.319472 4.703011 2.462462 0.000000 40 H 6.541010 6.331128 4.957396 4.298185 0.000000 41 H 4.124350 4.781599 4.293615 4.957498 2.485962 42 H 2.492206 7.489582 8.827408 10.680004 8.921728 43 H 3.227048 6.963877 8.499271 10.550127 9.473415 41 42 43 41 H 0.000000 42 H 6.571605 0.000000 43 H 7.097960 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050496889 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000006 0.000004 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2153 426. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 3314 2645. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 2 cycles NFock= 2 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 0.000001576 -0.000000423 -0.000000117 2 9 -0.000000679 -0.000001998 0.000000390 3 9 -0.000001755 0.000001363 -0.000000064 4 8 0.000001103 0.000000777 -0.000000242 5 1 0.000001138 0.000000943 -0.000000273 6 7 -0.000000537 0.000002511 -0.000000270 7 7 0.000000528 0.000001784 -0.000000282 8 7 0.000000022 0.000002260 -0.000000395 9 7 0.000000131 -0.000000199 0.000000125 10 7 -0.000000221 -0.000002230 0.000000483 11 6 0.000000260 0.000002087 -0.000000532 12 6 -0.000000844 0.000002512 -0.000000367 13 6 -0.000000010 0.000002002 -0.000000361 14 6 0.000000164 0.000001019 -0.000000238 15 6 -0.000000552 0.000000408 -0.000000021 16 6 -0.000000170 -0.000000574 0.000000157 17 6 -0.000000753 -0.000001323 0.000000340 18 6 -0.000001793 -0.000000913 0.000000339 19 6 -0.000001938 -0.000000303 0.000000269 20 6 -0.000001565 0.000000493 0.000000046 21 6 -0.000000070 0.000000665 -0.000000179 22 6 0.000000494 -0.000000037 -0.000000109 23 6 0.000001614 -0.000000872 0.000000036 24 6 0.000000814 -0.000000705 0.000000128 25 6 0.000000656 -0.000001069 0.000000030 26 6 0.000001247 -0.000001503 0.000000111 27 6 0.000001029 -0.000001800 0.000000234 28 6 0.000000169 -0.000001651 0.000000366 29 6 -0.000000449 -0.000001260 0.000000284 30 6 -0.000000228 -0.000000963 0.000000203 31 6 0.000000012 -0.000002097 0.000000143 32 1 0.000000600 0.000001860 -0.000000363 33 1 -0.000001368 0.000002805 -0.000000363 34 1 0.000000474 -0.000000722 0.000000076 35 1 -0.000002236 -0.000001604 0.000000510 36 1 -0.000000559 0.000001009 -0.000000091 37 1 0.000002172 -0.000001374 0.000000011 38 1 0.000001909 -0.000001675 0.000000084 39 1 0.000001543 -0.000002212 0.000000195 40 1 -0.000001108 -0.000001094 0.000000304 41 1 -0.000000731 -0.000000544 0.000000195 42 1 -0.000000650 0.000002222 -0.000000326 43 1 0.000000562 0.000002423 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002805 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 0.000000197 RMS 0.000000046 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= 3.18D-12 DEPred=-2.28D-12 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-4.95466441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441040D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 -0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 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2.58512 R35 2.04095 0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 -0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61855 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 -0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 -0.00000 -0.00000 2.64318 R44 2.71818 -0.00000 0.00000 -0.00000 -0.00000 2.71817 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 -0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 -0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 0.00000 0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 0.00000 0.00000 0.00000 0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 -0.00000 0.00000 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0.00000 -0.00597 D96 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14054 D99 3.12777 0.00000 0.00000 0.00001 0.00001 3.12778 D100 -0.00893 0.00000 0.00000 0.00001 0.00001 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13537 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.555723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584653 5.330251 7.265218 2 9 0 -1.125423 7.963646 3.821227 3 9 0 3.877697 9.621052 3.833770 4 8 0 3.100396 5.639146 4.899513 5 1 0 3.273686 5.388922 3.970151 6 7 0 5.295558 7.402832 0.961017 7 7 0 4.412875 6.002103 2.487234 8 7 0 4.967169 7.072502 3.096489 9 7 0 2.037915 7.548862 8.475190 10 7 0 -0.336809 9.378617 15.477737 11 6 0 4.632029 6.248134 1.207808 12 6 0 5.484376 7.896148 2.171181 13 6 0 4.926706 7.188467 4.545412 14 6 0 3.519863 6.944324 5.056012 15 6 0 2.407636 8.020047 4.911259 16 6 0 1.048158 7.531974 4.566390 17 6 0 0.103975 8.391333 4.139990 18 6 0 0.340264 9.823151 4.264335 19 6 0 1.629374 10.190998 4.202186 20 6 0 2.656453 9.360462 4.347685 21 6 0 3.044775 7.597289 6.287410 22 6 0 2.261853 6.935266 7.351266 23 6 0 0.958194 5.544102 8.847044 24 6 0 1.299536 6.773125 9.341387 25 6 0 0.947522 7.316332 10.666804 26 6 0 0.338352 6.517521 11.643083 27 6 0 0.004327 7.043577 12.880736 28 6 0 0.282818 8.386622 13.160061 29 6 0 0.896390 9.193141 12.195980 30 6 0 1.225010 8.657217 10.959799 31 6 0 -0.060418 8.936580 14.444086 32 1 0 4.301028 5.570792 0.434181 33 1 0 5.970548 8.826989 2.424542 34 1 0 0.817721 6.479344 4.673717 35 1 0 -0.478052 10.458563 4.597187 36 1 0 3.667900 8.390614 6.688349 37 1 0 0.377332 4.763365 9.315550 38 1 0 0.129599 5.472157 11.442407 39 1 0 -0.466162 6.422515 13.634574 40 1 0 1.110356 10.232217 12.420013 41 1 0 1.700248 9.271553 10.204353 42 1 0 5.298533 8.173796 4.816158 43 1 0 5.571040 6.420351 4.982505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112764 0.000000 3 F 5.953475 5.270518 0.000000 4 O 2.826562 4.942019 4.194708 0.000000 5 H 3.703207 5.099367 4.277190 0.977935 0.000000 6 N 7.603247 7.051547 3.896606 4.841599 4.147130 7 N 5.592795 6.024943 3.898252 2.770096 1.967939 8 N 5.644037 6.199924 2.868037 2.964835 2.542757 9 N 2.567434 5.642528 5.405696 4.190626 5.146635 10 N 9.355573 11.768529 12.385589 11.734430 12.703460 11 C 6.842604 6.551427 4.340652 4.042951 3.195916 12 C 6.909478 6.812976 2.884599 4.268632 3.796001 13 C 4.692508 6.144397 2.743050 2.420990 2.510331 14 C 3.351248 4.913491 2.964252 1.379831 1.912844 15 C 3.667891 3.697818 2.425959 2.479666 2.925499 16 C 3.524072 2.337961 3.592669 2.811663 3.146609 17 C 4.618407 1.340128 3.980824 4.138834 4.369254 18 C 5.544363 2.408805 3.569267 5.052492 5.324838 19 C 5.745523 3.563023 2.348516 4.834204 5.081096 20 C 5.089534 4.065813 1.350353 3.788112 4.036910 21 C 2.868366 4.858685 3.287815 2.400766 3.209202 22 C 1.744156 4.999238 4.711388 2.897270 3.853171 23 C 1.714746 5.954366 7.090693 4.492334 5.400895 24 C 2.544337 6.145724 6.715016 4.925367 5.887568 25 C 3.990143 7.181785 7.783831 6.380397 7.346504 26 C 4.704102 8.087975 9.118346 7.340039 8.292395 27 C 6.080046 9.175923 10.173199 8.675136 9.634580 28 C 6.766488 9.453881 10.071082 9.150084 10.118595 29 C 6.301431 8.702635 8.888074 8.409932 9.369519 30 C 4.984775 7.547502 7.664595 7.025161 7.983358 31 C 8.200488 10.720352 11.338257 10.581242 11.550127 32 H 7.355244 6.829656 5.304810 4.624433 3.686677 33 H 7.409143 7.283467 2.645086 4.952332 4.634897 34 H 2.936746 2.589537 4.465343 2.442851 2.777731 35 H 6.137812 2.691804 4.500754 6.010281 6.337979 36 H 3.746801 5.601664 3.115544 3.330551 4.068681 37 H 2.445985 6.533579 8.117856 5.261507 6.111749 38 H 4.425633 8.115724 9.442083 7.187696 8.107208 39 H 6.779939 9.955475 11.187293 9.467592 10.414214 40 H 7.129246 9.169746 9.041863 9.034073 9.976857 41 H 4.917900 7.102065 6.741495 6.579978 7.511045 42 H 5.279825 6.503941 2.253532 3.356070 3.545597 43 H 4.721269 6.969429 3.798880 2.592537 2.714138 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191237 6.624841 6.143115 0.000000 10 N 15.695938 14.237750 13.665491 7.617282 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431142 12 C 1.320420 2.198957 1.342420 7.192998 14.599601 13 C 3.609695 2.430551 1.454119 4.890619 12.329521 14 C 4.486904 2.878171 2.439437 3.775237 11.375943 15 C 4.932085 3.737510 3.277566 3.613905 11.001279 16 C 5.572774 4.240839 4.210745 4.032198 11.152835 17 C 6.167296 5.196791 5.145762 4.821187 11.389185 18 C 6.428437 5.860432 5.508011 5.077963 11.242617 19 C 5.632047 5.313735 4.699835 5.040472 11.474489 20 C 4.718762 4.221952 3.484201 4.549811 11.525537 21 C 5.785699 4.342541 3.762044 2.408836 9.953409 22 C 7.089236 5.399676 5.043877 1.299943 8.874826 23 C 9.190050 7.252018 7.174731 2.307193 7.768310 24 C 9.305660 7.567480 7.248441 1.377413 6.864475 25 C 10.635564 8.980047 8.574770 2.458902 5.389583 26 C 11.809497 10.034788 9.735410 3.740017 4.831799 27 C 13.046299 11.337762 10.970967 4.878487 3.509017 28 C 13.225434 11.689848 11.177904 5.072497 2.596076 29 C 12.197634 10.807781 10.191618 4.225046 3.510714 30 C 10.868233 9.433794 8.851368 2.839463 4.834404 31 C 14.588763 13.099153 12.550672 6.477382 1.157681 32 H 2.150120 2.100848 3.128380 8.584420 16.196223 33 H 2.150753 3.226493 2.129907 7.328679 14.507686 34 H 5.889651 4.234807 4.478549 4.133272 11.245692 35 H 7.476216 6.945006 6.585433 5.462176 10.934927 36 H 6.035505 4.889718 4.040665 2.560898 9.709129 37 H 10.047585 8.027825 8.066935 3.350035 7.731953 38 H 11.843740 9.940947 9.778422 4.093746 5.635766 39 H 13.956271 12.175588 11.874123 5.844511 3.486047 40 H 12.523176 11.289845 10.572932 4.860287 3.488925 41 H 10.092454 8.809175 8.125904 2.464079 5.654171 42 H 3.931476 3.305227 2.068794 4.940717 12.119321 43 H 4.148919 2.782563 2.084950 5.094640 12.401770 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617669 1.516418 0.000000 15 C 4.669384 4.121857 2.677888 1.554085 0.000000 16 C 5.076657 5.054669 3.893787 2.587352 1.485037 17 C 5.804676 5.750663 4.986982 3.821155 2.457553 18 C 6.367287 5.878479 5.296793 4.361680 2.818462 19 C 5.790372 4.924668 4.472739 3.852773 2.412780 20 C 4.842346 3.857270 3.148128 2.661753 1.475208 21 C 5.490169 4.794196 2.596798 1.472554 1.574313 22 C 6.620571 6.175859 3.877934 2.617416 2.674254 23 C 8.505918 8.401523 6.079232 4.784840 4.870481 24 C 8.805465 8.377703 6.027457 4.829451 4.733785 25 C 10.207313 9.648567 7.302171 6.183553 5.979418 26 C 11.287303 10.867341 8.478213 7.327598 7.201179 27 C 12.581956 12.060364 9.681345 8.578762 8.381047 28 C 12.897485 12.167673 9.859688 8.845016 8.525958 29 C 11.973637 11.100829 8.876562 7.932146 7.531744 30 C 10.607205 9.795980 7.550109 6.561636 6.195920 31 C 14.298456 13.507458 11.221009 10.243214 9.889697 32 H 1.080209 3.134448 4.462126 4.884478 5.443161 33 H 3.150010 1.080287 2.876187 4.058930 4.419192 34 H 5.158965 5.481576 4.171699 2.768380 2.226661 35 H 7.438315 6.928349 6.317248 5.342633 3.791069 36 H 5.962893 4.893760 2.760784 2.185909 2.209894 37 H 9.275908 9.324068 7.023684 5.725011 5.841737 38 H 11.208079 10.977477 8.574759 7.378835 7.371369 39 H 13.433037 12.999611 10.596347 9.473775 9.322395 40 H 12.409216 11.385422 9.264895 8.416917 7.934609 41 H 9.933489 8.985722 6.839071 5.935690 5.484843 42 H 4.143982 2.665995 1.087397 2.175499 2.896544 43 H 3.893551 3.176324 1.093718 2.118319 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416991 1.456502 0.000000 19 C 2.746064 2.359980 1.342006 0.000000 20 C 2.444957 2.738155 2.363421 1.328853 0.000000 21 C 2.636789 3.726959 4.044957 3.616469 2.649926 22 C 3.095909 4.133868 4.643439 4.573459 3.880565 23 C 4.720564 5.567115 6.300263 6.604455 6.139456 24 C 4.841450 5.576961 5.999943 6.180779 5.785550 25 C 6.105054 6.668321 6.902501 7.107737 6.857855 26 C 7.184186 7.737087 8.085364 8.398103 8.165705 27 C 8.393835 8.844605 9.059871 9.373595 9.231181 28 C 8.669911 9.021846 9.011152 9.236478 9.178262 29 C 7.809811 8.134482 7.976038 8.089112 8.044971 30 C 6.494084 6.916445 6.853570 6.941278 6.801738 31 C 10.038463 10.319822 10.226137 10.455883 10.464147 32 H 5.612713 6.269267 6.959905 6.533138 5.690495 33 H 5.522183 6.127743 6.006436 4.885317 3.868630 34 H 1.082889 2.109502 3.402441 3.828511 3.433376 35 H 3.300786 2.195729 1.088200 2.160755 3.330645 36 H 3.478940 4.381290 4.359033 3.684831 2.728066 37 H 5.538025 6.326397 7.149656 7.561303 7.141945 38 H 7.236450 7.864321 8.396442 8.771408 8.475789 39 H 9.260455 9.713313 10.000802 10.371244 10.228811 40 H 8.305094 8.541689 8.202162 8.234305 8.265159 41 H 5.936159 6.332407 6.118629 6.072595 5.934879 42 H 4.305811 5.242896 5.254456 4.231878 2.933979 43 H 4.676037 5.872257 6.281388 5.510300 4.188326 21 22 23 24 25 21 C 0.000000 22 C 1.477508 0.000000 23 C 3.888588 2.423266 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475032 0.000000 26 C 6.097036 4.721659 3.024828 2.507392 1.400824 27 C 7.281680 5.973541 4.407830 3.778586 2.421881 28 C 7.448811 6.305959 5.209431 4.268415 2.793507 29 C 6.486408 5.516678 4.953249 3.764001 2.421446 30 C 5.125057 4.130577 3.771792 2.484878 1.400292 31 C 8.829908 7.726984 6.623697 5.706799 4.231903 32 H 6.320218 7.339352 9.052707 9.475909 10.908689 33 H 4.999406 6.450243 8.783482 8.595315 9.769736 34 H 2.968766 3.076143 4.279143 4.701659 6.052644 35 H 4.842939 5.244584 6.654022 6.264959 6.981843 36 H 1.085542 2.129428 4.483871 3.906920 4.937878 37 H 4.931126 3.482382 1.080023 2.211394 2.944257 38 H 6.291933 4.839900 2.725373 2.734147 2.161375 39 H 8.227247 6.869130 5.071573 4.655328 3.406622 40 H 6.949363 6.155325 5.896413 4.634549 3.406265 41 H 4.466917 3.730112 4.035694 2.673466 2.145541 42 H 2.752521 4.145136 6.480885 6.199318 7.341431 43 H 3.077333 4.102058 6.081186 6.113104 7.381799 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438396 2.456682 3.724328 32 H 11.926382 13.249433 13.639022 12.769216 11.391951 33 H 11.047025 12.169977 12.157120 11.016448 9.767270 34 H 6.985938 8.266507 8.714464 7.997207 6.665122 35 H 8.114369 8.972849 8.842776 7.825091 6.828478 36 H 6.256497 7.319968 7.303551 6.217662 4.927888 37 H 2.914789 4.248417 5.283672 5.309351 4.310939 38 H 1.084729 2.133974 3.386432 3.873185 3.402565 39 H 2.149955 1.084135 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149166 1.083494 42 H 8.599625 9.713055 9.737732 8.653306 7.387260 43 H 8.470759 9.682911 9.934986 9.031884 7.721372 31 32 33 34 35 31 C 0.000000 32 H 15.054174 0.000000 33 H 13.448196 4.165531 0.000000 34 H 10.112826 5.561704 6.092769 0.000000 35 H 9.972576 8.003782 6.997632 4.185579 0.000000 36 H 8.622638 6.889620 4.865455 3.979349 5.083139 37 H 6.626404 9.743000 9.761306 4.968415 7.445127 38 H 4.587855 11.772492 11.255819 6.877725 8.490614 39 H 2.672164 14.060651 13.148291 9.052544 9.897687 40 H 2.673248 13.250262 11.202927 8.612479 7.985668 41 H 4.602987 10.766426 8.885862 6.258052 6.131419 42 H 11.045234 5.193492 2.568674 4.792612 6.215870 43 H 11.294522 4.798118 3.534782 4.763703 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605909 2.255499 0.000000 39 H 8.319491 4.703002 2.462460 0.000000 40 H 6.540987 6.331142 4.957396 4.298185 0.000000 41 H 4.124317 4.781615 4.293615 4.957497 2.485961 42 H 2.492203 7.489579 8.827452 10.680036 8.921690 43 H 3.227039 6.963870 8.499334 10.550171 9.473360 41 42 43 41 H 0.000000 42 H 6.571558 0.000000 43 H 7.097892 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050779775 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000070 -0.000053 0.000035 Rot= 1.000000 0.000001 -0.000000 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2566 304. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1794 1303. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001586 -0.000000573 -0.000000001 2 9 -0.000000665 -0.000002106 0.000000421 3 9 -0.000001817 0.000001331 0.000000046 4 8 0.000001057 0.000000627 -0.000000314 5 1 0.000001056 0.000000908 -0.000000243 6 7 -0.000001083 0.000002842 -0.000000757 7 7 0.000000816 0.000001947 -0.000000578 8 7 -0.000000570 0.000002363 -0.000000265 9 7 0.000000397 -0.000000336 -0.000000167 10 7 -0.000000216 -0.000002385 0.000000184 11 6 0.000000375 0.000001605 -0.000000118 12 6 -0.000000100 0.000001988 0.000000015 13 6 -0.000000207 0.000001984 -0.000000361 14 6 0.000000375 0.000001632 -0.000000193 15 6 -0.000000416 -0.000000275 -0.000000137 16 6 -0.000000607 -0.000000464 0.000000040 17 6 -0.000000744 -0.000000896 0.000000239 18 6 -0.000001744 -0.000001517 0.000000450 19 6 -0.000002291 0.000000358 0.000000001 20 6 -0.000001191 0.000000541 0.000000153 21 6 -0.000000155 0.000000452 0.000000398 22 6 0.000000414 0.000000313 0.000000045 23 6 0.000001591 -0.000000845 -0.000000252 24 6 0.000000878 -0.000000756 -0.000000037 25 6 0.000000585 -0.000000952 0.000000302 26 6 0.000001380 -0.000001549 -0.000000076 27 6 0.000001066 -0.000001633 0.000000351 28 6 0.000000182 -0.000002053 -0.000000101 29 6 -0.000000517 -0.000001079 0.000000397 30 6 -0.000000322 -0.000001171 0.000000007 31 6 -0.000000075 -0.000001632 0.000001035 32 1 0.000000605 0.000001921 -0.000000538 33 1 -0.000001381 0.000003002 -0.000000345 34 1 0.000000533 -0.000000841 0.000000044 35 1 -0.000002091 -0.000001582 0.000000562 36 1 -0.000000556 0.000001143 -0.000000186 37 1 0.000002110 -0.000001391 0.000000050 38 1 0.000001995 -0.000001749 0.000000094 39 1 0.000001553 -0.000002250 0.000000265 40 1 -0.000001146 -0.000001068 0.000000319 41 1 -0.000000701 -0.000000487 0.000000074 42 1 -0.000000607 0.000002311 -0.000000294 43 1 0.000000649 0.000002320 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003002 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 0.000000517 RMS 0.000000100 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= 6.87D-11 DEPred=-3.56D-11 R=-1.93D+00 Trust test=-1.93D+00 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-1.15302639D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45763 0.54237 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 -0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 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0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14120 0.00000 0.00000 -0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.678050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584633 5.330255 7.265212 2 9 0 -1.125417 7.963669 3.821219 3 9 0 3.877713 9.621051 3.833784 4 8 0 3.100386 5.639144 4.899511 5 1 0 3.273675 5.388920 3.970149 6 7 0 5.295559 7.402830 0.961019 7 7 0 4.412874 6.002097 2.487232 8 7 0 4.967168 7.072495 3.096491 9 7 0 2.037915 7.548859 8.475190 10 7 0 -0.336807 9.378614 15.477739 11 6 0 4.632029 6.248132 1.207807 12 6 0 5.484378 7.896141 2.171185 13 6 0 4.926706 7.188454 4.545414 14 6 0 3.519861 6.944320 5.056012 15 6 0 2.407640 8.020047 4.911258 16 6 0 1.048159 7.531982 4.566384 17 6 0 0.103982 8.391348 4.139985 18 6 0 0.340279 9.823164 4.264339 19 6 0 1.629390 10.191007 4.202192 20 6 0 2.656464 9.360465 4.347691 21 6 0 3.044773 7.597285 6.287411 22 6 0 2.261847 6.935265 7.351265 23 6 0 0.958175 5.544108 8.847038 24 6 0 1.299530 6.773126 9.341385 25 6 0 0.947520 7.316332 10.666804 26 6 0 0.338397 6.517507 11.643101 27 6 0 0.004372 7.043562 12.880754 28 6 0 0.282818 8.386621 13.160062 29 6 0 0.896345 9.193153 12.195963 30 6 0 1.224965 8.657230 10.959782 31 6 0 -0.060417 8.936578 14.444087 32 1 0 4.301027 5.570793 0.434177 33 1 0 5.970550 8.826981 2.424550 34 1 0 0.817718 6.479353 4.673705 35 1 0 -0.478034 10.458579 4.597193 36 1 0 3.667901 8.390607 6.688351 37 1 0 0.377303 4.763377 9.315541 38 1 0 0.129684 5.472132 11.442439 39 1 0 -0.466080 6.422490 13.634607 40 1 0 1.110277 10.232239 12.419983 41 1 0 1.700169 9.271576 10.204321 42 1 0 5.298539 8.173780 4.816163 43 1 0 5.571034 6.420332 4.982504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112762 0.000000 3 F 5.953473 5.270520 0.000000 4 O 2.826563 4.942019 4.194710 0.000000 5 H 3.703208 5.099365 4.277194 0.977934 0.000000 6 N 7.603248 7.051540 3.896610 4.841600 4.147132 7 N 5.592800 6.024945 3.898260 2.770099 1.967943 8 N 5.644039 6.199921 2.868040 2.964835 2.542759 9 N 2.567434 5.642534 5.405690 4.190625 5.146634 10 N 9.355573 11.768536 12.385582 11.734430 12.703460 11 C 6.842607 6.551426 4.340660 4.042953 3.195919 12 C 6.909478 6.812971 2.884601 4.268631 3.796003 13 C 4.692510 6.144397 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964252 1.379831 1.912845 15 C 3.667890 3.697818 2.425959 2.479665 2.925498 16 C 3.524072 2.337960 3.592670 2.811663 3.146607 17 C 4.618405 1.340128 3.980825 4.138834 4.369253 18 C 5.544357 2.408805 3.569267 5.052491 5.324837 19 C 5.745520 3.563024 2.348516 4.834205 5.081098 20 C 5.089532 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858686 3.287811 2.400765 3.209202 22 C 1.744156 4.999240 4.711384 2.897270 3.853171 23 C 1.714746 5.954367 7.090689 4.492334 5.400895 24 C 2.544337 6.145730 6.715010 4.925367 5.887567 25 C 3.990143 7.181793 7.783824 6.380397 7.346503 26 C 4.704103 8.088014 9.118342 7.340035 8.292392 27 C 6.080046 9.175958 10.173194 8.675133 9.634577 28 C 6.766487 9.453888 10.071074 9.150083 10.118594 29 C 6.301430 8.702614 8.888064 8.409934 9.369520 30 C 4.984773 7.547476 7.664585 7.025164 7.983360 31 C 8.200488 10.720359 11.338249 10.581242 11.550127 32 H 7.355249 6.829657 5.304819 4.624437 3.686682 33 H 7.409141 7.283457 2.645082 4.952331 4.634898 34 H 2.936749 2.589537 4.465344 2.442850 2.777726 35 H 6.137803 2.691805 4.500753 6.010278 6.337977 36 H 3.746803 5.601663 3.115536 3.330551 4.068681 37 H 2.445986 6.533576 8.117852 5.261509 6.111751 38 H 4.425633 8.115789 9.442080 7.187689 8.107202 39 H 6.779940 9.955528 11.187290 9.467587 10.414211 40 H 7.129244 9.169705 9.041851 9.034078 9.976860 41 H 4.917898 7.102010 6.741482 6.579983 7.511048 42 H 5.279827 6.503943 2.253532 3.356069 3.545598 43 H 4.721272 6.969429 3.798881 2.592536 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624843 6.143114 0.000000 10 N 15.695936 14.237753 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825355 15.431144 12 C 1.320421 2.198957 1.342420 7.192996 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329521 14 C 4.486903 2.878174 2.439436 3.775237 11.375943 15 C 4.932081 3.737511 3.277563 3.613907 11.001282 16 C 5.572767 4.240840 4.210742 4.032204 11.152841 17 C 6.167289 5.196794 5.145759 4.821191 11.389190 18 C 6.428432 5.860435 5.508009 5.077962 11.242616 19 C 5.632044 5.313740 4.699835 5.040471 11.474488 20 C 4.718760 4.221957 3.484201 4.549809 11.525536 21 C 5.785698 4.342543 3.762044 2.408835 9.953409 22 C 7.089235 5.399679 5.043877 1.299943 8.874827 23 C 9.190050 7.252022 7.174732 2.307193 7.768309 24 C 9.305659 7.567483 7.248440 1.377413 6.864475 25 C 10.635562 8.980049 8.574769 2.458903 5.389583 26 C 11.809492 10.034786 9.735403 3.740014 4.831799 27 C 13.046295 11.337762 10.970961 4.878485 3.509017 28 C 13.225432 11.689851 11.177903 5.072498 2.596077 29 C 12.197635 10.807787 10.191623 4.225048 3.510715 30 C 10.868234 9.433801 8.851373 2.839466 4.834405 31 C 14.588762 13.099156 12.550672 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196227 33 H 2.150753 3.226493 2.129907 7.328674 14.507681 34 H 5.889643 4.234806 4.478544 4.133281 11.245701 35 H 7.476211 6.945009 6.585431 5.462173 10.934924 36 H 6.035503 4.889721 4.040665 2.560896 9.709129 37 H 10.047586 8.027831 8.066937 3.350035 7.731950 38 H 11.843733 9.940941 9.778408 4.093740 5.635767 39 H 13.956266 12.175585 11.874113 5.844508 3.486047 40 H 12.523178 11.289854 10.572942 4.860291 3.488925 41 H 10.092456 8.809184 8.125915 2.464086 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119322 43 H 4.148919 2.782560 2.084950 5.094640 12.401773 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617667 1.516418 0.000000 15 C 4.669384 4.121853 2.677887 1.554085 0.000000 16 C 5.076656 5.054664 3.893787 2.587352 1.485037 17 C 5.804675 5.750658 4.986982 3.821155 2.457553 18 C 6.367289 5.878475 5.296793 4.361678 2.818460 19 C 5.790375 4.924665 4.472741 3.852774 2.412781 20 C 4.842349 3.857268 3.148129 2.661753 1.475209 21 C 5.490170 4.794194 2.596799 1.472554 1.574314 22 C 6.620573 6.175857 3.877934 2.617416 2.674255 23 C 8.505921 8.401522 6.079233 4.784841 4.870481 24 C 8.805467 8.377701 6.027456 4.829451 4.733787 25 C 10.207315 9.648564 7.302170 6.183552 5.979421 26 C 11.287302 10.867333 8.478201 7.327593 7.201187 27 C 12.581956 12.060357 9.681335 8.578759 8.381055 28 C 12.897487 12.167670 9.859688 8.845016 8.525960 29 C 11.973640 11.100831 8.876571 7.932149 7.531740 30 C 10.607207 9.795983 7.550119 6.561639 6.195914 31 C 14.298458 13.507456 11.221010 10.243214 9.889700 32 H 1.080210 3.134448 4.462126 4.884480 5.443162 33 H 3.150011 1.080287 2.876186 4.058926 4.419184 34 H 5.158961 5.481570 4.171697 2.768380 2.226661 35 H 7.438316 6.928345 6.317247 5.342630 3.791067 36 H 5.962894 4.893758 2.760786 2.185908 2.209894 37 H 9.275912 9.324068 7.023687 5.725013 5.841736 38 H 11.208076 10.977464 8.574738 7.378827 7.371382 39 H 13.433036 12.999601 10.596332 9.473770 9.322406 40 H 12.409220 11.385428 9.264912 8.416922 7.934601 41 H 9.933493 8.985730 6.839091 5.935696 5.484829 42 H 4.143982 2.665994 1.087397 2.175499 2.896545 43 H 3.893549 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726960 4.044954 3.616468 2.649925 22 C 3.095912 4.133869 4.643436 4.573458 3.880563 23 C 4.720566 5.567115 6.300258 6.604453 6.139453 24 C 4.841455 5.576965 5.999941 6.180778 5.785548 25 C 6.105060 6.668326 6.902500 7.107736 6.857854 26 C 7.184208 7.737116 8.085388 8.398118 8.165711 27 C 8.393855 8.844631 9.059892 9.373608 9.231186 28 C 8.669917 9.021850 9.011151 9.236477 9.178259 29 C 7.809802 8.134464 7.976013 8.089094 8.044960 30 C 6.494072 6.916424 6.853541 6.941257 6.801726 31 C 10.038469 10.319826 10.226137 10.455882 10.464145 32 H 5.612713 6.269269 6.959909 6.533143 5.690500 33 H 5.522174 6.127733 6.006427 4.885309 3.868623 34 H 1.082889 2.109502 3.402440 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160755 3.330644 36 H 3.478941 4.381288 4.359028 3.684827 2.728061 37 H 5.538025 6.326394 7.149648 7.561298 7.141941 38 H 7.236485 7.864370 8.396484 8.771435 8.475801 39 H 9.260484 9.713352 10.000836 10.371266 10.228821 40 H 8.305075 8.541655 8.202120 8.234274 8.265143 41 H 5.936130 6.332360 6.118574 6.072555 5.934857 42 H 4.305813 5.242897 5.254457 4.231881 2.933981 43 H 4.676037 5.872257 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475032 0.000000 26 C 6.097032 4.721656 3.024831 2.507392 1.400824 27 C 7.281677 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486411 5.516680 4.953247 3.764001 2.421446 30 C 5.125059 4.130579 3.771789 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320220 7.339355 9.052712 9.475913 10.908692 33 H 4.999402 6.450239 8.783479 8.595310 9.769731 34 H 2.968770 3.076149 4.279149 4.701668 6.052654 35 H 4.842935 5.244578 6.654014 6.264954 6.981840 36 H 1.085542 2.129428 4.483871 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944255 38 H 6.291926 4.839895 2.725378 2.734146 2.161375 39 H 8.227242 6.869127 5.071575 4.655328 3.406622 40 H 6.949367 6.155328 5.896410 4.634549 3.406265 41 H 4.466923 3.730116 4.035689 2.673466 2.145541 42 H 2.752522 4.145137 6.480886 6.199317 7.341429 43 H 3.077335 4.102060 6.081188 6.113104 7.381799 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249437 13.639026 12.769219 11.391953 33 H 11.047013 12.169966 12.157114 11.016449 9.767271 34 H 6.985963 8.266530 8.714473 7.997203 6.665115 35 H 8.114396 8.972872 8.842773 7.825057 6.828440 36 H 6.256488 7.319961 7.303550 6.217668 4.927895 37 H 2.914793 4.248419 5.283669 5.309346 4.310933 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873379 3.395354 2.149167 1.083494 42 H 8.599612 9.713044 9.737731 8.653316 7.387272 43 H 8.470742 9.682897 9.934987 9.031901 7.721391 31 32 33 34 35 31 C 0.000000 32 H 15.054178 0.000000 33 H 13.448191 4.165531 0.000000 34 H 10.112836 5.561701 6.092760 0.000000 35 H 9.972573 8.003785 6.997623 4.185578 0.000000 36 H 8.622638 6.889622 4.865451 3.979351 5.083132 37 H 6.626401 9.743005 9.761304 4.968419 7.445115 38 H 4.587856 11.772496 11.255801 6.877764 8.490663 39 H 2.672164 14.060655 13.148276 9.052576 9.897727 40 H 2.673248 13.250264 11.202932 8.612466 7.985613 41 H 4.602988 10.766428 8.885869 6.258030 6.131348 42 H 11.045234 5.193493 2.568673 4.792612 6.215871 43 H 11.294524 4.798116 3.534785 4.763702 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605894 2.255513 0.000000 39 H 8.319480 4.703007 2.462461 0.000000 40 H 6.540998 6.331134 4.957396 4.298185 0.000000 41 H 4.124333 4.781606 4.293615 4.957497 2.485961 42 H 2.492204 7.489581 8.827429 10.680019 8.921708 43 H 3.227044 6.963875 8.499302 10.550148 9.473388 41 42 43 41 H 0.000000 42 H 6.571581 0.000000 43 H 7.097927 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050206925 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000038 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 919 280. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2852 1709. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001544 -0.000000361 0.000000007 2 9 -0.000000472 -0.000001988 0.000000447 3 9 -0.000001651 0.000001359 -0.000000067 4 8 0.000001036 0.000000727 -0.000000257 5 1 0.000001132 0.000000958 -0.000000273 6 7 -0.000000613 0.000002502 -0.000000593 7 7 0.000000594 0.000001831 -0.000000585 8 7 -0.000000328 0.000001891 -0.000000289 9 7 0.000000359 -0.000000108 -0.000000264 10 7 -0.000000185 -0.000002314 0.000000286 11 6 0.000000204 0.000001958 -0.000000023 12 6 -0.000000574 0.000002646 -0.000000383 13 6 -0.000000006 0.000002030 -0.000000303 14 6 0.000000307 0.000001071 -0.000000130 15 6 -0.000000457 0.000000114 0.000000061 16 6 -0.000000404 -0.000000602 0.000000050 17 6 -0.000001016 -0.000000971 0.000000222 18 6 -0.000001799 -0.000001244 0.000000408 19 6 -0.000002327 0.000000038 0.000000179 20 6 -0.000001330 0.000000532 0.000000090 21 6 -0.000000096 0.000000581 0.000000073 22 6 0.000000486 0.000000114 0.000000003 23 6 0.000001581 -0.000001120 -0.000000108 24 6 0.000000819 -0.000000859 -0.000000097 25 6 0.000000574 -0.000001053 0.000000241 26 6 0.000001159 -0.000001658 0.000000304 27 6 0.000001078 -0.000001666 0.000000225 28 6 0.000000198 -0.000001724 0.000000196 29 6 -0.000000539 -0.000001283 0.000000455 30 6 -0.000000203 -0.000000713 0.000000231 31 6 -0.000000021 -0.000001978 0.000000400 32 1 0.000000614 0.000001905 -0.000000426 33 1 -0.000001307 0.000002978 -0.000000335 34 1 0.000000508 -0.000000803 0.000000086 35 1 -0.000002106 -0.000001638 0.000000482 36 1 -0.000000572 0.000001051 -0.000000170 37 1 0.000002174 -0.000001349 0.000000033 38 1 0.000001934 -0.000001674 0.000000049 39 1 0.000001537 -0.000002216 0.000000182 40 1 -0.000001101 -0.000001128 0.000000283 41 1 -0.000000687 -0.000000542 0.000000114 42 1 -0.000000606 0.000002304 -0.000000313 43 1 0.000000562 0.000002404 -0.000000492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002978 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 0.000000266 RMS 0.000000063 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= -6.82D-11 DEPred=-3.68D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-4.05949092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61542 0.38458 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 -0.00000 0.00000 -0.00000 2.60750 R7 2.55952 0.00000 -0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 -0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 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0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 -0.00000 0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.005025D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584642 5.330252 7.265215 2 9 0 -1.125418 7.963659 3.821221 3 9 0 3.877708 9.621052 3.833783 4 8 0 3.100391 5.639144 4.899512 5 1 0 3.273678 5.388920 3.970149 6 7 0 5.295556 7.402834 0.961018 7 7 0 4.412873 6.002100 2.487231 8 7 0 4.967167 7.072498 3.096490 9 7 0 2.037916 7.548860 8.475190 10 7 0 -0.336809 9.378618 15.477737 11 6 0 4.632027 6.248135 1.207806 12 6 0 5.484377 7.896145 2.171184 13 6 0 4.926706 7.188458 4.545413 14 6 0 3.519862 6.944320 5.056012 15 6 0 2.407639 8.020046 4.911259 16 6 0 1.048159 7.531978 4.566386 17 6 0 0.103980 8.391341 4.139987 18 6 0 0.340273 9.823158 4.264339 19 6 0 1.629384 10.191003 4.202192 20 6 0 2.656460 9.360463 4.347691 21 6 0 3.044775 7.597285 6.287411 22 6 0 2.261850 6.935264 7.351266 23 6 0 0.958183 5.544104 8.847040 24 6 0 1.299533 6.773125 9.341385 25 6 0 0.947521 7.316332 10.666804 26 6 0 0.338379 6.517513 11.643094 27 6 0 0.004353 7.043570 12.880747 28 6 0 0.282817 8.386623 13.160061 29 6 0 0.896363 9.193149 12.195969 30 6 0 1.224983 8.657225 10.959788 31 6 0 -0.060418 8.936581 14.444086 32 1 0 4.301025 5.570796 0.434177 33 1 0 5.970548 8.826985 2.424548 34 1 0 0.817721 6.479348 4.673707 35 1 0 -0.478041 10.458570 4.597193 36 1 0 3.667901 8.390609 6.688351 37 1 0 0.377314 4.763371 9.315545 38 1 0 0.129650 5.472142 11.442427 39 1 0 -0.466114 6.422502 13.634594 40 1 0 1.110309 10.232231 12.419994 41 1 0 1.700201 9.271566 10.204333 42 1 0 5.298537 8.173785 4.816161 43 1 0 5.571037 6.420338 4.982503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112764 0.000000 3 F 5.953474 5.270520 0.000000 4 O 2.826563 4.942018 4.194710 0.000000 5 H 3.703208 5.099364 4.277194 0.977934 0.000000 6 N 7.603248 7.051539 3.896609 4.841600 4.147133 7 N 5.592799 6.024941 3.898258 2.770098 1.967943 8 N 5.644039 6.199920 2.868039 2.964835 2.542758 9 N 2.567434 5.642532 5.405689 4.190626 5.146634 10 N 9.355574 11.768534 12.385580 11.734431 12.703460 11 C 6.842607 6.551423 4.340659 4.042953 3.195919 12 C 6.909479 6.812971 2.884601 4.268632 3.796003 13 C 4.692510 6.144396 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964252 1.379831 1.912845 15 C 3.667891 3.697818 2.425959 2.479665 2.925497 16 C 3.524073 2.337960 3.592671 2.811663 3.146606 17 C 4.618407 1.340128 3.980825 4.138834 4.369252 18 C 5.544359 2.408805 3.569267 5.052491 5.324836 19 C 5.745522 3.563023 2.348516 4.834205 5.081097 20 C 5.089533 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858687 3.287812 2.400765 3.209202 22 C 1.744156 4.999240 4.711384 2.897270 3.853171 23 C 1.714746 5.954368 7.090690 4.492334 5.400895 24 C 2.544337 6.145728 6.715010 4.925367 5.887568 25 C 3.990144 7.181791 7.783824 6.380397 7.346504 26 C 4.704103 8.088000 9.118341 7.340037 8.292394 27 C 6.080047 9.175945 10.173193 8.675136 9.634579 28 C 6.766488 9.453886 10.071073 9.150084 10.118594 29 C 6.301431 8.702623 8.888064 8.409933 9.369519 30 C 4.984774 7.547487 7.664585 7.025163 7.983359 31 C 8.200489 10.720357 11.338248 10.581243 11.550127 32 H 7.355249 6.829652 5.304817 4.624436 3.686681 33 H 7.409142 7.283459 2.645084 4.952331 4.634898 34 H 2.936751 2.589537 4.465344 2.442850 2.777725 35 H 6.137806 2.691805 4.500753 6.010278 6.337976 36 H 3.746802 5.601663 3.115537 3.330551 4.068681 37 H 2.445986 6.533578 8.117853 5.261509 6.111751 38 H 4.425634 8.115764 9.442079 7.187693 8.107205 39 H 6.779941 9.955508 11.187288 9.467590 10.414213 40 H 7.129245 9.169721 9.041851 9.034076 9.976858 41 H 4.917898 7.102032 6.741482 6.579981 7.511046 42 H 5.279826 6.503942 2.253532 3.356070 3.545598 43 H 4.721272 6.969428 3.798881 2.592536 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624842 6.143114 0.000000 10 N 15.695936 14.237753 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431143 12 C 1.320421 2.198957 1.342420 7.192996 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329522 14 C 4.486903 2.878173 2.439436 3.775237 11.375943 15 C 4.932081 3.737510 3.277563 3.613906 11.001280 16 C 5.572767 4.240838 4.210741 4.032202 11.152839 17 C 6.167289 5.196791 5.145758 4.821190 11.389188 18 C 6.428431 5.860432 5.508008 5.077961 11.242613 19 C 5.632043 5.313738 4.699835 5.040470 11.474485 20 C 4.718760 4.221955 3.484201 4.549808 11.525534 21 C 5.785698 4.342543 3.762044 2.408835 9.953409 22 C 7.089236 5.399678 5.043877 1.299943 8.874827 23 C 9.190051 7.252021 7.174732 2.307193 7.768310 24 C 9.305659 7.567483 7.248440 1.377413 6.864475 25 C 10.635562 8.980049 8.574770 2.458903 5.389583 26 C 11.809494 10.034788 9.735406 3.740016 4.831799 27 C 13.046296 11.337763 10.970964 4.878486 3.509017 28 C 13.225432 11.689850 11.177903 5.072498 2.596077 29 C 12.197633 10.807785 10.191620 4.225047 3.510715 30 C 10.868232 9.433798 8.851371 2.839465 4.834405 31 C 14.588761 13.099156 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584421 16.196225 33 H 2.150754 3.226493 2.129907 7.328675 14.507681 34 H 5.889643 4.234804 4.478543 4.133280 11.245700 35 H 7.476210 6.945006 6.585430 5.462171 10.934920 36 H 6.035503 4.889720 4.040665 2.560896 9.709129 37 H 10.047586 8.027830 8.066937 3.350036 7.731952 38 H 11.843737 9.940945 9.778414 4.093743 5.635767 39 H 13.956268 12.175588 11.874118 5.844510 3.486046 40 H 12.523175 11.289850 10.572937 4.860289 3.488925 41 H 10.092453 8.809180 8.125909 2.464083 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119322 43 H 4.148919 2.782561 2.084950 5.094641 12.401774 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617668 1.516418 0.000000 15 C 4.669383 4.121854 2.677887 1.554085 0.000000 16 C 5.076654 5.054665 3.893786 2.587352 1.485037 17 C 5.804673 5.750658 4.986982 3.821155 2.457553 18 C 6.367286 5.878476 5.296793 4.361678 2.818461 19 C 5.790373 4.924666 4.472741 3.852774 2.412781 20 C 4.842347 3.857269 3.148129 2.661753 1.475209 21 C 5.490170 4.794195 2.596799 1.472554 1.574314 22 C 6.620572 6.175858 3.877934 2.617416 2.674255 23 C 8.505921 8.401523 6.079233 4.784841 4.870481 24 C 8.805466 8.377701 6.027457 4.829451 4.733786 25 C 10.207315 9.648565 7.302171 6.183553 5.979419 26 C 11.287303 10.867337 8.478207 7.327595 7.201183 27 C 12.581956 12.060360 9.681340 8.578761 8.381051 28 C 12.897486 12.167671 9.859689 8.845016 8.525959 29 C 11.973638 11.100829 8.876568 7.932147 7.531741 30 C 10.607206 9.795981 7.550115 6.561637 6.195916 31 C 14.298457 13.507456 11.221010 10.243214 9.889698 32 H 1.080210 3.134448 4.462126 4.884480 5.443161 33 H 3.150011 1.080287 2.876186 4.058928 4.419186 34 H 5.158959 5.481570 4.171697 2.768380 2.226661 35 H 7.438313 6.928345 6.317247 5.342631 3.791067 36 H 5.962894 4.893759 2.760786 2.185908 2.209894 37 H 9.275912 9.324069 7.023687 5.725013 5.841736 38 H 11.208079 10.977470 8.574747 7.378831 7.371377 39 H 13.433037 12.999605 10.596339 9.473773 9.322402 40 H 12.409217 11.385424 9.264905 8.416919 7.934603 41 H 9.933490 8.985725 6.839082 5.935693 5.484833 42 H 4.143982 2.665994 1.087397 2.175499 2.896545 43 H 3.893549 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726960 4.044955 3.616469 2.649925 22 C 3.095912 4.133870 4.643437 4.573458 3.880563 23 C 4.720566 5.567115 6.300259 6.604453 6.139453 24 C 4.841453 5.576963 5.999940 6.180777 5.785547 25 C 6.105058 6.668324 6.902498 7.107734 6.857852 26 C 7.184200 7.737105 8.085376 8.398110 8.165707 27 C 8.393848 8.844620 9.059881 9.373601 9.231182 28 C 8.669915 9.021848 9.011148 9.236474 9.178258 29 C 7.809806 8.134471 7.976020 8.089098 8.044961 30 C 6.494077 6.916432 6.853550 6.941262 6.801728 31 C 10.038467 10.319824 10.226134 10.455879 10.464143 32 H 5.612710 6.269265 6.959905 6.533139 5.690497 33 H 5.522176 6.127735 6.006429 4.885312 3.868625 34 H 1.082889 2.109502 3.402440 3.828512 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330644 36 H 3.478941 4.381289 4.359029 3.684828 2.728062 37 H 5.538026 6.326396 7.149650 7.561299 7.141942 38 H 7.236472 7.864351 8.396466 8.771423 8.475795 39 H 9.260473 9.713336 10.000820 10.371255 10.228815 40 H 8.305082 8.541668 8.202134 8.234283 8.265146 41 H 5.936141 6.332378 6.118593 6.072568 5.934862 42 H 4.305812 5.242897 5.254457 4.231881 2.933981 43 H 4.676037 5.872257 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097034 4.721657 3.024831 2.507393 1.400824 27 C 7.281678 5.973541 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209431 4.268415 2.793507 29 C 6.486409 5.516679 4.953248 3.764002 2.421446 30 C 5.125058 4.130578 3.771790 2.484878 1.400292 31 C 8.829908 7.726985 6.623697 5.706799 4.231903 32 H 6.320220 7.339354 9.052711 9.475912 10.908691 33 H 4.999403 6.450240 8.783480 8.595311 9.769732 34 H 2.968769 3.076148 4.279149 4.701666 6.052652 35 H 4.842935 5.244579 6.654015 6.264953 6.981838 36 H 1.085542 2.129428 4.483871 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291929 4.839897 2.725377 2.734147 2.161375 39 H 8.227244 6.869128 5.071575 4.655329 3.406622 40 H 6.949364 6.155326 5.896411 4.634550 3.406265 41 H 4.466919 3.730114 4.035691 2.673466 2.145541 42 H 2.752522 4.145137 6.480886 6.199318 7.341430 43 H 3.077335 4.102061 6.081189 6.113106 7.381801 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438396 2.456682 3.724329 32 H 11.926385 13.249436 13.639025 12.769217 11.391952 33 H 11.047017 12.169969 12.157115 11.016447 9.767269 34 H 6.985956 8.266524 8.714472 7.997207 6.665120 35 H 8.114382 8.972859 8.842770 7.825066 6.828451 36 H 6.256492 7.319964 7.303550 6.217664 4.927891 37 H 2.914792 4.248420 5.283671 5.309348 4.310936 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084135 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392551 3.873378 3.395354 2.149167 1.083494 42 H 8.599618 9.713049 9.737731 8.653312 7.387267 43 H 8.470751 9.682905 9.934989 9.031896 7.721385 31 32 33 34 35 31 C 0.000000 32 H 15.054177 0.000000 33 H 13.448192 4.165531 0.000000 34 H 10.112834 5.561699 6.092762 0.000000 35 H 9.972570 8.003781 6.997626 4.185578 0.000000 36 H 8.622637 6.889621 4.865452 3.979351 5.083133 37 H 6.626403 9.743005 9.761305 4.968420 7.445117 38 H 4.587856 11.772496 11.255808 6.877752 8.490641 39 H 2.672164 14.060655 13.148281 9.052566 9.897707 40 H 2.673248 13.250262 11.202928 8.612473 7.985631 41 H 4.602988 10.766426 8.885864 6.258040 6.131373 42 H 11.045234 5.193493 2.568673 4.792612 6.215871 43 H 11.294526 4.798116 3.534784 4.763702 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605900 2.255509 0.000000 39 H 8.319484 4.703006 2.462461 0.000000 40 H 6.540993 6.331138 4.957396 4.298185 0.000000 41 H 4.124325 4.781610 4.293615 4.957497 2.485961 42 H 2.492204 7.489580 8.827439 10.680026 8.921700 43 H 3.227044 6.963875 8.499317 10.550160 9.473378 41 42 43 41 H 0.000000 42 H 6.571571 0.000000 43 H 7.097914 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050269637 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000017 -0.000012 0.000008 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1636. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2412 1998. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2871 1859. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001555 -0.000000435 -0.000000158 2 9 -0.000000713 -0.000002041 0.000000369 3 9 -0.000001791 0.000001337 0.000000002 4 8 0.000001043 0.000000772 -0.000000195 5 1 0.000001128 0.000000898 -0.000000332 6 7 -0.000000617 0.000002572 -0.000000337 7 7 0.000000603 0.000001855 -0.000000286 8 7 -0.000000107 0.000002311 -0.000000389 9 7 0.000000153 -0.000000291 0.000000143 10 7 -0.000000218 -0.000002261 0.000000417 11 6 0.000000255 0.000001969 -0.000000486 12 6 -0.000000714 0.000002410 -0.000000240 13 6 -0.000000047 0.000001994 -0.000000356 14 6 0.000000300 0.000001304 -0.000000230 15 6 -0.000000577 0.000000147 -0.000000152 16 6 -0.000000237 -0.000000546 0.000000145 17 6 -0.000000752 -0.000001161 0.000000365 18 6 -0.000001797 -0.000001184 0.000000323 19 6 -0.000001922 -0.000000090 0.000000208 20 6 -0.000001480 0.000000484 0.000000080 21 6 -0.000000115 0.000000596 -0.000000012 22 6 0.000000528 0.000000038 -0.000000085 23 6 0.000001628 -0.000000783 0.000000030 24 6 0.000000809 -0.000000710 0.000000126 25 6 0.000000622 -0.000001048 0.000000128 26 6 0.000001370 -0.000001478 0.000000001 27 6 0.000001074 -0.000001872 0.000000235 28 6 0.000000189 -0.000001766 0.000000196 29 6 -0.000000460 -0.000001169 0.000000197 30 6 -0.000000304 -0.000001068 0.000000101 31 6 -0.000000046 -0.000001942 0.000000469 32 1 0.000000607 0.000001881 -0.000000421 33 1 -0.000001397 0.000002802 -0.000000385 34 1 0.000000503 -0.000000742 0.000000074 35 1 -0.000002217 -0.000001556 0.000000547 36 1 -0.000000560 0.000001054 -0.000000146 37 1 0.000002151 -0.000001370 0.000000023 38 1 0.000001970 -0.000001701 0.000000107 39 1 0.000001573 -0.000002241 0.000000256 40 1 -0.000001156 -0.000001046 0.000000308 41 1 -0.000000778 -0.000000525 0.000000178 42 1 -0.000000630 0.000002209 -0.000000336 43 1 0.000000578 0.000002393 -0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002802 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 0.000000182 RMS 0.000000048 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= -9.55D-12 DEPred=-1.01D-11 R= 9.50D-01 Trust test= 9.50D-01 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-4.45344683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42125 0.57875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 SLEqS3 Cycle: 1291 Max:0.109544E-10 RMS:0.362370E-11 Conv:0.875859E-11 SLEqS3 Cycle: 1291 Max:0.109544E-10 RMS:0.362370E-11 Conv:0.875859E-11 Iteration 1 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 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0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 -0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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 0.000006 0.000004 NO Predicted change in Energy=-7.834037D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584638 5.330253 7.265214 2 9 0 -1.125417 7.963664 3.821218 3 9 0 3.877711 9.621052 3.833786 4 8 0 3.100389 5.639144 4.899512 5 1 0 3.273676 5.388920 3.970149 6 7 0 5.295556 7.402833 0.961019 7 7 0 4.412873 6.002099 2.487231 8 7 0 4.967167 7.072496 3.096490 9 7 0 2.037916 7.548859 8.475190 10 7 0 -0.336808 9.378616 15.477738 11 6 0 4.632027 6.248134 1.207807 12 6 0 5.484377 7.896144 2.171185 13 6 0 4.926706 7.188456 4.545414 14 6 0 3.519862 6.944320 5.056012 15 6 0 2.407640 8.020046 4.911259 16 6 0 1.048160 7.531980 4.566384 17 6 0 0.103982 8.391345 4.139985 18 6 0 0.340277 9.823161 4.264338 19 6 0 1.629388 10.191005 4.202192 20 6 0 2.656463 9.360464 4.347692 21 6 0 3.044774 7.597284 6.287412 22 6 0 2.261849 6.935264 7.351265 23 6 0 0.958179 5.544106 8.847039 24 6 0 1.299531 6.773125 9.341385 25 6 0 0.947520 7.316332 10.666804 26 6 0 0.338389 6.517510 11.643098 27 6 0 0.004364 7.043566 12.880751 28 6 0 0.282818 8.386622 13.160061 29 6 0 0.896353 9.193151 12.195965 30 6 0 1.224972 8.657228 10.959784 31 6 0 -0.060417 8.936580 14.444087 32 1 0 4.301025 5.570796 0.434177 33 1 0 5.970549 8.826983 2.424549 34 1 0 0.817720 6.479351 4.673705 35 1 0 -0.478037 10.458574 4.597192 36 1 0 3.667901 8.390608 6.688351 37 1 0 0.377308 4.763375 9.315543 38 1 0 0.129669 5.472136 11.442434 39 1 0 -0.466095 6.422495 13.634601 40 1 0 1.110291 10.232235 12.419988 41 1 0 1.700183 9.271571 10.204326 42 1 0 5.298539 8.173782 4.816162 43 1 0 5.571036 6.420334 4.982503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112764 0.000000 3 F 5.953473 5.270520 0.000000 4 O 2.826563 4.942018 4.194710 0.000000 5 H 3.703207 5.099364 4.277195 0.977934 0.000000 6 N 7.603248 7.051537 3.896610 4.841600 4.147133 7 N 5.592799 6.024941 3.898260 2.770099 1.967944 8 N 5.644039 6.199919 2.868040 2.964835 2.542759 9 N 2.567434 5.642534 5.405688 4.190625 5.146634 10 N 9.355573 11.768536 12.385580 11.734430 12.703459 11 C 6.842607 6.551422 4.340660 4.042953 3.195920 12 C 6.909478 6.812969 2.884601 4.268632 3.796003 13 C 4.692510 6.144396 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964252 1.379832 1.912845 15 C 3.667891 3.697818 2.425959 2.479665 2.925497 16 C 3.524073 2.337960 3.592671 2.811663 3.146605 17 C 4.618406 1.340128 3.980825 4.138834 4.369252 18 C 5.544358 2.408805 3.569267 5.052491 5.324835 19 C 5.745521 3.563024 2.348516 4.834205 5.081097 20 C 5.089533 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858687 3.287811 2.400765 3.209202 22 C 1.744156 4.999241 4.711383 2.897270 3.853171 23 C 1.714746 5.954368 7.090689 4.492334 5.400895 24 C 2.544337 6.145730 6.715009 4.925367 5.887567 25 C 3.990144 7.181793 7.783823 6.380397 7.346503 26 C 4.704103 8.088009 9.118340 7.340036 8.292392 27 C 6.080047 9.175954 10.173192 8.675134 9.634578 28 C 6.766487 9.453888 10.071072 9.150083 10.118594 29 C 6.301431 8.702619 8.888062 8.409933 9.369520 30 C 4.984774 7.547482 7.664583 7.025163 7.983359 31 C 8.200488 10.720360 11.338247 10.581242 11.550127 32 H 7.355249 6.829651 5.304819 4.624437 3.686682 33 H 7.409141 7.283456 2.645082 4.952331 4.634898 34 H 2.936751 2.589537 4.465344 2.442849 2.777724 35 H 6.137804 2.691805 4.500753 6.010278 6.337975 36 H 3.746802 5.601663 3.115535 3.330551 4.068681 37 H 2.445986 6.533578 8.117852 5.261509 6.111750 38 H 4.425633 8.115779 9.442079 7.187690 8.107203 39 H 6.779940 9.955521 11.187288 9.467588 10.414211 40 H 7.129245 9.169713 9.041849 9.034077 9.976859 41 H 4.917898 7.102021 6.741480 6.579982 7.511047 42 H 5.279827 6.503943 2.253532 3.356070 3.545598 43 H 4.721272 6.969428 3.798881 2.592536 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624843 6.143114 0.000000 10 N 15.695936 14.237753 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431143 12 C 1.320421 2.198957 1.342420 7.192996 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329522 14 C 4.486903 2.878174 2.439436 3.775237 11.375943 15 C 4.932080 3.737510 3.277562 3.613906 11.001281 16 C 5.572766 4.240838 4.210740 4.032204 11.152840 17 C 6.167287 5.196791 5.145757 4.821191 11.389190 18 C 6.428429 5.860432 5.508007 5.077962 11.242615 19 C 5.632042 5.313738 4.699834 5.040471 11.474487 20 C 4.718759 4.221955 3.484201 4.549808 11.525534 21 C 5.785697 4.342543 3.762044 2.408835 9.953409 22 C 7.089235 5.399679 5.043877 1.299943 8.874827 23 C 9.190050 7.252022 7.174732 2.307193 7.768309 24 C 9.305659 7.567483 7.248440 1.377413 6.864475 25 C 10.635562 8.980049 8.574769 2.458903 5.389583 26 C 11.809493 10.034787 9.735404 3.740015 4.831799 27 C 13.046295 11.337763 10.970962 4.878486 3.509017 28 C 13.225431 11.689850 11.177903 5.072498 2.596077 29 C 12.197633 10.807786 10.191622 4.225048 3.510715 30 C 10.868232 9.433799 8.851372 2.839466 4.834405 31 C 14.588761 13.099156 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196226 33 H 2.150754 3.226493 2.129907 7.328674 14.507680 34 H 5.889642 4.234803 4.478542 4.133281 11.245702 35 H 7.476209 6.945006 6.585429 5.462172 10.934923 36 H 6.035503 4.889720 4.040665 2.560896 9.709129 37 H 10.047586 8.027830 8.066937 3.350035 7.731951 38 H 11.843734 9.940943 9.778410 4.093741 5.635767 39 H 13.956267 12.175587 11.874115 5.844509 3.486046 40 H 12.523176 11.289852 10.572939 4.860290 3.488925 41 H 10.092454 8.809182 8.125912 2.464084 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119322 43 H 4.148919 2.782560 2.084950 5.094641 12.401775 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617667 1.516418 0.000000 15 C 4.669382 4.121853 2.677887 1.554085 0.000000 16 C 5.076653 5.054663 3.893786 2.587352 1.485037 17 C 5.804672 5.750656 4.986981 3.821155 2.457553 18 C 6.367285 5.878474 5.296792 4.361678 2.818460 19 C 5.790373 4.924664 4.472741 3.852774 2.412782 20 C 4.842347 3.857268 3.148129 2.661753 1.475209 21 C 5.490170 4.794195 2.596799 1.472554 1.574314 22 C 6.620572 6.175857 3.877934 2.617416 2.674255 23 C 8.505921 8.401522 6.079233 4.784841 4.870481 24 C 8.805466 8.377701 6.027457 4.829451 4.733786 25 C 10.207315 9.648565 7.302170 6.183552 5.979420 26 C 11.287303 10.867335 8.478204 7.327594 7.201185 27 C 12.581956 12.060358 9.681338 8.578760 8.381054 28 C 12.897486 12.167670 9.859688 8.845016 8.525960 29 C 11.973639 11.100830 8.876570 7.932148 7.531740 30 C 10.607206 9.795982 7.550118 6.561638 6.195915 31 C 14.298457 13.507456 11.221010 10.243214 9.889699 32 H 1.080210 3.134448 4.462126 4.884480 5.443161 33 H 3.150011 1.080287 2.876186 4.058927 4.419185 34 H 5.158958 5.481569 4.171697 2.768380 2.226661 35 H 7.438313 6.928344 6.317247 5.342630 3.791067 36 H 5.962894 4.893758 2.760786 2.185908 2.209894 37 H 9.275912 9.324068 7.023687 5.725013 5.841736 38 H 11.208077 10.977466 8.574742 7.378829 7.371380 39 H 13.433037 12.999603 10.596336 9.473771 9.322404 40 H 12.409218 11.385426 9.264909 8.416921 7.934602 41 H 9.933491 8.985727 6.839087 5.935695 5.484831 42 H 4.143982 2.665994 1.087397 2.175499 2.896545 43 H 3.893549 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726960 4.044955 3.616469 2.649925 22 C 3.095913 4.133870 4.643437 4.573458 3.880563 23 C 4.720566 5.567116 6.300258 6.604453 6.139453 24 C 4.841454 5.576965 5.999941 6.180778 5.785547 25 C 6.105060 6.668326 6.902500 7.107735 6.857853 26 C 7.184205 7.737112 8.085383 8.398115 8.165709 27 C 8.393852 8.844627 9.059887 9.373605 9.231184 28 C 8.669916 9.021850 9.011150 9.236475 9.178258 29 C 7.809805 8.134468 7.976016 8.089096 8.044960 30 C 6.494075 6.916428 6.853545 6.941259 6.801726 31 C 10.038468 10.319826 10.226136 10.455880 10.464144 32 H 5.612710 6.269265 6.959905 6.533140 5.690498 33 H 5.522174 6.127733 6.006426 4.885309 3.868623 34 H 1.082889 2.109502 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330644 36 H 3.478941 4.381289 4.359028 3.684827 2.728061 37 H 5.538026 6.326395 7.149649 7.561299 7.141941 38 H 7.236480 7.864362 8.396477 8.771430 8.475798 39 H 9.260480 9.713346 10.000829 10.371261 10.228818 40 H 8.305079 8.541662 8.202127 8.234278 8.265144 41 H 5.936135 6.332368 6.118582 6.072560 5.934858 42 H 4.305813 5.242897 5.254458 4.231881 2.933981 43 H 4.676037 5.872257 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097033 4.721657 3.024831 2.507392 1.400824 27 C 7.281678 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209431 4.268415 2.793507 29 C 6.486410 5.516679 4.953248 3.764002 2.421446 30 C 5.125059 4.130579 3.771790 2.484878 1.400292 31 C 8.829908 7.726985 6.623697 5.706799 4.231903 32 H 6.320220 7.339355 9.052711 9.475912 10.908692 33 H 4.999402 6.450239 8.783479 8.595310 9.769731 34 H 2.968770 3.076149 4.279150 4.701668 6.052654 35 H 4.842935 5.244579 6.654014 6.264954 6.981840 36 H 1.085542 2.129428 4.483871 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291927 4.839896 2.725378 2.734146 2.161375 39 H 8.227243 6.869128 5.071575 4.655328 3.406622 40 H 6.949366 6.155327 5.896411 4.634550 3.406265 41 H 4.466921 3.730115 4.035690 2.673466 2.145541 42 H 2.752522 4.145137 6.480886 6.199318 7.341430 43 H 3.077336 4.102061 6.081189 6.113106 7.381801 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249436 13.639025 12.769218 11.391952 33 H 11.047015 12.169967 12.157114 11.016447 9.767269 34 H 6.985961 8.266528 8.714473 7.997206 6.665118 35 H 8.114390 8.972867 8.842772 7.825062 6.828446 36 H 6.256490 7.319962 7.303550 6.217666 4.927893 37 H 2.914793 4.248420 5.283670 5.309347 4.310935 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084135 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599615 9.713046 9.737731 8.653314 7.387270 43 H 8.470747 9.682901 9.934989 9.031900 7.721389 31 32 33 34 35 31 C 0.000000 32 H 15.054177 0.000000 33 H 13.448191 4.165531 0.000000 34 H 10.112836 5.561698 6.092760 0.000000 35 H 9.972572 8.003781 6.997623 4.185578 0.000000 36 H 8.622637 6.889621 4.865451 3.979351 5.083132 37 H 6.626402 9.743005 9.761304 4.968420 7.445116 38 H 4.587856 11.772496 11.255804 6.877760 8.490654 39 H 2.672164 14.060655 13.148278 9.052573 9.897719 40 H 2.673248 13.250263 11.202930 8.612470 7.985621 41 H 4.602988 10.766426 8.885866 6.258035 6.131359 42 H 11.045234 5.193493 2.568673 4.792612 6.215871 43 H 11.294526 4.798116 3.534784 4.763701 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605896 2.255512 0.000000 39 H 8.319482 4.703007 2.462461 0.000000 40 H 6.540995 6.331136 4.957396 4.298185 0.000000 41 H 4.124330 4.781608 4.293615 4.957497 2.485961 42 H 2.492204 7.489581 8.827433 10.680022 8.921705 43 H 3.227045 6.963875 8.499309 10.550154 9.473384 41 42 43 41 H 0.000000 42 H 6.571577 0.000000 43 H 7.097922 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050466945 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 613. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1043 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3293 2688. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001573 -0.000000460 -0.000000160 2 9 -0.000000770 -0.000002039 0.000000362 3 9 -0.000001836 0.000001329 -0.000000014 4 8 0.000001064 0.000000772 -0.000000192 5 1 0.000001132 0.000000909 -0.000000328 6 7 -0.000000585 0.000002544 -0.000000257 7 7 0.000000568 0.000001851 -0.000000200 8 7 -0.000000008 0.000002376 -0.000000422 9 7 0.000000084 -0.000000282 0.000000195 10 7 -0.000000230 -0.000002227 0.000000480 11 6 0.000000267 0.000002025 -0.000000632 12 6 -0.000000795 0.000002389 -0.000000237 13 6 -0.000000033 0.000001985 -0.000000385 14 6 0.000000252 0.000001257 -0.000000251 15 6 -0.000000619 0.000000273 -0.000000148 16 6 -0.000000144 -0.000000557 0.000000177 17 6 -0.000000690 -0.000001276 0.000000375 18 6 -0.000001799 -0.000001056 0.000000323 19 6 -0.000001843 -0.000000190 0.000000216 20 6 -0.000001498 0.000000468 0.000000080 21 6 -0.000000100 0.000000629 -0.000000083 22 6 0.000000529 0.000000018 -0.000000110 23 6 0.000001638 -0.000000776 0.000000080 24 6 0.000000806 -0.000000670 0.000000148 25 6 0.000000640 -0.000001061 0.000000078 26 6 0.000001323 -0.000001444 -0.000000016 27 6 0.000001022 -0.000001838 0.000000215 28 6 0.000000169 -0.000001684 0.000000321 29 6 -0.000000422 -0.000001222 0.000000239 30 6 -0.000000256 -0.000001092 0.000000141 31 6 0.000000002 -0.000002054 0.000000237 32 1 0.000000599 0.000001868 -0.000000397 33 1 -0.000001398 0.000002772 -0.000000390 34 1 0.000000486 -0.000000715 0.000000069 35 1 -0.000002254 -0.000001551 0.000000546 36 1 -0.000000562 0.000001030 -0.000000123 37 1 0.000002164 -0.000001380 0.000000016 38 1 0.000001914 -0.000001680 0.000000096 39 1 0.000001529 -0.000002224 0.000000222 40 1 -0.000001109 -0.000001072 0.000000317 41 1 -0.000000738 -0.000000540 0.000000215 42 1 -0.000000642 0.000002190 -0.000000337 43 1 0.000000569 0.000002406 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002772 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 0.000000225 RMS 0.000000055 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= 4.46D-11 DEPred=-7.83D-12 R=-5.69D+00 Trust test=-5.69D+00 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-4.06015501D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55930 0.44070 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 -0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 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0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.968916D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584640 5.330254 7.265214 2 9 0 -1.125419 7.963662 3.821223 3 9 0 3.877709 9.621051 3.833782 4 8 0 3.100390 5.639144 4.899512 5 1 0 3.273677 5.388920 3.970150 6 7 0 5.295557 7.402833 0.961018 7 7 0 4.412873 6.002099 2.487232 8 7 0 4.967167 7.072497 3.096490 9 7 0 2.037916 7.548860 8.475190 10 7 0 -0.336810 9.378616 15.477738 11 6 0 4.632027 6.248134 1.207806 12 6 0 5.484377 7.896144 2.171184 13 6 0 4.926706 7.188457 4.545413 14 6 0 3.519862 6.944321 5.056012 15 6 0 2.407640 8.020046 4.911259 16 6 0 1.048159 7.531979 4.566386 17 6 0 0.103980 8.391343 4.139988 18 6 0 0.340275 9.823159 4.264340 19 6 0 1.629386 10.191004 4.202191 20 6 0 2.656461 9.360463 4.347690 21 6 0 3.044775 7.597285 6.287411 22 6 0 2.261850 6.935265 7.351266 23 6 0 0.958180 5.544106 8.847039 24 6 0 1.299533 6.773126 9.341385 25 6 0 0.947521 7.316332 10.666804 26 6 0 0.338384 6.517512 11.643096 27 6 0 0.004358 7.043567 12.880749 28 6 0 0.282817 8.386622 13.160061 29 6 0 0.896358 9.193150 12.195967 30 6 0 1.224978 8.657226 10.959786 31 6 0 -0.060418 8.936580 14.444086 32 1 0 4.301025 5.570795 0.434177 33 1 0 5.970549 8.826984 2.424548 34 1 0 0.817720 6.479349 4.673707 35 1 0 -0.478039 10.458573 4.597195 36 1 0 3.667901 8.390610 6.688350 37 1 0 0.377310 4.763374 9.315543 38 1 0 0.129660 5.472139 11.442429 39 1 0 -0.466105 6.422498 13.634597 40 1 0 1.110300 10.232233 12.419992 41 1 0 1.700192 9.271569 10.204330 42 1 0 5.298538 8.173784 4.816161 43 1 0 5.571036 6.420336 4.982503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112762 0.000000 3 F 5.953472 5.270520 0.000000 4 O 2.826563 4.942019 4.194710 0.000000 5 H 3.703207 5.099365 4.277194 0.977934 0.000000 6 N 7.603248 7.051540 3.896609 4.841600 4.147133 7 N 5.592799 6.024943 3.898258 2.770099 1.967944 8 N 5.644038 6.199921 2.868039 2.964835 2.542759 9 N 2.567434 5.642532 5.405690 4.190625 5.146634 10 N 9.355573 11.768532 12.385582 11.734430 12.703459 11 C 6.842606 6.551425 4.340659 4.042954 3.195920 12 C 6.909478 6.812972 2.884601 4.268632 3.796004 13 C 4.692510 6.144397 2.743051 2.420989 2.510332 14 C 3.351249 4.913491 2.964251 1.379832 1.912845 15 C 3.667890 3.697818 2.425959 2.479664 2.925497 16 C 3.524071 2.337960 3.592671 2.811663 3.146606 17 C 4.618404 1.340128 3.980825 4.138834 4.369252 18 C 5.544357 2.408805 3.569267 5.052491 5.324836 19 C 5.745520 3.563024 2.348516 4.834205 5.081097 20 C 5.089532 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858686 3.287811 2.400765 3.209202 22 C 1.744156 4.999239 4.711384 2.897270 3.853170 23 C 1.714746 5.954365 7.090689 4.492334 5.400894 24 C 2.544337 6.145727 6.715010 4.925367 5.887567 25 C 3.990143 7.181789 7.783824 6.380397 7.346503 26 C 4.704103 8.088001 9.118341 7.340035 8.292392 27 C 6.080046 9.175946 10.173193 8.675134 9.634577 28 C 6.766487 9.453884 10.071074 9.150083 10.118593 29 C 6.301431 8.702619 8.888064 8.409933 9.369519 30 C 4.984774 7.547482 7.664586 7.025163 7.983359 31 C 8.200488 10.720356 11.338249 10.581242 11.550127 32 H 7.355248 6.829655 5.304818 4.624437 3.686682 33 H 7.409141 7.283459 2.645083 4.952331 4.634899 34 H 2.936749 2.589537 4.465344 2.442850 2.777725 35 H 6.137803 2.691805 4.500753 6.010278 6.337976 36 H 3.746803 5.601662 3.115536 3.330551 4.068681 37 H 2.445986 6.533574 8.117852 5.261508 6.111750 38 H 4.425633 8.115769 9.442079 7.187690 8.107203 39 H 6.779940 9.955511 11.187288 9.467588 10.414211 40 H 7.129245 9.169715 9.041852 9.034076 9.976859 41 H 4.917898 7.102025 6.741483 6.579981 7.511047 42 H 5.279826 6.503943 2.253532 3.356069 3.545598 43 H 4.721272 6.969429 3.798881 2.592536 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624843 6.143114 0.000000 10 N 15.695936 14.237753 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825354 15.431144 12 C 1.320421 2.198957 1.342420 7.192996 14.599600 13 C 3.609695 2.430552 1.454119 4.890618 12.329522 14 C 4.486903 2.878173 2.439436 3.775237 11.375943 15 C 4.932081 3.737510 3.277563 3.613907 11.001281 16 C 5.572768 4.240839 4.210741 4.032203 11.152839 17 C 6.167290 5.196792 5.145758 4.821190 11.389187 18 C 6.428432 5.860433 5.508008 5.077961 11.242613 19 C 5.632043 5.313738 4.699834 5.040471 11.474487 20 C 4.718760 4.221954 3.484201 4.549809 11.525535 21 C 5.785698 4.342543 3.762044 2.408835 9.953409 22 C 7.089236 5.399678 5.043877 1.299943 8.874827 23 C 9.190050 7.252021 7.174731 2.307193 7.768309 24 C 9.305659 7.567483 7.248440 1.377413 6.864475 25 C 10.635562 8.980049 8.574769 2.458902 5.389583 26 C 11.809493 10.034787 9.735405 3.740015 4.831799 27 C 13.046296 11.337762 10.970963 4.878486 3.509017 28 C 13.225432 11.689850 11.177903 5.072497 2.596077 29 C 12.197634 10.807786 10.191621 4.225047 3.510715 30 C 10.868233 9.433799 8.851372 2.839465 4.834405 31 C 14.588762 13.099156 12.550672 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196226 33 H 2.150753 3.226493 2.129907 7.328675 14.507682 34 H 5.889644 4.234804 4.478543 4.133280 11.245699 35 H 7.476211 6.945007 6.585430 5.462171 10.934920 36 H 6.035503 4.889720 4.040665 2.560897 9.709130 37 H 10.047586 8.027830 8.066936 3.350035 7.731951 38 H 11.843735 9.940943 9.778412 4.093742 5.635767 39 H 13.956267 12.175587 11.874116 5.844509 3.486047 40 H 12.523177 11.289851 10.572939 4.860290 3.488925 41 H 10.092455 8.809182 8.125911 2.464084 5.654172 42 H 3.931476 3.305228 2.068794 4.940717 12.119323 43 H 4.148919 2.782560 2.084950 5.094641 12.401775 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617667 1.516418 0.000000 15 C 4.669382 4.121853 2.677887 1.554084 0.000000 16 C 5.076655 5.054665 3.893787 2.587352 1.485037 17 C 5.804674 5.750659 4.986982 3.821155 2.457553 18 C 6.367287 5.878476 5.296792 4.361678 2.818460 19 C 5.790373 4.924665 4.472741 3.852774 2.412781 20 C 4.842347 3.857268 3.148129 2.661753 1.475209 21 C 5.490170 4.794195 2.596799 1.472554 1.574314 22 C 6.620573 6.175857 3.877934 2.617416 2.674255 23 C 8.505920 8.401522 6.079233 4.784841 4.870480 24 C 8.805467 8.377701 6.027457 4.829451 4.733786 25 C 10.207315 9.648565 7.302171 6.183552 5.979420 26 C 11.287302 10.867335 8.478205 7.327594 7.201184 27 C 12.581956 12.060359 9.681339 8.578760 8.381053 28 C 12.897486 12.167671 9.859689 8.845016 8.525960 29 C 11.973639 11.100830 8.876569 7.932148 7.531741 30 C 10.607206 9.795982 7.550117 6.561638 6.195916 31 C 14.298458 13.507457 11.221010 10.243214 9.889699 32 H 1.080210 3.134448 4.462126 4.884480 5.443161 33 H 3.150011 1.080287 2.876186 4.058927 4.419185 34 H 5.158960 5.481571 4.171697 2.768380 2.226661 35 H 7.438315 6.928345 6.317247 5.342630 3.791067 36 H 5.962894 4.893758 2.760786 2.185908 2.209894 37 H 9.275911 9.324068 7.023687 5.725013 5.841735 38 H 11.208077 10.977467 8.574744 7.378829 7.371378 39 H 13.433037 12.999604 10.596337 9.473772 9.322403 40 H 12.409218 11.385426 9.264908 8.416921 7.934603 41 H 9.933492 8.985727 6.839085 5.935694 5.484833 42 H 4.143982 2.665994 1.087397 2.175499 2.896545 43 H 3.893549 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726959 4.044954 3.616468 2.649925 22 C 3.095912 4.133869 4.643436 4.573458 3.880563 23 C 4.720564 5.567113 6.300257 6.604452 6.139453 24 C 4.841453 5.576962 5.999939 6.180777 5.785548 25 C 6.105058 6.668324 6.902498 7.107735 6.857853 26 C 7.184201 7.737107 8.085379 8.398112 8.165708 27 C 8.393849 8.844621 9.059883 9.373603 9.231183 28 C 8.669915 9.021847 9.011149 9.236475 9.178259 29 C 7.809805 8.134468 7.976018 8.089097 8.044962 30 C 6.494076 6.916429 6.853547 6.941261 6.801728 31 C 10.038467 10.319823 10.226134 10.455880 10.464145 32 H 5.612711 6.269267 6.959906 6.533140 5.690498 33 H 5.522176 6.127735 6.006428 4.885311 3.868624 34 H 1.082889 2.109502 3.402440 3.828513 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381288 4.359028 3.684827 2.728061 37 H 5.538024 6.326392 7.149647 7.561298 7.141941 38 H 7.236474 7.864354 8.396470 8.771426 8.475796 39 H 9.260475 9.713339 10.000823 10.371258 10.228817 40 H 8.305080 8.541664 8.202130 8.234281 8.265146 41 H 5.936138 6.332372 6.118587 6.072565 5.934862 42 H 4.305813 5.242898 5.254458 4.231881 2.933981 43 H 4.676037 5.872257 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475032 0.000000 26 C 6.097033 4.721657 3.024830 2.507392 1.400824 27 C 7.281678 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209431 4.268415 2.793507 29 C 6.486410 5.516679 4.953247 3.764001 2.421446 30 C 5.125058 4.130578 3.771790 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320220 7.339355 9.052711 9.475912 10.908692 33 H 4.999403 6.450240 8.783479 8.595311 9.769732 34 H 2.968769 3.076148 4.279148 4.701666 6.052652 35 H 4.842934 5.244578 6.654012 6.264952 6.981837 36 H 1.085542 2.129428 4.483872 3.906919 4.937878 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291928 4.839896 2.725377 2.734146 2.161375 39 H 8.227243 6.869128 5.071575 4.655328 3.406622 40 H 6.949365 6.155327 5.896411 4.634549 3.406265 41 H 4.466921 3.730114 4.035690 2.673466 2.145541 42 H 2.752522 4.145137 6.480886 6.199318 7.341430 43 H 3.077336 4.102061 6.081189 6.113106 7.381801 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249436 13.639025 12.769218 11.391952 33 H 11.047016 12.169969 12.157115 11.016448 9.767270 34 H 6.985957 8.266524 8.714471 7.997205 6.665118 35 H 8.114384 8.972861 8.842769 7.825063 6.828447 36 H 6.256491 7.319964 7.303551 6.217666 4.927893 37 H 2.914792 4.248419 5.283670 5.309347 4.310935 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599616 9.713048 9.737732 8.653314 7.387269 43 H 8.470749 9.682903 9.934989 9.031898 7.721387 31 32 33 34 35 31 C 0.000000 32 H 15.054177 0.000000 33 H 13.448192 4.165531 0.000000 34 H 10.112834 5.561700 6.092762 0.000000 35 H 9.972569 8.003783 6.997625 4.185578 0.000000 36 H 8.622638 6.889621 4.865451 3.979351 5.083131 37 H 6.626402 9.743005 9.761304 4.968417 7.445114 38 H 4.587856 11.772495 11.255805 6.877754 8.490645 39 H 2.672164 14.060655 13.148280 9.052567 9.897711 40 H 2.673248 13.250263 11.202930 8.612471 7.985625 41 H 4.602988 10.766427 8.885866 6.258038 6.131365 42 H 11.045235 5.193493 2.568673 4.792612 6.215871 43 H 11.294526 4.798116 3.534784 4.763701 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605898 2.255509 0.000000 39 H 8.319484 4.703006 2.462461 0.000000 40 H 6.540995 6.331136 4.957396 4.298185 0.000000 41 H 4.124328 4.781608 4.293615 4.957497 2.485961 42 H 2.492204 7.489581 8.827436 10.680024 8.921703 43 H 3.227045 6.963875 8.499313 10.550157 9.473382 41 42 43 41 H 0.000000 42 H 6.571574 0.000000 43 H 7.097918 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256893 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7051418606 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2717 1742. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2541 896. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 3 cycles NFock= 3 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 0.000001536 -0.000000402 -0.000000053 2 9 -0.000000588 -0.000001998 0.000000412 3 9 -0.000001682 0.000001354 -0.000000047 4 8 0.000001042 0.000000733 -0.000000208 5 1 0.000001143 0.000000956 -0.000000305 6 7 -0.000000607 0.000002497 -0.000000410 7 7 0.000000561 0.000001785 -0.000000406 8 7 -0.000000143 0.000002109 -0.000000382 9 7 0.000000259 -0.000000201 -0.000000041 10 7 -0.000000192 -0.000002283 0.000000357 11 6 0.000000248 0.000002026 -0.000000336 12 6 -0.000000698 0.000002564 -0.000000336 13 6 -0.000000016 0.000001995 -0.000000342 14 6 0.000000276 0.000001120 -0.000000199 15 6 -0.000000549 0.000000203 -0.000000016 16 6 -0.000000275 -0.000000590 0.000000105 17 6 -0.000000858 -0.000001088 0.000000249 18 6 -0.000001815 -0.000001151 0.000000404 19 6 -0.000002155 -0.000000084 0.000000210 20 6 -0.000001428 0.000000513 0.000000087 21 6 -0.000000084 0.000000605 -0.000000004 22 6 0.000000492 0.000000079 -0.000000055 23 6 0.000001570 -0.000000986 -0.000000004 24 6 0.000000843 -0.000000752 -0.000000007 25 6 0.000000601 -0.000001074 0.000000149 26 6 0.000001296 -0.000001565 0.000000139 27 6 0.000001066 -0.000001970 0.000000191 28 6 0.000000209 -0.000001737 0.000000174 29 6 -0.000000444 -0.000001130 0.000000173 30 6 -0.000000274 -0.000000901 0.000000152 31 6 -0.000000096 -0.000001896 0.000000602 32 1 0.000000605 0.000001883 -0.000000392 33 1 -0.000001335 0.000002900 -0.000000358 34 1 0.000000487 -0.000000766 0.000000077 35 1 -0.000002162 -0.000001614 0.000000494 36 1 -0.000000563 0.000001041 -0.000000136 37 1 0.000002171 -0.000001364 0.000000009 38 1 0.000001968 -0.000001677 0.000000111 39 1 0.000001573 -0.000002231 0.000000259 40 1 -0.000001157 -0.000001058 0.000000313 41 1 -0.000000763 -0.000000517 0.000000160 42 1 -0.000000616 0.000002264 -0.000000317 43 1 0.000000554 0.000002410 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002900 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 0.000000222 RMS 0.000000041 Search for a local minimum. Step number 216 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -4.50D-11 DEPred=-3.97D-12 R= 1.13D+01 Trust test= 1.13D+01 RLast= 1.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.90804330D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46988 0.53012 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 0.00000 2.55180 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 -0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 0.00000 2.74789 R13 2.45654 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0.00000 0.00000 0.00000 0.00747 D92 -3.12402 0.00000 0.00000 0.00000 0.00000 -3.12402 D93 3.13493 -0.00000 0.00000 -0.00000 0.00000 3.13493 D94 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 -0.00000 0.00000 -3.14054 D99 3.12777 -0.00000 -0.00000 -0.00000 -0.00000 3.12777 D100 -0.00892 -0.00000 -0.00000 -0.00000 -0.00000 -0.00892 D101 -0.00136 -0.00000 -0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 -0.00000 -0.00000 -0.00000 3.13538 D104 -0.00335 -0.00000 -0.00000 0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D111 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 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 0.000002 0.000004 YES Predicted change in Energy=-2.098951D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584639 5.330253 7.265214 2 9 0 -1.125417 7.963663 3.821219 3 9 0 3.877711 9.621051 3.833785 4 8 0 3.100389 5.639144 4.899512 5 1 0 3.273676 5.388920 3.970150 6 7 0 5.295556 7.402833 0.961018 7 7 0 4.412873 6.002099 2.487231 8 7 0 4.967167 7.072497 3.096490 9 7 0 2.037916 7.548860 8.475191 10 7 0 -0.336809 9.378616 15.477738 11 6 0 4.632027 6.248135 1.207806 12 6 0 5.484377 7.896144 2.171185 13 6 0 4.926706 7.188456 4.545413 14 6 0 3.519862 6.944320 5.056012 15 6 0 2.407640 8.020046 4.911259 16 6 0 1.048160 7.531979 4.566385 17 6 0 0.103981 8.391343 4.139985 18 6 0 0.340276 9.823160 4.264338 19 6 0 1.629387 10.191005 4.202191 20 6 0 2.656462 9.360464 4.347691 21 6 0 3.044774 7.597285 6.287412 22 6 0 2.261849 6.935265 7.351266 23 6 0 0.958180 5.544106 8.847039 24 6 0 1.299532 6.773126 9.341385 25 6 0 0.947521 7.316332 10.666804 26 6 0 0.338387 6.517511 11.643097 27 6 0 0.004361 7.043567 12.880750 28 6 0 0.282817 8.386622 13.160061 29 6 0 0.896356 9.193151 12.195966 30 6 0 1.224975 8.657227 10.959786 31 6 0 -0.060418 8.936580 14.444087 32 1 0 4.301024 5.570796 0.434177 33 1 0 5.970549 8.826984 2.424549 34 1 0 0.817720 6.479350 4.673706 35 1 0 -0.478038 10.458573 4.597192 36 1 0 3.667901 8.390609 6.688351 37 1 0 0.377309 4.763374 9.315543 38 1 0 0.129664 5.472138 11.442432 39 1 0 -0.466100 6.422496 13.634599 40 1 0 1.110296 10.232234 12.419990 41 1 0 1.700188 9.271570 10.204328 42 1 0 5.298539 8.173782 4.816162 43 1 0 5.571036 6.420334 4.982503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112763 0.000000 3 F 5.953472 5.270520 0.000000 4 O 2.826563 4.942018 4.194710 0.000000 5 H 3.703207 5.099363 4.277194 0.977934 0.000000 6 N 7.603248 7.051537 3.896609 4.841600 4.147133 7 N 5.592799 6.024941 3.898259 2.770099 1.967944 8 N 5.644038 6.199919 2.868039 2.964835 2.542759 9 N 2.567434 5.642534 5.405688 4.190625 5.146634 10 N 9.355573 11.768536 12.385580 11.734430 12.703459 11 C 6.842607 6.551422 4.340660 4.042954 3.195920 12 C 6.909478 6.812969 2.884601 4.268632 3.796004 13 C 4.692510 6.144396 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964251 1.379832 1.912845 15 C 3.667891 3.697818 2.425959 2.479664 2.925497 16 C 3.524072 2.337960 3.592671 2.811662 3.146605 17 C 4.618406 1.340128 3.980825 4.138834 4.369251 18 C 5.544358 2.408805 3.569267 5.052491 5.324835 19 C 5.745521 3.563024 2.348516 4.834205 5.081097 20 C 5.089532 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858687 3.287810 2.400765 3.209202 22 C 1.744156 4.999241 4.711383 2.897270 3.853171 23 C 1.714746 5.954368 7.090688 4.492334 5.400894 24 C 2.544337 6.145729 6.715009 4.925367 5.887567 25 C 3.990143 7.181792 7.783823 6.380397 7.346503 26 C 4.704103 8.088006 9.118340 7.340035 8.292392 27 C 6.080046 9.175951 10.173192 8.675134 9.634577 28 C 6.766487 9.453888 10.071072 9.150083 10.118593 29 C 6.301431 8.702620 8.888062 8.409933 9.369519 30 C 4.984774 7.547483 7.664584 7.025163 7.983359 31 C 8.200488 10.720359 11.338247 10.581242 11.550127 32 H 7.355249 6.829651 5.304819 4.624437 3.686682 33 H 7.409141 7.283457 2.645083 4.952331 4.634899 34 H 2.936750 2.589537 4.465344 2.442849 2.777724 35 H 6.137804 2.691805 4.500753 6.010278 6.337975 36 H 3.746803 5.601663 3.115534 3.330551 4.068681 37 H 2.445986 6.533577 8.117851 5.261508 6.111750 38 H 4.425633 8.115775 9.442078 7.187690 8.107203 39 H 6.779940 9.955517 11.187287 9.467588 10.414211 40 H 7.129245 9.169716 9.041849 9.034076 9.976859 41 H 4.917898 7.102024 6.741481 6.579982 7.511047 42 H 5.279826 6.503943 2.253532 3.356069 3.545598 43 H 4.721272 6.969428 3.798880 2.592535 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624843 6.143114 0.000000 10 N 15.695936 14.237753 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087827 7.825354 15.431144 12 C 1.320421 2.198957 1.342420 7.192996 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329522 14 C 4.486903 2.878174 2.439436 3.775237 11.375943 15 C 4.932080 3.737510 3.277562 3.613907 11.001282 16 C 5.572766 4.240838 4.210740 4.032204 11.152840 17 C 6.167287 5.196790 5.145757 4.821191 11.389190 18 C 6.428429 5.860431 5.508006 5.077962 11.242616 19 C 5.632041 5.313737 4.699834 5.040471 11.474488 20 C 4.718759 4.221954 3.484200 4.549809 11.525535 21 C 5.785697 4.342543 3.762044 2.408835 9.953409 22 C 7.089235 5.399679 5.043877 1.299943 8.874827 23 C 9.190050 7.252022 7.174731 2.307193 7.768309 24 C 9.305659 7.567483 7.248440 1.377413 6.864475 25 C 10.635562 8.980049 8.574769 2.458902 5.389583 26 C 11.809493 10.034787 9.735405 3.740015 4.831799 27 C 13.046295 11.337763 10.970963 4.878486 3.509017 28 C 13.225431 11.689850 11.177903 5.072497 2.596077 29 C 12.197633 10.807786 10.191621 4.225048 3.510715 30 C 10.868232 9.433799 8.851372 2.839465 4.834405 31 C 14.588761 13.099156 12.550672 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196226 33 H 2.150753 3.226493 2.129907 7.328674 14.507681 34 H 5.889642 4.234804 4.478543 4.133281 11.245701 35 H 7.476208 6.945005 6.585429 5.462173 10.934923 36 H 6.035503 4.889720 4.040665 2.560896 9.709129 37 H 10.047586 8.027830 8.066937 3.350035 7.731951 38 H 11.843734 9.940943 9.778411 4.093741 5.635767 39 H 13.956267 12.175587 11.874116 5.844509 3.486047 40 H 12.523176 11.289851 10.572939 4.860290 3.488925 41 H 10.092454 8.809182 8.125912 2.464084 5.654172 42 H 3.931476 3.305228 2.068794 4.940717 12.119322 43 H 4.148919 2.782560 2.084950 5.094642 12.401775 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617667 1.516418 0.000000 15 C 4.669382 4.121853 2.677887 1.554084 0.000000 16 C 5.076653 5.054663 3.893786 2.587352 1.485037 17 C 5.804672 5.750657 4.986981 3.821155 2.457553 18 C 6.367285 5.878474 5.296792 4.361678 2.818460 19 C 5.790372 4.924664 4.472741 3.852774 2.412781 20 C 4.842347 3.857268 3.148129 2.661753 1.475209 21 C 5.490170 4.794195 2.596799 1.472554 1.574314 22 C 6.620573 6.175857 3.877934 2.617416 2.674255 23 C 8.505921 8.401522 6.079233 4.784841 4.870480 24 C 8.805467 8.377701 6.027457 4.829451 4.733786 25 C 10.207315 9.648565 7.302171 6.183552 5.979420 26 C 11.287302 10.867335 8.478205 7.327594 7.201185 27 C 12.581956 12.060359 9.681338 8.578760 8.381053 28 C 12.897486 12.167670 9.859689 8.845016 8.525960 29 C 11.973639 11.100830 8.876570 7.932148 7.531741 30 C 10.607206 9.795982 7.550117 6.561638 6.195916 31 C 14.298457 13.507456 11.221010 10.243214 9.889699 32 H 1.080210 3.134448 4.462126 4.884480 5.443160 33 H 3.150011 1.080287 2.876186 4.058927 4.419185 34 H 5.158959 5.481569 4.171697 2.768380 2.226661 35 H 7.438312 6.928344 6.317247 5.342630 3.791067 36 H 5.962894 4.893758 2.760786 2.185908 2.209894 37 H 9.275912 9.324068 7.023687 5.725013 5.841736 38 H 11.208077 10.977467 8.574743 7.378829 7.371379 39 H 13.433037 12.999603 10.596336 9.473771 9.322404 40 H 12.409218 11.385425 9.264908 8.416921 7.934603 41 H 9.933491 8.985727 6.839087 5.935694 5.484832 42 H 4.143982 2.665994 1.087397 2.175499 2.896546 43 H 3.893549 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726960 4.044954 3.616469 2.649925 22 C 3.095912 4.133870 4.643437 4.573459 3.880563 23 C 4.720565 5.567115 6.300258 6.604453 6.139453 24 C 4.841454 5.576964 5.999941 6.180778 5.785548 25 C 6.105059 6.668326 6.902500 7.107736 6.857853 26 C 7.184203 7.737110 8.085382 8.398114 8.165709 27 C 8.393851 8.844625 9.059886 9.373605 9.231184 28 C 8.669916 9.021850 9.011151 9.236476 9.178259 29 C 7.809805 8.134469 7.976018 8.089097 8.044961 30 C 6.494076 6.916429 6.853547 6.941261 6.801727 31 C 10.038468 10.319826 10.226136 10.455881 10.464144 32 H 5.612710 6.269264 6.959904 6.533139 5.690497 33 H 5.522174 6.127733 6.006426 4.885309 3.868623 34 H 1.082889 2.109502 3.402440 3.828513 3.433376 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381289 4.359028 3.684827 2.728061 37 H 5.538025 6.326395 7.149649 7.561299 7.141941 38 H 7.236477 7.864359 8.396474 8.771429 8.475797 39 H 9.260478 9.713343 10.000827 10.371261 10.228818 40 H 8.305080 8.541664 8.202130 8.234281 8.265145 41 H 5.936137 6.332371 6.118586 6.072564 5.934860 42 H 4.305813 5.242898 5.254458 4.231882 2.933982 43 H 4.676036 5.872256 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475032 0.000000 26 C 6.097033 4.721657 3.024830 2.507392 1.400824 27 C 7.281678 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209431 4.268415 2.793507 29 C 6.486410 5.516679 4.953247 3.764001 2.421446 30 C 5.125058 4.130578 3.771789 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320220 7.339355 9.052711 9.475913 10.908692 33 H 4.999402 6.450240 8.783479 8.595310 9.769731 34 H 2.968770 3.076149 4.279149 4.701667 6.052653 35 H 4.842935 5.244579 6.654014 6.264954 6.981840 36 H 1.085542 2.129428 4.483871 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291927 4.839896 2.725377 2.734146 2.161375 39 H 8.227243 6.869128 5.071575 4.655328 3.406622 40 H 6.949366 6.155327 5.896410 4.634549 3.406265 41 H 4.466921 3.730114 4.035690 2.673466 2.145541 42 H 2.752522 4.145137 6.480886 6.199318 7.341430 43 H 3.077336 4.102061 6.081189 6.113106 7.381801 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249436 13.639025 12.769218 11.391952 33 H 11.047015 12.169968 12.157114 11.016447 9.767269 34 H 6.985959 8.266527 8.714472 7.997206 6.665118 35 H 8.114388 8.972866 8.842772 7.825064 6.828448 36 H 6.256490 7.319963 7.303550 6.217666 4.927893 37 H 2.914792 4.248419 5.283670 5.309347 4.310934 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149167 1.083494 42 H 8.599615 9.713047 9.737732 8.653314 7.387269 43 H 8.470748 9.682902 9.934989 9.031899 7.721389 31 32 33 34 35 31 C 0.000000 32 H 15.054177 0.000000 33 H 13.448191 4.165531 0.000000 34 H 10.112835 5.561698 6.092761 0.000000 35 H 9.972573 8.003780 6.997623 4.185578 0.000000 36 H 8.622638 6.889621 4.865451 3.979351 5.083132 37 H 6.626402 9.743005 9.761304 4.968419 7.445116 38 H 4.587856 11.772496 11.255804 6.877757 8.490651 39 H 2.672164 14.060655 13.148278 9.052570 9.897716 40 H 2.673248 13.250263 11.202929 8.612471 7.985625 41 H 4.602988 10.766427 8.885866 6.258037 6.131364 42 H 11.045235 5.193493 2.568673 4.792612 6.215872 43 H 11.294527 4.798116 3.534784 4.763701 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605897 2.255510 0.000000 39 H 8.319483 4.703006 2.462461 0.000000 40 H 6.540995 6.331136 4.957396 4.298185 0.000000 41 H 4.124329 4.781608 4.293615 4.957497 2.485961 42 H 2.492205 7.489581 8.827434 10.680023 8.921704 43 H 3.227045 6.963875 8.499311 10.550156 9.473384 41 42 43 41 H 0.000000 42 H 6.571576 0.000000 43 H 7.097920 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256893 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7051047551 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000002 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3178. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3309 2653. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2492 2415. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001538 -0.000000369 -0.000000043 2 9 -0.000000543 -0.000001980 0.000000486 3 9 -0.000001703 0.000001350 -0.000000151 4 8 0.000001063 0.000000733 -0.000000227 5 1 0.000001138 0.000000960 -0.000000280 6 7 -0.000000544 0.000002444 -0.000000487 7 7 0.000000547 0.000001812 -0.000000473 8 7 -0.000000215 0.000001998 -0.000000346 9 7 0.000000308 -0.000000165 -0.000000142 10 7 -0.000000219 -0.000002308 0.000000331 11 6 0.000000240 0.000002001 -0.000000188 12 6 -0.000000703 0.000002661 -0.000000395 13 6 -0.000000013 0.000002035 -0.000000314 14 6 0.000000259 0.000001059 -0.000000186 15 6 -0.000000491 0.000000180 0.000000016 16 6 -0.000000295 -0.000000598 0.000000048 17 6 -0.000000949 -0.000001075 0.000000255 18 6 -0.000001833 -0.000001141 0.000000443 19 6 -0.000002223 -0.000000040 0.000000213 20 6 -0.000001356 0.000000499 0.000000107 21 6 -0.000000089 0.000000615 -0.000000013 22 6 0.000000507 0.000000087 -0.000000001 23 6 0.000001555 -0.000001065 -0.000000052 24 6 0.000000852 -0.000000781 -0.000000060 25 6 0.000000603 -0.000001073 0.000000170 26 6 0.000001122 -0.000001589 0.000000225 27 6 0.000000993 -0.000001776 0.000000188 28 6 0.000000202 -0.000001708 0.000000223 29 6 -0.000000422 -0.000001254 0.000000353 30 6 -0.000000138 -0.000000793 0.000000252 31 6 -0.000000024 -0.000001963 0.000000417 32 1 0.000000620 0.000001884 -0.000000389 33 1 -0.000001319 0.000002928 -0.000000349 34 1 0.000000496 -0.000000770 0.000000086 35 1 -0.000002132 -0.000001637 0.000000500 36 1 -0.000000576 0.000001031 -0.000000149 37 1 0.000002169 -0.000001360 0.000000017 38 1 0.000001908 -0.000001668 0.000000061 39 1 0.000001524 -0.000002208 0.000000193 40 1 -0.000001098 -0.000001110 0.000000306 41 1 -0.000000695 -0.000000545 0.000000157 42 1 -0.000000625 0.000002278 -0.000000324 43 1 0.000000563 0.000002422 -0.000000474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002928 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 0.000000406 RMS 0.000000091 Search for a local minimum. Step number 217 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 1.96D-11 DEPred=-2.10D-12 R=-9.32D+00 Trust test=-9.32D+00 RLast= 6.69D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-2.05229408D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33000 0.67000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 -0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 -0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 -0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 -0.00000 0.00000 0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 -0.00000 -0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 0.00000 -0.00000 0.00000 0.00000 2.04145 R18 2.86561 0.00000 0.00000 -0.00000 -0.00000 2.86561 R19 2.05488 0.00000 -0.00000 0.00000 0.00000 2.05488 R20 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 -0.00000 -0.00000 -0.00000 2.93679 R22 2.78272 -0.00000 0.00000 0.00000 0.00000 2.78272 R23 2.80631 0.00000 0.00000 0.00000 0.00000 2.80631 R24 2.78774 0.00000 0.00000 0.00000 0.00000 2.78774 R25 2.97502 -0.00000 -0.00000 0.00000 0.00000 2.97502 R26 2.54363 -0.00000 -0.00000 -0.00000 -0.00000 2.54363 R27 2.04636 0.00000 -0.00000 0.00000 0.00000 2.04636 R28 2.75239 -0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 0.00000 -0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 -0.00000 -0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 0.00000 -0.00000 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0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14120 D111 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 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=-8.123689D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584636 5.330256 7.265211 2 9 0 -1.125422 7.963666 3.821231 3 9 0 3.877705 9.621051 3.833775 4 8 0 3.100390 5.639145 4.899512 5 1 0 3.273679 5.388920 3.970149 6 7 0 5.295562 7.402827 0.961017 7 7 0 4.412878 6.002095 2.487233 8 7 0 4.967169 7.072496 3.096489 9 7 0 2.037917 7.548860 8.475190 10 7 0 -0.336810 9.378615 15.477738 11 6 0 4.632034 6.248127 1.207807 12 6 0 5.484379 7.896141 2.171182 13 6 0 4.926706 7.188459 4.545412 14 6 0 3.519862 6.944322 5.056011 15 6 0 2.407639 8.020046 4.911257 16 6 0 1.048158 7.531980 4.566385 17 6 0 0.103978 8.391345 4.139993 18 6 0 0.340273 9.823161 4.264349 19 6 0 1.629384 10.191005 4.202197 20 6 0 2.656460 9.360464 4.347689 21 6 0 3.044774 7.597286 6.287410 22 6 0 2.261849 6.935266 7.351264 23 6 0 0.958178 5.544108 8.847037 24 6 0 1.299532 6.773126 9.341384 25 6 0 0.947521 7.316333 10.666803 26 6 0 0.338386 6.517511 11.643095 27 6 0 0.004360 7.043566 12.880748 28 6 0 0.282817 8.386621 13.160061 29 6 0 0.896357 9.193150 12.195967 30 6 0 1.224977 8.657227 10.959786 31 6 0 -0.060418 8.936579 14.444086 32 1 0 4.301035 5.570786 0.434179 33 1 0 5.970548 8.826983 2.424545 34 1 0 0.817719 6.479350 4.673704 35 1 0 -0.478039 10.458574 4.597209 36 1 0 3.667900 8.390611 6.688349 37 1 0 0.377306 4.763377 9.315540 38 1 0 0.129662 5.472138 11.442429 39 1 0 -0.466102 6.422496 13.634596 40 1 0 1.110298 10.232233 12.419991 41 1 0 1.700191 9.271570 10.204329 42 1 0 5.298536 8.173787 4.816159 43 1 0 5.571037 6.420340 4.982504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112755 0.000000 3 F 5.953473 5.270518 0.000000 4 O 2.826563 4.942022 4.194710 0.000000 5 H 3.703207 5.099371 4.277193 0.977934 0.000000 6 N 7.603248 7.051553 3.896610 4.841600 4.147133 7 N 5.592799 6.024955 3.898260 2.770099 1.967943 8 N 5.644039 6.199927 2.868040 2.964835 2.542758 9 N 2.567434 5.642528 5.405694 4.190625 5.146633 10 N 9.355573 11.768523 12.385588 11.734430 12.703459 11 C 6.842606 6.551439 4.340660 4.042953 3.195919 12 C 6.909478 6.812979 2.884602 4.268632 3.796003 13 C 4.692511 6.144399 2.743052 2.420989 2.510332 14 C 3.351250 4.913493 2.964253 1.379832 1.912845 15 C 3.667889 3.697818 2.425959 2.479664 2.925497 16 C 3.524068 2.337960 3.592669 2.811664 3.146608 17 C 4.618399 1.340128 3.980824 4.138836 4.369257 18 C 5.544350 2.408805 3.569267 5.052492 5.324840 19 C 5.745515 3.563023 2.348516 4.834206 5.081100 20 C 5.089530 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858684 3.287815 2.400765 3.209202 22 C 1.744156 4.999235 4.711387 2.897270 3.853170 23 C 1.714746 5.954357 7.090691 4.492333 5.400894 24 C 2.544337 6.145720 6.715014 4.925366 5.887567 25 C 3.990143 7.181782 7.783828 6.380396 7.346503 26 C 4.704103 8.087995 9.118345 7.340035 8.292391 27 C 6.080046 9.175939 10.173198 8.675134 9.634577 28 C 6.766487 9.453876 10.071079 9.150083 10.118593 29 C 6.301431 8.702610 8.888070 8.409933 9.369519 30 C 4.984774 7.547475 7.664591 7.025163 7.983359 31 C 8.200488 10.720347 11.338255 10.581242 11.550127 32 H 7.355248 6.829673 5.304819 4.624437 3.686682 33 H 7.409141 7.283464 2.645084 4.952331 4.634898 34 H 2.936748 2.589537 4.465342 2.442851 2.777726 35 H 6.137794 2.691805 4.500753 6.010278 6.337979 36 H 3.746803 5.601659 3.115541 3.330552 4.068682 37 H 2.445986 6.533565 8.117853 5.261508 6.111750 38 H 4.425633 8.115763 9.442082 7.187690 8.107202 39 H 6.779940 9.955504 11.187293 9.467588 10.414211 40 H 7.129245 9.169707 9.041858 9.034076 9.976859 41 H 4.917898 7.102017 6.741489 6.579982 7.511047 42 H 5.279828 6.503943 2.253534 3.356070 3.545598 43 H 4.721274 6.969432 3.798882 2.592537 2.714138 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191237 6.624843 6.143114 0.000000 10 N 15.695940 14.237754 13.665492 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825356 15.431146 12 C 1.320421 2.198957 1.342420 7.192997 14.599602 13 C 3.609695 2.430552 1.454119 4.890617 12.329522 14 C 4.486904 2.878174 2.439436 3.775237 11.375944 15 C 4.932084 3.737513 3.277564 3.613908 11.001283 16 C 5.572773 4.240844 4.210744 4.032203 11.152839 17 C 6.167300 5.196802 5.145764 4.821186 11.389181 18 C 6.428445 5.860443 5.508014 5.077954 11.242604 19 C 5.632055 5.313747 4.699840 5.040466 11.474481 20 C 4.718766 4.221960 3.484204 4.549809 11.525536 21 C 5.785700 4.342544 3.762045 2.408835 9.953410 22 C 7.089237 5.399679 5.043877 1.299943 8.874827 23 C 9.190051 7.252021 7.174732 2.307193 7.768309 24 C 9.305660 7.567483 7.248440 1.377413 6.864475 25 C 10.635564 8.980050 8.574770 2.458903 5.389583 26 C 11.809494 10.034787 9.735405 3.740015 4.831799 27 C 13.046297 11.337763 10.970963 4.878486 3.509017 28 C 13.225434 11.689851 11.177904 5.072498 2.596077 29 C 12.197637 10.807787 10.191622 4.225048 3.510715 30 C 10.868236 9.433800 8.851372 2.839466 4.834405 31 C 14.588765 13.099157 12.550673 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584424 16.196229 33 H 2.150754 3.226493 2.129907 7.328676 14.507684 34 H 5.889645 4.234807 4.478544 4.133283 11.245702 35 H 7.476225 6.945017 6.585436 5.462161 10.934905 36 H 6.035506 4.889722 4.040666 2.560896 9.709130 37 H 10.047586 8.027830 8.066937 3.350035 7.731951 38 H 11.843735 9.940942 9.778411 4.093741 5.635767 39 H 13.956268 12.175586 11.874116 5.844509 3.486047 40 H 12.523180 11.289853 10.572940 4.860291 3.488926 41 H 10.092458 8.809183 8.125913 2.464084 5.654173 42 H 3.931476 3.305228 2.068794 4.940716 12.119324 43 H 4.148918 2.782560 2.084950 5.094639 12.401773 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065745 3.617668 1.516418 0.000000 15 C 4.669386 4.121855 2.677887 1.554084 0.000000 16 C 5.076661 5.054668 3.893787 2.587353 1.485037 17 C 5.804687 5.750666 4.986984 3.821156 2.457553 18 C 6.367301 5.878484 5.296793 4.361678 2.818460 19 C 5.790385 4.924673 4.472741 3.852773 2.412781 20 C 4.842354 3.857272 3.148129 2.661753 1.475209 21 C 5.490172 4.794196 2.596799 1.472554 1.574314 22 C 6.620574 6.175858 3.877934 2.617416 2.674255 23 C 8.505921 8.401523 6.079233 4.784841 4.870479 24 C 8.805467 8.377702 6.027457 4.829451 4.733787 25 C 10.207316 9.648566 7.302170 6.183553 5.979421 26 C 11.287303 10.867336 8.478205 7.327594 7.201185 27 C 12.581957 12.060360 9.681338 8.578760 8.381054 28 C 12.897488 12.167673 9.859688 8.845016 8.525961 29 C 11.973641 11.100832 8.876569 7.932148 7.531742 30 C 10.607209 9.795984 7.550116 6.561638 6.195917 31 C 14.298460 13.507459 11.221010 10.243215 9.889700 32 H 1.080210 3.134448 4.462126 4.884481 5.443165 33 H 3.150011 1.080287 2.876186 4.058927 4.419186 34 H 5.158963 5.481571 4.171698 2.768381 2.226661 35 H 7.438330 6.928354 6.317246 5.342628 3.791066 36 H 5.962896 4.893760 2.760786 2.185909 2.209894 37 H 9.275911 9.324069 7.023687 5.725013 5.841734 38 H 11.208077 10.977467 8.574743 7.378829 7.371378 39 H 13.433037 12.999605 10.596337 9.473772 9.322404 40 H 12.409222 11.385428 9.264908 8.416921 7.934605 41 H 9.933495 8.985729 6.839086 5.935695 5.484835 42 H 4.143982 2.665994 1.087397 2.175499 2.896544 43 H 3.893549 3.176323 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726957 4.044950 3.616465 2.649925 22 C 3.095911 4.133865 4.643430 4.573454 3.880563 23 C 4.720562 5.567107 6.300248 6.604446 6.139451 24 C 4.841452 5.576957 5.999931 6.180772 5.785547 25 C 6.105058 6.668318 6.902489 7.107729 6.857853 26 C 7.184201 7.737102 8.085370 8.398107 8.165708 27 C 8.393849 8.844616 9.059874 9.373598 9.231183 28 C 8.669914 9.021842 9.011139 9.236470 9.178259 29 C 7.809805 8.134462 7.976008 8.089092 8.044962 30 C 6.494075 6.916423 6.853537 6.941256 6.801728 31 C 10.038467 10.319818 10.226125 10.455875 10.464145 32 H 5.612719 6.269282 6.959923 6.533154 5.690505 33 H 5.522177 6.127739 6.006434 4.885316 3.868626 34 H 1.082889 2.109503 3.402441 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381285 4.359022 3.684823 2.728061 37 H 5.538021 6.326385 7.149638 7.561292 7.141939 38 H 7.236474 7.864350 8.396463 8.771421 8.475796 39 H 9.260475 9.713334 10.000815 10.371253 10.228817 40 H 8.305080 8.541658 8.202120 8.234276 8.265147 41 H 5.936138 6.332366 6.118577 6.072559 5.934862 42 H 4.305812 5.242897 5.254455 4.231879 2.933979 43 H 4.676038 5.872259 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097033 4.721657 3.024830 2.507392 1.400824 27 C 7.281678 5.973540 4.407831 3.778586 2.421881 28 C 7.448811 6.305959 5.209431 4.268415 2.793507 29 C 6.486410 5.516679 4.953247 3.764002 2.421446 30 C 5.125059 4.130579 3.771790 2.484877 1.400292 31 C 8.829909 7.726985 6.623696 5.706799 4.231903 32 H 6.320222 7.339356 9.052711 9.475914 10.908693 33 H 4.999404 6.450241 8.783480 8.595311 9.769733 34 H 2.968771 3.076150 4.279148 4.701668 6.052655 35 H 4.842928 5.244569 6.654001 6.264940 6.981824 36 H 1.085542 2.129428 4.483872 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291927 4.839896 2.725377 2.734146 2.161375 39 H 8.227243 6.869128 5.071575 4.655328 3.406622 40 H 6.949366 6.155327 5.896411 4.634550 3.406265 41 H 4.466921 3.730115 4.035690 2.673466 2.145541 42 H 2.752522 4.145137 6.480887 6.199318 7.341430 43 H 3.077334 4.102060 6.081189 6.113104 7.381799 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249437 13.639027 12.769221 11.391955 33 H 11.047017 12.169970 12.157117 11.016450 9.767272 34 H 6.985959 8.266527 8.714474 7.997208 6.665120 35 H 8.114372 8.972848 8.842755 7.825048 6.828433 36 H 6.256491 7.319963 7.303551 6.217666 4.927893 37 H 2.914792 4.248419 5.283670 5.309347 4.310934 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392550 3.873379 3.395354 2.149167 1.083494 42 H 8.599616 9.713048 9.737732 8.653314 7.387269 43 H 8.470747 9.682901 9.934986 9.031896 7.721385 31 32 33 34 35 31 C 0.000000 32 H 15.054180 0.000000 33 H 13.448195 4.165531 0.000000 34 H 10.112837 5.561704 6.092762 0.000000 35 H 9.972555 8.003801 6.997631 4.185578 0.000000 36 H 8.622638 6.889624 4.865453 3.979352 5.083123 37 H 6.626402 9.743004 9.761305 4.968417 7.445101 38 H 4.587856 11.772495 11.255806 6.877756 8.490634 39 H 2.672164 14.060655 13.148281 9.052570 9.897698 40 H 2.673249 13.250267 11.202933 8.612473 7.985610 41 H 4.602988 10.766430 8.885868 6.258040 6.131350 42 H 11.045235 5.193493 2.568673 4.792612 6.215867 43 H 11.294524 4.798115 3.534783 4.763703 7.283344 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605898 2.255510 0.000000 39 H 8.319484 4.703006 2.462461 0.000000 40 H 6.540995 6.331136 4.957396 4.298186 0.000000 41 H 4.124328 4.781608 4.293615 4.957497 2.485961 42 H 2.492204 7.489582 8.827436 10.680024 8.921704 43 H 3.227043 6.963876 8.499310 10.550154 9.473380 41 42 43 41 H 0.000000 42 H 6.571575 0.000000 43 H 7.097916 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050264864 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000003 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2476. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2642 2482. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2476. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 3293 2688. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001593 -0.000000358 -0.000000026 2 9 -0.000000502 -0.000002001 0.000000373 3 9 -0.000001612 0.000001389 0.000000024 4 8 0.000001044 0.000000811 -0.000000258 5 1 0.000001142 0.000000929 -0.000000291 6 7 -0.000000647 0.000002497 -0.000000509 7 7 0.000000571 0.000001845 -0.000000547 8 7 -0.000000168 0.000001924 -0.000000273 9 7 0.000000274 -0.000000127 -0.000000199 10 7 -0.000000172 -0.000002273 0.000000347 11 6 0.000000160 0.000002016 -0.000000180 12 6 -0.000000605 0.000002643 -0.000000368 13 6 -0.000000029 0.000002035 -0.000000283 14 6 0.000000298 0.000001026 -0.000000134 15 6 -0.000000524 0.000000215 0.000000047 16 6 -0.000000306 -0.000000593 0.000000148 17 6 -0.000000940 -0.000000976 0.000000270 18 6 -0.000001861 -0.000001256 0.000000324 19 6 -0.000002225 -0.000000028 0.000000202 20 6 -0.000001423 0.000000449 0.000000088 21 6 -0.000000054 0.000000580 -0.000000060 22 6 0.000000445 0.000000079 -0.000000024 23 6 0.000001572 -0.000001077 -0.000000062 24 6 0.000000836 -0.000000801 -0.000000033 25 6 0.000000602 -0.000001053 0.000000162 26 6 0.000001182 -0.000001639 0.000000367 27 6 0.000001135 -0.000001556 0.000000295 28 6 0.000000181 -0.000001657 0.000000308 29 6 -0.000000636 -0.000001367 0.000000502 30 6 -0.000000256 -0.000000683 0.000000263 31 6 0.000000029 -0.000002138 0.000000079 32 1 0.000000593 0.000001912 -0.000000404 33 1 -0.000001313 0.000002917 -0.000000342 34 1 0.000000490 -0.000000760 0.000000102 35 1 -0.000002127 -0.000001632 0.000000441 36 1 -0.000000564 0.000001022 -0.000000148 37 1 0.000002170 -0.000001374 0.000000041 38 1 0.000001967 -0.000001709 0.000000056 39 1 0.000001600 -0.000002219 0.000000163 40 1 -0.000001138 -0.000001141 0.000000247 41 1 -0.000000731 -0.000000539 0.000000109 42 1 -0.000000608 0.000002264 -0.000000325 43 1 0.000000556 0.000002402 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002917 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 0.000000378 RMS 0.000000080 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= 1.23D-11 DEPred=-8.12D-12 R=-1.51D+00 Trust test=-1.51D+00 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-9.97899168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70529 0.29471 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 0.00000 -0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 -0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 -0.00000 0.00000 0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 -0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 0.00000 -0.00000 0.00000 0.00000 2.04145 R18 2.86561 -0.00000 0.00000 0.00000 0.00000 2.86561 R19 2.05488 0.00000 -0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.93679 -0.00000 0.00000 0.00000 0.00000 2.93680 R22 2.78272 0.00000 -0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 0.00000 -0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 0.00000 -0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 0.00000 -0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 0.00000 -0.00000 0.00000 0.00000 2.04636 R28 2.75239 -0.00000 -0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 -0.00000 0.00000 0.00000 0.00000 2.53602 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.00089 D110 3.14120 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 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 0.000016 0.000004 NO Predicted change in Energy=-1.680325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584654 5.330245 7.265223 2 9 0 -1.125408 7.963649 3.821208 3 9 0 3.877719 9.621053 3.833805 4 8 0 3.100393 5.639141 4.899514 5 1 0 3.273675 5.388920 3.970149 6 7 0 5.295539 7.402850 0.961016 7 7 0 4.412858 6.002111 2.487226 8 7 0 4.967162 7.072501 3.096488 9 7 0 2.037918 7.548857 8.475193 10 7 0 -0.336818 9.378625 15.477733 11 6 0 4.632005 6.248153 1.207801 12 6 0 5.484370 7.896152 2.171184 13 6 0 4.926709 7.188453 4.545412 14 6 0 3.519867 6.944317 5.056016 15 6 0 2.407643 8.020044 4.911265 16 6 0 1.048165 7.531974 4.566389 17 6 0 0.103988 8.391335 4.139979 18 6 0 0.340279 9.823151 4.264325 19 6 0 1.629390 10.191000 4.202186 20 6 0 2.656465 9.360461 4.347697 21 6 0 3.044780 7.597280 6.287416 22 6 0 2.261856 6.935260 7.351270 23 6 0 0.958192 5.544099 8.847046 24 6 0 1.299536 6.773122 9.341389 25 6 0 0.947521 7.316332 10.666806 26 6 0 0.338374 6.517516 11.643095 27 6 0 0.004346 7.043574 12.880746 28 6 0 0.282813 8.386626 13.160060 29 6 0 0.896363 9.193150 12.195969 30 6 0 1.224986 8.657224 10.959789 31 6 0 -0.060425 8.936587 14.444083 32 1 0 4.300993 5.570821 0.434169 33 1 0 5.970549 8.826988 2.424551 34 1 0 0.817726 6.479345 4.673716 35 1 0 -0.478039 10.458565 4.597169 36 1 0 3.667908 8.390604 6.688354 37 1 0 0.377326 4.763365 9.315553 38 1 0 0.129642 5.472145 11.442428 39 1 0 -0.466125 6.422508 13.634592 40 1 0 1.110312 10.232231 12.419994 41 1 0 1.700208 9.271563 10.204335 42 1 0 5.298546 8.173776 4.816164 43 1 0 5.571038 6.420327 4.982494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112777 0.000000 3 F 5.953471 5.270524 0.000000 4 O 2.826563 4.942012 4.194710 0.000000 5 H 3.703208 5.099348 4.277196 0.977934 0.000000 6 N 7.603248 7.051507 3.896608 4.841601 4.147135 7 N 5.592798 6.024909 3.898255 2.770098 1.967943 8 N 5.644038 6.199901 2.868038 2.964836 2.542760 9 N 2.567434 5.642540 5.405677 4.190626 5.146634 10 N 9.355574 11.768543 12.385562 11.734431 12.703460 11 C 6.842606 6.551384 4.340657 4.042953 3.195920 12 C 6.909478 6.812951 2.884601 4.268633 3.796005 13 C 4.692509 6.144390 2.743048 2.420988 2.510332 14 C 3.351249 4.913488 2.964249 1.379831 1.912844 15 C 3.667894 3.697818 2.425958 2.479665 2.925495 16 C 3.524080 2.337960 3.592674 2.811660 3.146598 17 C 4.618419 1.340128 3.980828 4.138829 4.369239 18 C 5.544372 2.408805 3.569268 5.052488 5.324825 19 C 5.745532 3.563025 2.348516 4.834205 5.081091 20 C 5.089536 4.065814 1.350353 3.788113 4.036908 21 C 2.868366 4.858691 3.287803 2.400765 3.209201 22 C 1.744156 4.999248 4.711376 2.897271 3.853171 23 C 1.714746 5.954382 7.090683 4.492335 5.400895 24 C 2.544337 6.145739 6.714999 4.925368 5.887568 25 C 3.990144 7.181801 7.783810 6.380399 7.346504 26 C 4.704104 8.088008 9.118329 7.340039 8.292395 27 C 6.080047 9.175953 10.173179 8.675137 9.634580 28 C 6.766488 9.453895 10.071057 9.150085 10.118594 29 C 6.301431 8.702634 8.888046 8.409933 9.369519 30 C 4.984774 7.547499 7.664569 7.025163 7.983358 31 C 8.200489 10.720367 11.338230 10.581243 11.550127 32 H 7.355248 6.829604 5.304815 4.624436 3.686682 33 H 7.409142 7.283447 2.645085 4.952332 4.634901 34 H 2.936753 2.589536 4.465348 2.442846 2.777719 35 H 6.137823 2.691804 4.500753 6.010277 6.337966 36 H 3.746802 5.601669 3.115522 3.330551 4.068681 37 H 2.445986 6.533594 8.117847 5.261509 6.111751 38 H 4.425634 8.115771 9.442069 7.187696 8.107208 39 H 6.779941 9.955515 11.187274 9.467593 10.414215 40 H 7.129245 9.169734 9.041832 9.034075 9.976857 41 H 4.917898 7.102046 6.741465 6.579980 7.511045 42 H 5.279825 6.503943 2.253529 3.356069 3.545598 43 H 4.721270 6.969421 3.798877 2.592533 2.714133 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191231 6.624840 6.143114 0.000000 10 N 15.695930 14.237751 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825350 15.431138 12 C 1.320421 2.198957 1.342420 7.192994 14.599596 13 C 3.609695 2.430552 1.454119 4.890622 12.329526 14 C 4.486901 2.878171 2.439435 3.775237 11.375942 15 C 4.932073 3.737500 3.277559 3.613902 11.001275 16 C 5.572753 4.240820 4.210732 4.032201 11.152835 17 C 6.167261 5.196763 5.145742 4.821196 11.389193 18 C 6.428399 5.860404 5.507991 5.077972 11.242623 19 C 5.632017 5.313716 4.699822 5.040476 11.474489 20 C 4.718746 4.221941 3.484194 4.549805 11.525527 21 C 5.785694 4.342539 3.762043 2.408835 9.953408 22 C 7.089233 5.399676 5.043876 1.299943 8.874826 23 C 9.190049 7.252021 7.174732 2.307193 7.768310 24 C 9.305656 7.567482 7.248441 1.377413 6.864475 25 C 10.635558 8.980048 8.574770 2.458903 5.389583 26 C 11.809492 10.034789 9.735408 3.740016 4.831799 27 C 13.046293 11.337764 10.970966 4.878486 3.509017 28 C 13.225426 11.689849 11.177903 5.072497 2.596077 29 C 12.197626 10.807782 10.191619 4.225047 3.510714 30 C 10.868226 9.433795 8.851369 2.839464 4.834404 31 C 14.588755 13.099154 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584416 16.196218 33 H 2.150754 3.226493 2.129907 7.328674 14.507678 34 H 5.889636 4.234792 4.478538 4.133274 11.245692 35 H 7.476176 6.944978 6.585415 5.462188 10.934938 36 H 6.035499 4.889717 4.040663 2.560898 9.709129 37 H 10.047586 8.027830 8.066937 3.350036 7.731953 38 H 11.843737 9.940948 9.778418 4.093744 5.635766 39 H 13.956266 12.175590 11.874121 5.844510 3.486046 40 H 12.523166 11.289845 10.572935 4.860289 3.488925 41 H 10.092445 8.809175 8.125906 2.464082 5.654172 42 H 3.931476 3.305228 2.068794 4.940719 12.119325 43 H 4.148920 2.782562 2.084950 5.094650 12.401788 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065741 3.617667 1.516418 0.000000 15 C 4.669372 4.121850 2.677888 1.554086 0.000000 16 C 5.076634 5.054656 3.893784 2.587351 1.485036 17 C 5.804639 5.750641 4.986977 3.821153 2.457553 18 C 6.367249 5.878456 5.296790 4.361678 2.818461 19 C 5.790344 4.924649 4.472741 3.852775 2.412783 20 C 4.842331 3.857261 3.148129 2.661753 1.475209 21 C 5.490165 4.794193 2.596800 1.472554 1.574314 22 C 6.620569 6.175856 3.877936 2.617416 2.674254 23 C 8.505919 8.401522 6.079234 4.784841 4.870481 24 C 8.805463 8.377700 6.027460 4.829451 4.733784 25 C 10.207311 9.648564 7.302175 6.183553 5.979416 26 C 11.287302 10.867337 8.478212 7.327596 7.201180 27 C 12.581954 12.060360 9.681345 8.578761 8.381047 28 C 12.897481 12.167668 9.859693 8.845016 8.525954 29 C 11.973632 11.100825 8.876571 7.932147 7.531736 30 C 10.607199 9.795977 7.550118 6.561637 6.195912 31 C 14.298452 13.507453 11.221014 10.243214 9.889693 32 H 1.080210 3.134448 4.462126 4.884477 5.443148 33 H 3.150011 1.080287 2.876186 4.058928 4.419186 34 H 5.158947 5.481567 4.171695 2.768378 2.226661 35 H 7.438275 6.928325 6.317247 5.342633 3.791069 36 H 5.962889 4.893756 2.760788 2.185908 2.209893 37 H 9.275911 9.324069 7.023687 5.725013 5.841737 38 H 11.208079 10.977471 8.574753 7.378833 7.371375 39 H 13.433036 12.999605 10.596345 9.473774 9.322398 40 H 12.409209 11.385418 9.264908 8.416918 7.934598 41 H 9.933482 8.985720 6.839084 5.935691 5.484829 42 H 4.143982 2.665994 1.087397 2.175500 2.896549 43 H 3.893551 3.176324 1.093718 2.118319 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726965 4.044963 3.616476 2.649925 22 C 3.095913 4.133877 4.643448 4.573466 3.880563 23 C 4.720569 5.567127 6.300273 6.604462 6.139454 24 C 4.841453 5.576972 5.999952 6.180785 5.785545 25 C 6.105057 6.668332 6.902510 7.107741 6.857849 26 C 7.184198 7.737111 8.085386 8.398115 8.165704 27 C 8.393845 8.844626 9.059890 9.373605 9.231177 28 C 8.669912 9.021854 9.011159 9.236479 9.178252 29 C 7.809804 8.134478 7.976033 8.089104 8.044956 30 C 6.494076 6.916440 6.853563 6.941269 6.801723 31 C 10.038463 10.319830 10.226144 10.455883 10.464137 32 H 5.612687 6.269224 6.959861 6.533105 5.690478 33 H 5.522172 6.127725 6.006417 4.885302 3.868622 34 H 1.082889 2.109502 3.402440 3.828514 3.433377 35 H 3.300785 2.195727 1.088200 2.160754 3.330643 36 H 3.478942 4.381295 4.359039 3.684836 2.728061 37 H 5.538030 6.326408 7.149665 7.561310 7.141944 38 H 7.236470 7.864356 8.396474 8.771428 8.475792 39 H 9.260470 9.713341 10.000828 10.371259 10.228810 40 H 8.305081 8.541676 8.202148 8.234289 8.265140 41 H 5.936141 6.332388 6.118609 6.072576 5.934858 42 H 4.305814 5.242899 5.254463 4.231887 2.933986 43 H 4.676033 5.872252 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540167 1.475033 0.000000 26 C 6.097034 4.721658 3.024831 2.507393 1.400824 27 C 7.281678 5.973541 4.407832 3.778586 2.421881 28 C 7.448810 6.305958 5.209432 4.268415 2.793507 29 C 6.486408 5.516678 4.953249 3.764002 2.421446 30 C 5.125057 4.130578 3.771791 2.484878 1.400292 31 C 8.829907 7.726984 6.623697 5.706799 4.231903 32 H 6.320214 7.339350 9.052709 9.475908 10.908686 33 H 4.999402 6.450240 8.783480 8.595310 9.769731 34 H 2.968767 3.076145 4.279148 4.701661 6.052646 35 H 4.842947 5.244595 6.654035 6.264972 6.981858 36 H 1.085542 2.129429 4.483871 3.906920 4.937878 37 H 4.931126 3.482382 1.080023 2.211394 2.944257 38 H 6.291930 4.839898 2.725376 2.734147 2.161375 39 H 8.227244 6.869129 5.071575 4.655329 3.406622 40 H 6.949363 6.155326 5.896412 4.634550 3.406265 41 H 4.466918 3.730113 4.035692 2.673466 2.145541 42 H 2.752524 4.145138 6.480886 6.199320 7.341433 43 H 3.077340 4.102066 6.081192 6.113113 7.381811 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425962 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438396 2.456682 3.724329 32 H 11.926382 13.249432 13.639018 12.769209 11.391944 33 H 11.047018 12.169969 12.157113 11.016444 9.767266 34 H 6.985949 8.266516 8.714464 7.997200 6.665114 35 H 8.114399 8.972876 8.842789 7.825088 6.828474 36 H 6.256494 7.319966 7.303551 6.217665 4.927891 37 H 2.914792 4.248420 5.283672 5.309350 4.310937 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084135 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392551 3.873378 3.395354 2.149167 1.083494 42 H 8.599621 9.713053 9.737734 8.653314 7.387269 43 H 8.470763 9.682917 9.935001 9.031907 7.721395 31 32 33 34 35 31 C 0.000000 32 H 15.054170 0.000000 33 H 13.448189 4.165531 0.000000 34 H 10.112826 5.561683 6.092762 0.000000 35 H 9.972589 8.003734 6.997613 4.185577 0.000000 36 H 8.622638 6.889616 4.865450 3.979349 5.083148 37 H 6.626404 9.743004 9.761305 4.968419 7.445139 38 H 4.587855 11.772496 11.255810 6.877745 8.490655 39 H 2.672164 14.060653 13.148282 9.052558 9.897722 40 H 2.673248 13.250252 11.202923 8.612467 7.985654 41 H 4.602988 10.766416 8.885859 6.258035 6.131398 42 H 11.045237 5.193493 2.568674 4.792613 6.215879 43 H 11.294539 4.798118 3.534784 4.763697 7.283349 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605902 2.255507 0.000000 39 H 8.319486 4.703006 2.462461 0.000000 40 H 6.540992 6.331139 4.957396 4.298185 0.000000 41 H 4.124325 4.781611 4.293615 4.957497 2.485961 42 H 2.492206 7.489580 8.827443 10.680030 8.921702 43 H 3.227051 6.963876 8.499328 10.550173 9.473389 41 42 43 41 H 0.000000 42 H 6.571572 0.000000 43 H 7.097922 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256897 0.0636732 0.0617327 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7054452168 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000026 -0.000013 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1268 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1762. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3293 2688. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001516 -0.000000455 -0.000000171 2 9 -0.000000730 -0.000002013 0.000000400 3 9 -0.000001821 0.000001336 -0.000000048 4 8 0.000001054 0.000000701 -0.000000179 5 1 0.000001112 0.000000954 -0.000000295 6 7 -0.000000535 0.000002616 -0.000000275 7 7 0.000000563 0.000001783 -0.000000227 8 7 -0.000000039 0.000002383 -0.000000450 9 7 0.000000164 -0.000000272 0.000000253 10 7 -0.000000223 -0.000002244 0.000000480 11 6 0.000000296 0.000002022 -0.000000500 12 6 -0.000000833 0.000002392 -0.000000336 13 6 -0.000000010 0.000001963 -0.000000369 14 6 0.000000235 0.000001265 -0.000000253 15 6 -0.000000546 0.000000210 -0.000000127 16 6 -0.000000214 -0.000000541 0.000000114 17 6 -0.000000751 -0.000001339 0.000000321 18 6 -0.000001718 -0.000000952 0.000000367 19 6 -0.000001860 -0.000000221 0.000000252 20 6 -0.000001571 0.000000513 0.000000042 21 6 -0.000000158 0.000000641 -0.000000053 22 6 0.000000589 -0.000000003 -0.000000132 23 6 0.000001631 -0.000000756 0.000000029 24 6 0.000000797 -0.000000721 0.000000174 25 6 0.000000629 -0.000001085 0.000000111 26 6 0.000001405 -0.000001477 -0.000000083 27 6 0.000001054 -0.000002054 0.000000184 28 6 0.000000193 -0.000001738 0.000000239 29 6 -0.000000377 -0.000001077 0.000000057 30 6 -0.000000304 -0.000001102 0.000000074 31 6 -0.000000091 -0.000001906 0.000000533 32 1 0.000000627 0.000001852 -0.000000394 33 1 -0.000001394 0.000002770 -0.000000376 34 1 0.000000506 -0.000000742 0.000000056 35 1 -0.000002258 -0.000001566 0.000000572 36 1 -0.000000582 0.000001054 -0.000000124 37 1 0.000002155 -0.000001342 0.000000005 38 1 0.000001953 -0.000001659 0.000000121 39 1 0.000001548 -0.000002248 0.000000279 40 1 -0.000001150 -0.000001020 0.000000327 41 1 -0.000000788 -0.000000529 0.000000206 42 1 -0.000000650 0.000002196 -0.000000325 43 1 0.000000578 0.000002412 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002770 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 0.000000287 RMS 0.000000063 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= 1.18D-11 DEPred=-1.68D-11 R=-7.04D-01 Trust test=-7.04D-01 RLast= 8.14D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-5.20508784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441031D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 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2.04095 -0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 -0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61855 R40 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 -0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 -0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 -0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A7 2.27655 0.00000 0.00000 0.00000 0.00000 2.27656 A8 1.95004 0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 -0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 0.00000 0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A12 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 -0.00000 0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 -0.00000 0.00000 -0.00000 -0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90266 A18 1.95982 -0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 -0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97809 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A23 2.00006 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A24 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A25 2.10540 -0.00000 0.00000 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-0.00000 -0.00597 D96 3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13687 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14054 0.00000 0.00000 0.00000 0.00000 -3.14053 D99 3.12777 0.00000 0.00000 -0.00001 -0.00001 3.12776 D100 -0.00892 -0.00000 0.00000 -0.00000 -0.00000 -0.00893 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13537 D104 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.486461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584603 5.330266 7.265200 2 9 0 -1.125415 7.963696 3.821211 3 9 0 3.877724 9.621050 3.833792 4 8 0 3.100376 5.639143 4.899510 5 1 0 3.273665 5.388917 3.970148 6 7 0 5.295567 7.402822 0.961024 7 7 0 4.412880 6.002086 2.487234 8 7 0 4.967169 7.072485 3.096494 9 7 0 2.037914 7.548858 8.475190 10 7 0 -0.336798 9.378606 15.477745 11 6 0 4.632039 6.248121 1.207810 12 6 0 5.484383 7.896132 2.171191 13 6 0 4.926704 7.188444 4.545417 14 6 0 3.519856 6.944317 5.056011 15 6 0 2.407641 8.020048 4.911253 16 6 0 1.048159 7.531992 4.566373 17 6 0 0.103986 8.391366 4.139981 18 6 0 0.340291 9.823179 4.264346 19 6 0 1.629405 10.191017 4.202199 20 6 0 2.656473 9.360467 4.347694 21 6 0 3.044768 7.597283 6.287410 22 6 0 2.261837 6.935267 7.351261 23 6 0 0.958148 5.544119 8.847027 24 6 0 1.299521 6.773129 9.341381 25 6 0 0.947518 7.316333 10.666803 26 6 0 0.338447 6.517492 11.643119 27 6 0 0.004425 7.043545 12.880774 28 6 0 0.282822 8.386616 13.160064 29 6 0 0.896300 9.193165 12.195947 30 6 0 1.224916 8.657243 10.959764 31 6 0 -0.060409 8.936572 14.444092 32 1 0 4.301042 5.570782 0.434178 33 1 0 5.970552 8.826973 2.424557 34 1 0 0.817713 6.479363 4.673685 35 1 0 -0.478017 10.458596 4.597207 36 1 0 3.667896 8.390605 6.688350 37 1 0 0.377260 4.763396 9.315526 38 1 0 0.129777 5.472104 11.442471 39 1 0 -0.465986 6.422460 13.634642 40 1 0 1.110196 10.232260 12.419954 41 1 0 1.700082 9.271601 10.204289 42 1 0 5.298543 8.173767 4.816168 43 1 0 5.571027 6.420317 4.982508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112750 0.000000 3 F 5.953469 5.270520 0.000000 4 O 2.826564 4.942022 4.194712 0.000000 5 H 3.703207 5.099370 4.277199 0.977934 0.000000 6 N 7.603248 7.051543 3.896615 4.841601 4.147135 7 N 5.592804 6.024959 3.898270 2.770103 1.967949 8 N 5.644041 6.199924 2.868044 2.964836 2.542760 9 N 2.567434 5.642540 5.405687 4.190623 5.146633 10 N 9.355572 11.768546 12.385582 11.734428 12.703458 11 C 6.842610 6.551439 4.340671 4.042957 3.195923 12 C 6.909478 6.812971 2.884603 4.268631 3.796004 13 C 4.692514 6.144399 2.743053 2.420989 2.510332 14 C 3.351252 4.913493 2.964251 1.379832 1.912846 15 C 3.667886 3.697818 2.425958 2.479662 2.925496 16 C 3.524065 2.337960 3.592670 2.811663 3.146607 17 C 4.618393 1.340129 3.980825 4.138836 4.369257 18 C 5.544340 2.408805 3.569267 5.052490 5.324840 19 C 5.745510 3.563025 2.348516 4.834207 5.081103 20 C 5.089526 4.065813 1.350353 3.788113 4.036914 21 C 2.868366 4.858685 3.287809 2.400765 3.209202 22 C 1.744156 4.999239 4.711381 2.897269 3.853170 23 C 1.714746 5.954361 7.090686 4.492334 5.400894 24 C 2.544337 6.145733 6.715007 4.925365 5.887566 25 C 3.990143 7.181800 7.783822 6.380395 7.346501 26 C 4.704103 8.088055 9.118341 7.340028 8.292386 27 C 6.080046 9.175996 10.173194 8.675128 9.634572 28 C 6.766486 9.453897 10.071073 9.150081 10.118592 29 C 6.301429 8.702592 8.888060 8.409935 9.369521 30 C 4.984772 7.547449 7.664580 7.025166 7.983361 31 C 8.200487 10.720369 11.338248 10.581240 11.550126 32 H 7.355254 6.829676 5.304832 4.624442 3.686687 33 H 7.409139 7.283450 2.645076 4.952329 4.634898 34 H 2.936749 2.589538 4.465343 2.442849 2.777721 35 H 6.137781 2.691806 4.500752 6.010275 6.337978 36 H 3.746805 5.601658 3.115530 3.330552 4.068682 37 H 2.445987 6.533563 8.117848 5.261510 6.111751 38 H 4.425633 8.115857 9.442079 7.187677 8.107192 39 H 6.779940 9.955585 11.187291 9.467579 10.414204 40 H 7.129243 9.169663 9.041846 9.034081 9.976863 41 H 4.917896 7.101952 6.741474 6.579989 7.511052 42 H 5.279830 6.503945 2.253534 3.356070 3.545599 43 H 4.721279 6.969431 3.798883 2.592536 2.714135 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624846 6.143112 0.000000 10 N 15.695937 14.237757 13.665490 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825357 15.431148 12 C 1.320421 2.198957 1.342420 7.192993 14.599598 13 C 3.609695 2.430552 1.454119 4.890615 12.329519 14 C 4.486902 2.878178 2.439436 3.775236 11.375943 15 C 4.932078 3.737516 3.277561 3.613913 11.001290 16 C 5.572765 4.240847 4.210740 4.032214 11.152853 17 C 6.167292 5.196807 5.145761 4.821196 11.389198 18 C 6.428439 5.860449 5.508012 5.077959 11.242616 19 C 5.632051 5.313755 4.699840 5.040470 11.474489 20 C 4.718763 4.221967 3.484204 4.549810 11.525539 21 C 5.785698 4.342548 3.762045 2.408834 9.953410 22 C 7.089235 5.399683 5.043877 1.299943 8.874827 23 C 9.190050 7.252026 7.174732 2.307193 7.768307 24 C 9.305658 7.567486 7.248439 1.377413 6.864475 25 C 10.635561 8.980052 8.574767 2.458903 5.389583 26 C 11.809488 10.034784 9.735393 3.740011 4.831800 27 C 13.046291 11.337760 10.970953 4.878483 3.509017 28 C 13.225432 11.689853 11.177901 5.072498 2.596077 29 C 12.197638 10.807795 10.191628 4.225051 3.510715 30 C 10.868237 9.433808 8.851379 2.839470 4.834405 31 C 14.588762 13.099160 12.550670 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584428 16.196234 33 H 2.150754 3.226493 2.129907 7.328668 14.507677 34 H 5.889635 4.234807 4.478539 4.133297 11.245720 35 H 7.476220 6.945023 6.585434 5.462164 10.934918 36 H 6.035503 4.889725 4.040666 2.560893 9.709129 37 H 10.047587 8.027836 8.066939 3.350035 7.731946 38 H 11.843724 9.940932 9.778390 4.093733 5.635768 39 H 13.956260 12.175581 11.874101 5.844505 3.486046 40 H 12.523184 11.289864 10.572952 4.860296 3.488926 41 H 10.092462 8.809196 8.125928 2.464093 5.654173 42 H 3.931476 3.305228 2.068794 4.940713 12.119320 43 H 4.148919 2.782555 2.084949 5.094636 12.401769 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065746 3.617665 1.516418 0.000000 15 C 4.669386 4.121849 2.677887 1.554083 0.000000 16 C 5.076660 5.054660 3.893787 2.587353 1.485037 17 C 5.804687 5.750657 4.986983 3.821155 2.457552 18 C 6.367304 5.878477 5.296793 4.361676 2.818459 19 C 5.790390 4.924668 4.472743 3.852773 2.412782 20 C 4.842358 3.857268 3.148131 2.661752 1.475209 21 C 5.490174 4.794193 2.596800 1.472554 1.574315 22 C 6.620576 6.175856 3.877934 2.617416 2.674256 23 C 8.505924 8.401521 6.079234 4.784842 4.870480 24 C 8.805470 8.377698 6.027454 4.829450 4.733790 25 C 10.207318 9.648562 7.302167 6.183552 5.979426 26 C 11.287302 10.867324 8.478186 7.327587 7.201198 27 C 12.581956 12.060349 9.681322 8.578755 8.381067 28 C 12.897490 12.167668 9.859685 8.845015 8.525967 29 C 11.973646 11.100835 8.876579 7.932152 7.531740 30 C 10.607213 9.795987 7.550128 6.561643 6.195913 31 C 14.298462 13.507455 11.221007 10.243214 9.889707 32 H 1.080210 3.134447 4.462126 4.884485 5.443167 33 H 3.150011 1.080287 2.876186 4.058922 4.419176 34 H 5.158958 5.481562 4.171697 2.768381 2.226661 35 H 7.438333 6.928347 6.317245 5.342626 3.791064 36 H 5.962897 4.893757 2.760788 2.185909 2.209894 37 H 9.275916 9.324069 7.023691 5.725015 5.841733 38 H 11.208071 10.977447 8.574712 7.378816 7.371397 39 H 13.433035 12.999589 10.596313 9.473763 9.322421 40 H 12.409228 11.385436 9.264928 8.416929 7.934598 41 H 9.933501 8.985739 6.839112 5.935705 5.484820 42 H 4.143983 2.665994 1.087397 2.175499 2.896546 43 H 3.893545 3.176324 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726958 4.044947 3.616464 2.649923 22 C 3.095916 4.133868 4.643428 4.573453 3.880561 23 C 4.720565 5.567108 6.300244 6.604444 6.139448 24 C 4.841462 5.576967 5.999935 6.180774 5.785547 25 C 6.105070 6.668332 6.902497 7.107734 6.857854 26 C 7.184235 7.737148 8.085411 8.398133 8.165720 27 C 8.393880 8.844660 9.059913 9.373623 9.231195 28 C 8.669928 9.021857 9.011150 9.236476 9.178261 29 C 7.809798 8.134447 7.975986 8.089076 8.044953 30 C 6.494064 6.916401 6.853509 6.941235 6.801717 31 C 10.038481 10.319834 10.226136 10.455882 10.464148 32 H 5.612721 6.269286 6.959929 6.533162 5.690512 33 H 5.522165 6.127725 6.006420 4.885303 3.868615 34 H 1.082889 2.109503 3.402440 3.828514 3.433376 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478941 4.381283 4.359016 3.684817 2.728055 37 H 5.538021 6.326382 7.149629 7.561286 7.141935 38 H 7.236524 7.864421 8.396526 8.771463 8.475814 39 H 9.260518 9.713395 10.000872 10.371290 10.228835 40 H 8.305061 8.541622 8.202076 8.234244 8.265131 41 H 5.936104 6.332311 6.118512 6.072511 5.934837 42 H 4.305814 5.242899 5.254457 4.231882 2.933983 43 H 4.676038 5.872258 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612735 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097027 4.721653 3.024833 2.507391 1.400823 27 C 7.281674 5.973538 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209429 4.268414 2.793506 29 C 6.486414 5.516681 4.953243 3.764001 2.421446 30 C 5.125063 4.130581 3.771785 2.484877 1.400292 31 C 8.829908 7.726985 6.623695 5.706799 4.231903 32 H 6.320226 7.339361 9.052717 9.475918 10.908698 33 H 4.999398 6.450235 8.783476 8.595304 9.769725 34 H 2.968775 3.076159 4.279157 4.701683 6.052671 35 H 4.842924 5.244565 6.653993 6.264942 6.981831 36 H 1.085542 2.129428 4.483872 3.906917 4.937875 37 H 4.931126 3.482383 1.080023 2.211393 2.944253 38 H 6.291917 4.839889 2.725383 2.734145 2.161374 39 H 8.227237 6.869124 5.071577 4.655328 3.406622 40 H 6.949372 6.155331 5.896405 4.634549 3.406264 41 H 4.466930 3.730120 4.035684 2.673466 2.145541 42 H 2.752523 4.145137 6.480887 6.199315 7.341426 43 H 3.077337 4.102061 6.081191 6.113102 7.381795 26 27 28 29 30 26 C 0.000000 27 C 1.385675 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926390 13.249442 13.639032 12.769226 11.391960 33 H 11.046999 12.169954 12.157109 11.016451 9.767273 34 H 6.985997 8.266562 8.714491 7.997206 6.665115 35 H 8.114419 8.972893 8.842765 7.825018 6.828395 36 H 6.256478 7.319953 7.303549 6.217674 4.927902 37 H 2.914798 4.248421 5.283665 5.309338 4.310926 38 H 1.084729 2.133976 3.386433 3.873186 3.402564 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083495 42 H 8.599596 9.713031 9.737728 8.653325 7.387283 43 H 8.470719 9.682876 9.934982 9.031913 7.721406 31 32 33 34 35 31 C 0.000000 32 H 15.054185 0.000000 33 H 13.448186 4.165531 0.000000 34 H 10.112854 5.561701 6.092749 0.000000 35 H 9.972567 8.003808 6.997617 4.185578 0.000000 36 H 8.622637 6.889626 4.865447 3.979355 5.083116 37 H 6.626397 9.743012 9.761302 4.968423 7.445088 38 H 4.587857 11.772498 11.255779 6.877811 8.490710 39 H 2.672165 14.060660 13.148259 9.052617 9.897766 40 H 2.673248 13.250272 11.202940 8.612460 7.985551 41 H 4.602989 10.766435 8.885878 6.258014 6.131267 42 H 11.045232 5.193494 2.568672 4.792613 6.215869 43 H 11.294520 4.798112 3.534787 4.763701 7.283343 36 37 38 39 40 36 H 0.000000 37 H 5.557606 0.000000 38 H 6.605876 2.255529 0.000000 39 H 8.319468 4.703012 2.462463 0.000000 40 H 6.541010 6.331125 4.957396 4.298186 0.000000 41 H 4.124351 4.781596 4.293615 4.957498 2.485962 42 H 2.492206 7.489584 8.827401 10.679998 8.921727 43 H 3.227048 6.963882 8.499261 10.550117 9.473412 41 42 43 41 H 0.000000 42 H 6.571605 0.000000 43 H 7.097959 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256889 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7048808686 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000084 0.000055 -0.000036 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 3321 2664. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2687 1700. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001520 -0.000000297 -0.000000084 2 9 -0.000000545 -0.000001917 0.000000379 3 9 -0.000001652 0.000001354 -0.000000123 4 8 0.000001092 0.000000849 -0.000000231 5 1 0.000001201 0.000000964 -0.000000310 6 7 -0.000000235 0.000002163 -0.000000153 7 7 0.000000381 0.000001751 -0.000000273 8 7 0.000000163 0.000001855 -0.000000347 9 7 0.000000111 -0.000000087 -0.000000014 10 7 -0.000000196 -0.000002199 0.000000485 11 6 0.000000145 0.000002352 -0.000000552 12 6 -0.000001165 0.000003011 -0.000000607 13 6 0.000000158 0.000002050 -0.000000381 14 6 0.000000156 0.000000535 -0.000000146 15 6 -0.000000644 0.000000770 0.000000130 16 6 0.000000093 -0.000000737 0.000000198 17 6 -0.000001033 -0.000001293 0.000000327 18 6 -0.000001956 -0.000000807 0.000000308 19 6 -0.000001962 -0.000000410 0.000000349 20 6 -0.000001496 0.000000468 0.000000051 21 6 0.000000036 0.000000753 -0.000000431 22 6 0.000000476 -0.000000065 -0.000000049 23 6 0.000001569 -0.000001128 0.000000208 24 6 0.000000830 -0.000000715 -0.000000052 25 6 0.000000601 -0.000001161 0.000000049 26 6 0.000001195 -0.000001578 0.000000321 27 6 0.000001037 -0.000002127 0.000000057 28 6 0.000000199 -0.000001428 0.000000471 29 6 -0.000000408 -0.000001253 0.000000106 30 6 -0.000000194 -0.000000694 0.000000276 31 6 -0.000000034 -0.000002182 0.000000123 32 1 0.000000572 0.000001859 -0.000000287 33 1 -0.000001300 0.000002842 -0.000000353 34 1 0.000000420 -0.000000699 0.000000109 35 1 -0.000002229 -0.000001649 0.000000429 36 1 -0.000000562 0.000000924 -0.000000082 37 1 0.000002244 -0.000001354 -0.000000020 38 1 0.000001920 -0.000001604 0.000000101 39 1 0.000001562 -0.000002198 0.000000233 40 1 -0.000001134 -0.000001084 0.000000312 41 1 -0.000000769 -0.000000565 0.000000230 42 1 -0.000000633 0.000002249 -0.000000334 43 1 0.000000466 0.000002483 -0.000000421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003011 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 0.000000269 RMS 0.000000069 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= -7.73D-12 DEPred=-3.49D-11 R= 2.22D-01 Trust test= 2.22D-01 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-5.42387200D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57338 0.42662 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001943 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 -0.00000 0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 0.00000 -0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 0.00000 2.74789 R13 2.45654 0.00000 -0.00000 0.00000 -0.00000 2.45654 R14 2.60293 0.00000 0.00000 -0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 -0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 0.00000 0.00000 0.00000 0.00000 2.86561 R19 2.05488 0.00000 -0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 0.00000 0.00000 2.93679 R22 2.78272 -0.00000 -0.00000 0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 -0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 -0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 -0.00000 -0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 -0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 0.00000 -0.00000 0.00000 -0.00000 2.75239 R29 2.53602 0.00000 0.00000 -0.00000 0.00000 2.53602 R30 2.05640 -0.00000 -0.00000 0.00000 -0.00000 2.05640 R31 2.51117 -0.00000 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0.00000 -0.00131 D109 0.00089 -0.00000 -0.00000 0.00000 -0.00000 0.00089 D110 3.14121 0.00000 -0.00000 0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.717574D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584623 5.330260 7.265209 2 9 0 -1.125415 7.963678 3.821210 3 9 0 3.877719 9.621051 3.833790 4 8 0 3.100382 5.639144 4.899512 5 1 0 3.273671 5.388919 3.970150 6 7 0 5.295559 7.402827 0.961021 7 7 0 4.412874 6.002093 2.487233 8 7 0 4.967168 7.072491 3.096493 9 7 0 2.037914 7.548860 8.475191 10 7 0 -0.336803 9.378610 15.477743 11 6 0 4.632030 6.248129 1.207809 12 6 0 5.484379 7.896138 2.171188 13 6 0 4.926705 7.188450 4.545416 14 6 0 3.519859 6.944319 5.056013 15 6 0 2.407640 8.020048 4.911257 16 6 0 1.048160 7.531986 4.566379 17 6 0 0.103985 8.391354 4.139979 18 6 0 0.340284 9.823169 4.264335 19 6 0 1.629397 10.191011 4.202191 20 6 0 2.656468 9.360466 4.347692 21 6 0 3.044771 7.597285 6.287411 22 6 0 2.261843 6.935267 7.351264 23 6 0 0.958166 5.544112 8.847035 24 6 0 1.299527 6.773128 9.341384 25 6 0 0.947519 7.316332 10.666805 26 6 0 0.338416 6.517501 11.643108 27 6 0 0.004392 7.043555 12.880763 28 6 0 0.282820 8.386618 13.160064 29 6 0 0.896328 9.193157 12.195958 30 6 0 1.224946 8.657235 10.959776 31 6 0 -0.060413 8.936575 14.444090 32 1 0 4.301028 5.570791 0.434178 33 1 0 5.970551 8.826978 2.424553 34 1 0 0.817717 6.479357 4.673698 35 1 0 -0.478028 10.458585 4.597189 36 1 0 3.667899 8.390608 6.688351 37 1 0 0.377289 4.763384 9.315537 38 1 0 0.129719 5.472121 11.442451 39 1 0 -0.466045 6.422477 13.634620 40 1 0 1.110247 10.232246 12.419974 41 1 0 1.700136 9.271585 10.204310 42 1 0 5.298542 8.173774 4.816166 43 1 0 5.571031 6.420325 4.982506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112761 0.000000 3 F 5.953470 5.270521 0.000000 4 O 2.826563 4.942019 4.194710 0.000000 5 H 3.703206 5.099364 4.277196 0.977934 0.000000 6 N 7.603247 7.051535 3.896612 4.841600 4.147133 7 N 5.592800 6.024943 3.898263 2.770100 1.967945 8 N 5.644038 6.199918 2.868041 2.964835 2.542759 9 N 2.567434 5.642540 5.405687 4.190624 5.146633 10 N 9.355573 11.768547 12.385581 11.734429 12.703458 11 C 6.842607 6.551423 4.340664 4.042954 3.195920 12 C 6.909477 6.812966 2.884602 4.268631 3.796003 13 C 4.692511 6.144396 2.743051 2.420989 2.510332 14 C 3.351250 4.913492 2.964251 1.379832 1.912845 15 C 3.667889 3.697818 2.425958 2.479664 2.925497 16 C 3.524071 2.337960 3.592671 2.811662 3.146605 17 C 4.618403 1.340128 3.980826 4.138834 4.369252 18 C 5.544354 2.408805 3.569267 5.052490 5.324836 19 C 5.745519 3.563025 2.348516 4.834206 5.081099 20 C 5.089530 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858687 3.287809 2.400765 3.209202 22 C 1.744156 4.999242 4.711381 2.897269 3.853170 23 C 1.714746 5.954370 7.090687 4.492333 5.400894 24 C 2.544337 6.145736 6.715008 4.925365 5.887566 25 C 3.990143 7.181802 7.783822 6.380395 7.346502 26 C 4.704102 8.088035 9.118340 7.340031 8.292389 27 C 6.080046 9.175978 10.173193 8.675130 9.634575 28 C 6.766486 9.453898 10.071072 9.150081 10.118592 29 C 6.301430 8.702613 8.888061 8.409934 9.369520 30 C 4.984773 7.547473 7.664582 7.025164 7.983360 31 C 8.200488 10.720370 11.338248 10.581241 11.550126 32 H 7.355249 6.829654 5.304824 4.624438 3.686683 33 H 7.409140 7.283451 2.645080 4.952330 4.634898 34 H 2.936750 2.589537 4.465344 2.442849 2.777723 35 H 6.137799 2.691805 4.500753 6.010277 6.337975 36 H 3.746803 5.601662 3.115530 3.330551 4.068681 37 H 2.445986 6.533577 8.117850 5.261508 6.111750 38 H 4.425633 8.115820 9.442078 7.187683 8.107197 39 H 6.779940 9.955556 11.187289 9.467583 10.414207 40 H 7.129244 9.169696 9.041848 9.034079 9.976861 41 H 4.917897 7.101995 6.741478 6.579985 7.511050 42 H 5.279828 6.503944 2.253532 3.356069 3.545598 43 H 4.721274 6.969428 3.798880 2.592535 2.714135 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624843 6.143113 0.000000 10 N 15.695937 14.237754 13.665491 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192995 14.599599 13 C 3.609695 2.430551 1.454119 4.890617 12.329521 14 C 4.486902 2.878175 2.439436 3.775236 11.375943 15 C 4.932078 3.737511 3.277562 3.613909 11.001286 16 C 5.572763 4.240839 4.210739 4.032209 11.152848 17 C 6.167285 5.196793 5.145756 4.821196 11.389199 18 C 6.428428 5.860435 5.508006 5.077966 11.242624 19 C 5.632042 5.313742 4.699835 5.040474 11.474494 20 C 4.718759 4.221958 3.484201 4.549810 11.525539 21 C 5.785697 4.342544 3.762044 2.408835 9.953410 22 C 7.089235 5.399679 5.043876 1.299943 8.874827 23 C 9.190049 7.252022 7.174731 2.307193 7.768308 24 C 9.305658 7.567483 7.248439 1.377413 6.864475 25 C 10.635561 8.980050 8.574768 2.458903 5.389583 26 C 11.809490 10.034784 9.735399 3.740013 4.831800 27 C 13.046293 11.337760 10.970958 4.878484 3.509017 28 C 13.225431 11.689851 11.177902 5.072498 2.596077 29 C 12.197636 10.807790 10.191625 4.225049 3.510715 30 C 10.868235 9.433803 8.851376 2.839468 4.834405 31 C 14.588762 13.099157 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196228 33 H 2.150754 3.226493 2.129907 7.328672 14.507680 34 H 5.889638 4.234804 4.478541 4.133287 11.245709 35 H 7.476207 6.945009 6.585429 5.462176 10.934933 36 H 6.035503 4.889722 4.040665 2.560895 9.709130 37 H 10.047586 8.027831 8.066937 3.350035 7.731948 38 H 11.843728 9.940936 9.778400 4.093738 5.635768 39 H 13.956263 12.175582 11.874108 5.844507 3.486047 40 H 12.523181 11.289857 10.572946 4.860293 3.488925 41 H 10.092458 8.809188 8.125920 2.464089 5.654173 42 H 3.931476 3.305228 2.068794 4.940716 12.119322 43 H 4.148919 2.782558 2.084950 5.094640 12.401772 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617666 1.516418 0.000000 15 C 4.669382 4.121850 2.677887 1.554084 0.000000 16 C 5.076653 5.054660 3.893786 2.587353 1.485037 17 C 5.804673 5.750654 4.986982 3.821155 2.457553 18 C 6.367287 5.878471 5.296792 4.361677 2.818460 19 C 5.790375 4.924663 4.472742 3.852774 2.412782 20 C 4.842350 3.857266 3.148130 2.661752 1.475209 21 C 5.490171 4.794194 2.596800 1.472554 1.574314 22 C 6.620573 6.175856 3.877934 2.617416 2.674256 23 C 8.505921 8.401521 6.079233 4.784841 4.870481 24 C 8.805467 8.377699 6.027456 4.829450 4.733789 25 C 10.207315 9.648563 7.302169 6.183552 5.979423 26 C 11.287301 10.867329 8.478196 7.327591 7.201192 27 C 12.581955 12.060354 9.681331 8.578757 8.381060 28 C 12.897487 12.167670 9.859687 8.845015 8.525964 29 C 11.973641 11.100833 8.876575 7.932150 7.531741 30 C 10.607209 9.795985 7.550123 6.561641 6.195915 31 C 14.298459 13.507456 11.221009 10.243214 9.889703 32 H 1.080210 3.134448 4.462126 4.884481 5.443162 33 H 3.150011 1.080287 2.876186 4.058925 4.419181 34 H 5.158957 5.481565 4.171697 2.768380 2.226661 35 H 7.438315 6.928341 6.317246 5.342629 3.791066 36 H 5.962894 4.893757 2.760787 2.185908 2.209894 37 H 9.275912 9.324068 7.023687 5.725013 5.841736 38 H 11.208073 10.977457 8.574727 7.378822 7.371388 39 H 13.433034 12.999596 10.596325 9.473767 9.322413 40 H 12.409223 11.385432 9.264919 8.416925 7.934601 41 H 9.933496 8.985734 6.839100 5.935700 5.484827 42 H 4.143983 2.665994 1.087397 2.175499 2.896547 43 H 3.893547 3.176325 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636792 3.726960 4.044953 3.616468 2.649924 22 C 3.095915 4.133871 4.643436 4.573458 3.880563 23 C 4.720568 5.567117 6.300258 6.604453 6.139452 24 C 4.841459 5.576969 5.999944 6.180781 5.785548 25 C 6.105066 6.668333 6.902506 7.107740 6.857855 26 C 7.184220 7.737133 8.085403 8.398128 8.165716 27 C 8.393866 8.844647 9.059906 9.373619 9.231191 28 C 8.669923 9.021858 9.011158 9.236482 9.178262 29 C 7.809803 8.134463 7.976011 8.089093 8.044959 30 C 6.494072 6.916421 6.853536 6.941254 6.801724 31 C 10.038476 10.319835 10.226145 10.455888 10.464148 32 H 5.612711 6.269267 6.959908 6.533144 5.690501 33 H 5.522169 6.127728 6.006421 4.885304 3.868619 34 H 1.082889 2.109503 3.402440 3.828514 3.433376 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381287 4.359025 3.684825 2.728058 37 H 5.538026 6.326394 7.149646 7.561298 7.141940 38 H 7.236501 7.864393 8.396506 8.771449 8.475806 39 H 9.260498 9.713373 10.000856 10.371280 10.228827 40 H 8.305072 8.541649 8.202112 8.234269 8.265141 41 H 5.936123 6.332347 6.118558 6.072544 5.934851 42 H 4.305814 5.242899 5.254459 4.231883 2.933983 43 H 4.676036 5.872256 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475032 0.000000 26 C 6.097031 4.721655 3.024831 2.507392 1.400824 27 C 7.281676 5.973539 4.407831 3.778585 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486412 5.516680 4.953246 3.764001 2.421446 30 C 5.125061 4.130580 3.771787 2.484877 1.400292 31 C 8.829909 7.726985 6.623695 5.706799 4.231903 32 H 6.320221 7.339356 9.052712 9.475913 10.908693 33 H 4.999401 6.450238 8.783478 8.595308 9.769729 34 H 2.968771 3.076152 4.279153 4.701674 6.052661 35 H 4.842933 5.244578 6.654013 6.264957 6.981846 36 H 1.085542 2.129428 4.483872 3.906918 4.937877 37 H 4.931126 3.482383 1.080023 2.211394 2.944255 38 H 6.291922 4.839892 2.725379 2.734145 2.161374 39 H 8.227240 6.869126 5.071576 4.655328 3.406622 40 H 6.949369 6.155329 5.896408 4.634549 3.406264 41 H 4.466926 3.730117 4.035688 2.673466 2.145541 42 H 2.752524 4.145137 6.480886 6.199317 7.341429 43 H 3.077337 4.102061 6.081189 6.113104 7.381798 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249437 13.639027 12.769220 11.391954 33 H 11.047008 12.169962 12.157113 11.016451 9.767272 34 H 6.985976 8.266543 8.714480 7.997205 6.665115 35 H 8.114413 8.972890 8.842781 7.825054 6.828434 36 H 6.256485 7.319959 7.303550 6.217670 4.927898 37 H 2.914795 4.248420 5.283667 5.309343 4.310930 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599606 9.713040 9.737731 8.653321 7.387277 43 H 8.470734 9.682889 9.934986 9.031907 7.721397 31 32 33 34 35 31 C 0.000000 32 H 15.054179 0.000000 33 H 13.448190 4.165531 0.000000 34 H 10.112843 5.561697 6.092756 0.000000 35 H 9.972582 8.003784 6.997618 4.185578 0.000000 36 H 8.622638 6.889622 4.865450 3.979352 5.083129 37 H 6.626399 9.743006 9.761303 4.968421 7.445112 38 H 4.587856 11.772494 11.255792 6.877782 8.490689 39 H 2.672164 14.060655 13.148270 9.052591 9.897752 40 H 2.673248 13.250266 11.202936 8.612465 7.985601 41 H 4.602988 10.766429 8.885873 6.258025 6.131328 42 H 11.045234 5.193493 2.568673 4.792613 6.215872 43 H 11.294524 4.798114 3.534786 4.763701 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605887 2.255518 0.000000 39 H 8.319476 4.703008 2.462462 0.000000 40 H 6.541003 6.331131 4.957396 4.298186 0.000000 41 H 4.124340 4.781603 4.293615 4.957497 2.485962 42 H 2.492206 7.489582 8.827418 10.680011 8.921716 43 H 3.227047 6.963876 8.499286 10.550136 9.473398 41 42 43 41 H 0.000000 42 H 6.571592 0.000000 43 H 7.097940 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049781706 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000032 -0.000021 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3225 1152. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1353. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1786 1278. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001542 -0.000000363 -0.000000065 2 9 -0.000000472 -0.000001960 0.000000443 3 9 -0.000001469 0.000001401 -0.000000155 4 8 0.000001086 0.000000820 -0.000000230 5 1 0.000001147 0.000000952 -0.000000290 6 7 -0.000000544 0.000002456 -0.000000347 7 7 0.000000525 0.000001760 -0.000000392 8 7 -0.000000055 0.000002120 -0.000000328 9 7 0.000000240 -0.000000121 0.000000073 10 7 -0.000000203 -0.000002266 0.000000410 11 6 0.000000232 0.000002092 -0.000000421 12 6 -0.000000787 0.000002627 -0.000000423 13 6 -0.000000029 0.000002002 -0.000000335 14 6 0.000000216 0.000000900 -0.000000244 15 6 -0.000000435 0.000000191 0.000000146 16 6 -0.000000320 -0.000000595 0.000000077 17 6 -0.000000924 -0.000001055 0.000000221 18 6 -0.000001660 -0.000000968 0.000000424 19 6 -0.000002346 -0.000000392 0.000000309 20 6 -0.000001698 0.000000703 0.000000050 21 6 -0.000000081 0.000000636 -0.000000204 22 6 0.000000443 -0.000000082 -0.000000132 23 6 0.000001580 -0.000000942 -0.000000027 24 6 0.000000801 -0.000000805 0.000000103 25 6 0.000000634 -0.000001074 0.000000088 26 6 0.000001284 -0.000001540 0.000000168 27 6 0.000001073 -0.000001996 0.000000196 28 6 0.000000216 -0.000001714 0.000000188 29 6 -0.000000446 -0.000001148 0.000000137 30 6 -0.000000279 -0.000000886 0.000000207 31 6 -0.000000085 -0.000001936 0.000000512 32 1 0.000000612 0.000001868 -0.000000352 33 1 -0.000001343 0.000002865 -0.000000346 34 1 0.000000479 -0.000000794 0.000000091 35 1 -0.000002132 -0.000001684 0.000000474 36 1 -0.000000519 0.000001058 -0.000000078 37 1 0.000002174 -0.000001355 0.000000001 38 1 0.000001979 -0.000001684 0.000000116 39 1 0.000001607 -0.000002223 0.000000260 40 1 -0.000001183 -0.000001059 0.000000305 41 1 -0.000000790 -0.000000509 0.000000150 42 1 -0.000000630 0.000002278 -0.000000318 43 1 0.000000560 0.000002421 -0.000000461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002865 RMS 0.000001094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000062 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= -2.96D-11 DEPred=-1.72D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-8.08874118D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35478 0.64522 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 0.00000 2.53248 R4 2.55180 0.00000 -0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 0.00000 -0.00000 2.49665 R11 2.53681 0.00000 -0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 2.45654 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0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.371777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584614 5.330261 7.265206 2 9 0 -1.125410 7.963691 3.821203 3 9 0 3.877729 9.621050 3.833799 4 8 0 3.100377 5.639143 4.899510 5 1 0 3.273665 5.388918 3.970148 6 7 0 5.295559 7.402826 0.961023 7 7 0 4.412871 6.002091 2.487232 8 7 0 4.967167 7.072487 3.096494 9 7 0 2.037913 7.548859 8.475191 10 7 0 -0.336802 9.378609 15.477744 11 6 0 4.632027 6.248128 1.207808 12 6 0 5.484380 7.896134 2.171190 13 6 0 4.926705 7.188443 4.545417 14 6 0 3.519858 6.944317 5.056013 15 6 0 2.407643 8.020049 4.911257 16 6 0 1.048161 7.531991 4.566376 17 6 0 0.103990 8.391363 4.139976 18 6 0 0.340293 9.823177 4.264335 19 6 0 1.629407 10.191016 4.202193 20 6 0 2.656476 9.360467 4.347695 21 6 0 3.044770 7.597282 6.287412 22 6 0 2.261840 6.935266 7.351263 23 6 0 0.958158 5.544114 8.847033 24 6 0 1.299524 6.773128 9.341383 25 6 0 0.947518 7.316332 10.666804 26 6 0 0.338441 6.517493 11.643118 27 6 0 0.004417 7.043547 12.880773 28 6 0 0.282820 8.386617 13.160064 29 6 0 0.896303 9.193164 12.195949 30 6 0 1.224920 8.657241 10.959766 31 6 0 -0.060413 8.936574 14.444091 32 1 0 4.301024 5.570792 0.434176 33 1 0 5.970553 8.826973 2.424557 34 1 0 0.817715 6.479363 4.673693 35 1 0 -0.478018 10.458595 4.597188 36 1 0 3.667900 8.390603 6.688352 37 1 0 0.377276 4.763388 9.315534 38 1 0 0.129766 5.472107 11.442469 39 1 0 -0.465999 6.422463 13.634639 40 1 0 1.110202 10.232258 12.419957 41 1 0 1.700091 9.271598 10.204293 42 1 0 5.298546 8.173765 4.816169 43 1 0 5.571027 6.420315 4.982505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112762 0.000000 3 F 5.953470 5.270522 0.000000 4 O 2.826564 4.942018 4.194711 0.000000 5 H 3.703207 5.099363 4.277198 0.977934 0.000000 6 N 7.603247 7.051528 3.896614 4.841600 4.147133 7 N 5.592801 6.024941 3.898267 2.770101 1.967946 8 N 5.644039 6.199915 2.868042 2.964835 2.542759 9 N 2.567434 5.642544 5.405684 4.190624 5.146633 10 N 9.355572 11.768553 12.385577 11.734429 12.703459 11 C 6.842608 6.551418 4.340668 4.042955 3.195921 12 C 6.909477 6.812961 2.884602 4.268631 3.796003 13 C 4.692512 6.144395 2.743051 2.420989 2.510331 14 C 3.351251 4.913491 2.964250 1.379832 1.912845 15 C 3.667889 3.697818 2.425958 2.479663 2.925496 16 C 3.524072 2.337960 3.592672 2.811662 3.146604 17 C 4.618404 1.340128 3.980827 4.138833 4.369251 18 C 5.544354 2.408805 3.569267 5.052489 5.324835 19 C 5.745519 3.563025 2.348516 4.834206 5.081099 20 C 5.089530 4.065813 1.350353 3.788113 4.036913 21 C 2.868366 4.858688 3.287806 2.400765 3.209202 22 C 1.744156 4.999244 4.711379 2.897269 3.853170 23 C 1.714746 5.954374 7.090685 4.492334 5.400895 24 C 2.544337 6.145741 6.715005 4.925366 5.887566 25 C 3.990143 7.181807 7.783818 6.380395 7.346502 26 C 4.704103 8.088059 9.118338 7.340030 8.292388 27 C 6.080046 9.176000 10.173190 8.675129 9.634574 28 C 6.766486 9.453904 10.071068 9.150082 10.118592 29 C 6.301429 8.702602 8.888056 8.409935 9.369521 30 C 4.984772 7.547460 7.664576 7.025166 7.983361 31 C 8.200487 10.720376 11.338244 10.581241 11.550126 32 H 7.355250 6.829649 5.304828 4.624439 3.686684 33 H 7.409139 7.283445 2.645077 4.952329 4.634897 34 H 2.936752 2.589537 4.465345 2.442849 2.777722 35 H 6.137799 2.691805 4.500753 6.010276 6.337974 36 H 3.746804 5.601662 3.115526 3.330551 4.068682 37 H 2.445987 6.533580 8.117848 5.261510 6.111751 38 H 4.425633 8.115858 9.442077 7.187679 8.107194 39 H 6.779940 9.955587 11.187287 9.467581 10.414206 40 H 7.129243 9.169674 9.041841 9.034081 9.976863 41 H 4.917896 7.101965 6.741470 6.579988 7.511052 42 H 5.279829 6.503945 2.253531 3.356069 3.545598 43 H 4.721275 6.969427 3.798880 2.592534 2.714133 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624844 6.143113 0.000000 10 N 15.695936 14.237755 13.665491 7.617284 0.000000 11 C 1.354439 1.321170 2.087827 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192993 14.599598 13 C 3.609695 2.430551 1.454119 4.890617 12.329522 14 C 4.486902 2.878176 2.439435 3.775236 11.375943 15 C 4.932076 3.737511 3.277561 3.613910 11.001287 16 C 5.572759 4.240838 4.210737 4.032211 11.152850 17 C 6.167279 5.196791 5.145754 4.821199 11.389203 18 C 6.428423 5.860434 5.508004 5.077967 11.242626 19 C 5.632038 5.313742 4.699834 5.040474 11.474495 20 C 4.718757 4.221959 3.484201 4.549809 11.525538 21 C 5.785696 4.342545 3.762044 2.408834 9.953410 22 C 7.089234 5.399680 5.043876 1.299943 8.874827 23 C 9.190049 7.252024 7.174732 2.307193 7.768308 24 C 9.305657 7.567484 7.248439 1.377413 6.864475 25 C 10.635560 8.980050 8.574768 2.458903 5.389583 26 C 11.809487 10.034783 9.735395 3.740011 4.831800 27 C 13.046291 11.337759 10.970954 4.878484 3.509017 28 C 13.225430 11.689852 11.177902 5.072498 2.596077 29 C 12.197636 10.807792 10.191628 4.225051 3.510715 30 C 10.868235 9.433805 8.851379 2.839469 4.834405 31 C 14.588761 13.099158 12.550671 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584424 16.196229 33 H 2.150754 3.226493 2.129907 7.328670 14.507678 34 H 5.889634 4.234802 4.478538 4.133290 11.245713 35 H 7.476203 6.945008 6.585427 5.462177 10.934935 36 H 6.035502 4.889722 4.040665 2.560895 9.709130 37 H 10.047586 8.027833 8.066938 3.350035 7.731947 38 H 11.843724 9.940932 9.778393 4.093735 5.635768 39 H 13.956260 12.175580 11.874103 5.844506 3.486047 40 H 12.523182 11.289861 10.572952 4.860295 3.488925 41 H 10.092460 8.809193 8.125927 2.464092 5.654173 42 H 3.931476 3.305228 2.068794 4.940716 12.119323 43 H 4.148919 2.782557 2.084950 5.094640 12.401774 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617665 1.516418 0.000000 15 C 4.669381 4.121848 2.677888 1.554084 0.000000 16 C 5.076650 5.054657 3.893786 2.587352 1.485036 17 C 5.804669 5.750649 4.986981 3.821155 2.457553 18 C 6.367284 5.878467 5.296792 4.361677 2.818459 19 C 5.790374 4.924660 4.472742 3.852774 2.412782 20 C 4.842350 3.857264 3.148130 2.661752 1.475209 21 C 5.490171 4.794193 2.596800 1.472554 1.574314 22 C 6.620573 6.175855 3.877935 2.617416 2.674256 23 C 8.505922 8.401521 6.079233 4.784841 4.870482 24 C 8.805467 8.377699 6.027456 4.829450 4.733789 25 C 10.207315 9.648562 7.302169 6.183552 5.979424 26 C 11.287300 10.867325 8.478190 7.327588 7.201196 27 C 12.581954 12.060351 9.681326 8.578755 8.381064 28 C 12.897487 12.167668 9.859687 8.845015 8.525964 29 C 11.973642 11.100834 8.876580 7.932152 7.531738 30 C 10.607209 9.795986 7.550129 6.561643 6.195911 31 C 14.298459 13.507455 11.221009 10.243215 9.889704 32 H 1.080210 3.134448 4.462126 4.884482 5.443161 33 H 3.150011 1.080287 2.876186 4.058924 4.419178 34 H 5.158954 5.481562 4.171696 2.768380 2.226661 35 H 7.438312 6.928337 6.317246 5.342629 3.791066 36 H 5.962894 4.893757 2.760788 2.185908 2.209893 37 H 9.275914 9.324068 7.023689 5.725014 5.841736 38 H 11.208071 10.977450 8.574716 7.378818 7.371395 39 H 13.433033 12.999591 10.596317 9.473764 9.322419 40 H 12.409224 11.385435 9.264928 8.416928 7.934596 41 H 9.933497 8.985738 6.839112 5.935704 5.484819 42 H 4.143983 2.665994 1.087397 2.175500 2.896548 43 H 3.893547 3.176325 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726961 4.044953 3.616469 2.649923 22 C 3.095916 4.133873 4.643437 4.573459 3.880562 23 C 4.720570 5.567119 6.300259 6.604454 6.139452 24 C 4.841462 5.576973 5.999946 6.180781 5.785548 25 C 6.105069 6.668337 6.902508 7.107741 6.857854 26 C 7.184232 7.737151 8.085419 8.398138 8.165720 27 C 8.393877 8.844663 9.059921 9.373628 9.231194 28 C 8.669926 9.021862 9.011160 9.236482 9.178261 29 C 7.809797 8.134454 7.975999 8.089084 8.044954 30 C 6.494064 6.916409 6.853523 6.941244 6.801717 31 C 10.038478 10.319839 10.226147 10.455888 10.464147 32 H 5.612708 6.269264 6.959905 6.533143 5.690501 33 H 5.522165 6.127722 6.006416 4.885300 3.868616 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478941 4.381287 4.359025 3.684824 2.728056 37 H 5.538028 6.326396 7.149646 7.561298 7.141940 38 H 7.236520 7.864422 8.396532 8.771466 8.475814 39 H 9.260514 9.713397 10.000878 10.371294 10.228833 40 H 8.305061 8.541631 8.202091 8.234253 8.265131 41 H 5.936106 6.332322 6.118529 6.072523 5.934839 42 H 4.305815 5.242900 5.254460 4.231884 2.933984 43 H 4.676036 5.872256 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097029 4.721654 3.024832 2.507392 1.400824 27 C 7.281675 5.973538 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209429 4.268414 2.793506 29 C 6.486413 5.516681 4.953244 3.764001 2.421446 30 C 5.125062 4.130581 3.771786 2.484877 1.400292 31 C 8.829909 7.726985 6.623695 5.706799 4.231903 32 H 6.320221 7.339356 9.052713 9.475914 10.908694 33 H 4.999399 6.450236 8.783477 8.595306 9.769727 34 H 2.968772 3.076155 4.279157 4.701677 6.052665 35 H 4.842933 5.244578 6.654014 6.264959 6.981849 36 H 1.085542 2.129428 4.483872 3.906918 4.937876 37 H 4.931126 3.482383 1.080023 2.211393 2.944254 38 H 6.291918 4.839890 2.725382 2.734145 2.161374 39 H 8.227238 6.869125 5.071577 4.655328 3.406622 40 H 6.949372 6.155330 5.896406 4.634549 3.406264 41 H 4.466929 3.730119 4.035685 2.673466 2.145541 42 H 2.752524 4.145138 6.480887 6.199317 7.341429 43 H 3.077338 4.102062 6.081189 6.113104 7.381799 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249438 13.639027 12.769220 11.391954 33 H 11.047002 12.169957 12.157111 11.016452 9.767274 34 H 6.985989 8.266554 8.714484 7.997201 6.665110 35 H 8.114433 8.972908 8.842783 7.825039 6.828417 36 H 6.256480 7.319955 7.303550 6.217674 4.927902 37 H 2.914797 4.248421 5.283666 5.309340 4.310927 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599600 9.713034 9.737731 8.653327 7.387284 43 H 8.470725 9.682882 9.934987 9.031916 7.721408 31 32 33 34 35 31 C 0.000000 32 H 15.054180 0.000000 33 H 13.448188 4.165531 0.000000 34 H 10.112847 5.561695 6.092752 0.000000 35 H 9.972585 8.003782 6.997612 4.185578 0.000000 36 H 8.622638 6.889623 4.865448 3.979353 5.083128 37 H 6.626398 9.743008 9.761303 4.968424 7.445112 38 H 4.587857 11.772495 11.255783 6.877803 8.490720 39 H 2.672164 14.060657 13.148263 9.052608 9.897779 40 H 2.673248 13.250266 11.202940 8.612455 7.985574 41 H 4.602988 10.766429 8.885879 6.258011 6.131293 42 H 11.045234 5.193494 2.568673 4.792614 6.215874 43 H 11.294525 4.798113 3.534788 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605879 2.255526 0.000000 39 H 8.319471 4.703011 2.462462 0.000000 40 H 6.541010 6.331127 4.957396 4.298186 0.000000 41 H 4.124350 4.781599 4.293615 4.957498 2.485962 42 H 2.492207 7.489583 8.827406 10.680002 8.921727 43 H 3.227049 6.963878 8.499268 10.550124 9.473414 41 42 43 41 H 0.000000 42 H 6.571605 0.000000 43 H 7.097960 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049361807 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000020 0.000016 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2852 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2541 896. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001548 -0.000000440 -0.000000108 2 9 -0.000000584 -0.000001950 0.000000418 3 9 -0.000001768 0.000001376 -0.000000064 4 8 0.000001096 0.000000774 -0.000000283 5 1 0.000001141 0.000000980 -0.000000228 6 7 -0.000000453 0.000002445 -0.000000325 7 7 0.000000488 0.000001781 -0.000000340 8 7 0.000000001 0.000002029 -0.000000372 9 7 0.000000155 -0.000000167 0.000000012 10 7 -0.000000205 -0.000002239 0.000000467 11 6 0.000000209 0.000002186 -0.000000376 12 6 -0.000000889 0.000002674 -0.000000491 13 6 0.000000078 0.000002053 -0.000000354 14 6 0.000000112 0.000000777 -0.000000188 15 6 -0.000000525 0.000000589 0.000000086 16 6 -0.000000113 -0.000000628 0.000000166 17 6 -0.000000921 -0.000001396 0.000000274 18 6 -0.000001866 -0.000000820 0.000000331 19 6 -0.000001883 -0.000000341 0.000000327 20 6 -0.000001536 0.000000463 -0.000000024 21 6 -0.000000049 0.000000720 -0.000000258 22 6 0.000000494 0.000000032 0.000000020 23 6 0.000001576 -0.000000980 0.000000047 24 6 0.000000885 -0.000000710 -0.000000006 25 6 0.000000613 -0.000001115 0.000000112 26 6 0.000001231 -0.000001554 0.000000172 27 6 0.000001047 -0.000001974 0.000000158 28 6 0.000000194 -0.000001589 0.000000370 29 6 -0.000000427 -0.000001204 0.000000191 30 6 -0.000000215 -0.000000840 0.000000213 31 6 -0.000000038 -0.000002068 0.000000228 32 1 0.000000610 0.000001851 -0.000000339 33 1 -0.000001326 0.000002839 -0.000000343 34 1 0.000000471 -0.000000717 0.000000091 35 1 -0.000002241 -0.000001620 0.000000484 36 1 -0.000000581 0.000000957 -0.000000095 37 1 0.000002194 -0.000001347 -0.000000007 38 1 0.000001930 -0.000001635 0.000000096 39 1 0.000001558 -0.000002212 0.000000229 40 1 -0.000001137 -0.000001087 0.000000306 41 1 -0.000000765 -0.000000555 0.000000195 42 1 -0.000000658 0.000002224 -0.000000327 43 1 0.000000548 0.000002440 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002839 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 0.000000126 RMS 0.000000033 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=-2.37D-11 R=-5.18D-01 Trust test=-5.18D-01 RLast= 5.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.20157713D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77643 0.22357 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 -0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 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-0.00000 -0.00131 D109 0.00089 -0.00000 -0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.905267D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584617 5.330260 7.265207 2 9 0 -1.125411 7.963689 3.821206 3 9 0 3.877727 9.621050 3.833797 4 8 0 3.100378 5.639143 4.899510 5 1 0 3.273666 5.388919 3.970148 6 7 0 5.295559 7.402827 0.961022 7 7 0 4.412870 6.002092 2.487232 8 7 0 4.967167 7.072488 3.096493 9 7 0 2.037914 7.548859 8.475191 10 7 0 -0.336804 9.378609 15.477743 11 6 0 4.632026 6.248129 1.207808 12 6 0 5.484380 7.896135 2.171189 13 6 0 4.926705 7.188444 4.545417 14 6 0 3.519858 6.944317 5.056013 15 6 0 2.407642 8.020049 4.911257 16 6 0 1.048161 7.531991 4.566378 17 6 0 0.103989 8.391362 4.139977 18 6 0 0.340292 9.823176 4.264335 19 6 0 1.629405 10.191015 4.202193 20 6 0 2.656475 9.360467 4.347694 21 6 0 3.044771 7.597283 6.287412 22 6 0 2.261841 6.935266 7.351264 23 6 0 0.958161 5.544113 8.847034 24 6 0 1.299525 6.773128 9.341383 25 6 0 0.947518 7.316332 10.666804 26 6 0 0.338436 6.517495 11.643116 27 6 0 0.004412 7.043549 12.880771 28 6 0 0.282819 8.386618 13.160064 29 6 0 0.896307 9.193163 12.195950 30 6 0 1.224925 8.657240 10.959768 31 6 0 -0.060414 8.936574 14.444091 32 1 0 4.301023 5.570793 0.434176 33 1 0 5.970554 8.826973 2.424556 34 1 0 0.817715 6.479362 4.673696 35 1 0 -0.478019 10.458593 4.597188 36 1 0 3.667901 8.390604 6.688352 37 1 0 0.377280 4.763387 9.315535 38 1 0 0.129757 5.472110 11.442465 39 1 0 -0.466008 6.422466 13.634635 40 1 0 1.110209 10.232256 12.419960 41 1 0 1.700099 9.271596 10.204296 42 1 0 5.298545 8.173767 4.816168 43 1 0 5.571028 6.420317 4.982505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112762 0.000000 3 F 5.953470 5.270522 0.000000 4 O 2.826563 4.942018 4.194711 0.000000 5 H 3.703207 5.099363 4.277197 0.977934 0.000000 6 N 7.603247 7.051530 3.896613 4.841600 4.147133 7 N 5.592801 6.024941 3.898265 2.770100 1.967945 8 N 5.644039 6.199916 2.868042 2.964835 2.542759 9 N 2.567434 5.642542 5.405685 4.190624 5.146633 10 N 9.355572 11.768549 12.385578 11.734429 12.703459 11 C 6.842607 6.551419 4.340666 4.042954 3.195921 12 C 6.909477 6.812963 2.884602 4.268631 3.796003 13 C 4.692511 6.144395 2.743051 2.420989 2.510331 14 C 3.351250 4.913491 2.964250 1.379832 1.912845 15 C 3.667889 3.697818 2.425958 2.479664 2.925496 16 C 3.524072 2.337960 3.592672 2.811662 3.146604 17 C 4.618404 1.340128 3.980826 4.138833 4.369251 18 C 5.544355 2.408805 3.569267 5.052490 5.324835 19 C 5.745519 3.563025 2.348516 4.834206 5.081098 20 C 5.089531 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858687 3.287807 2.400765 3.209202 22 C 1.744156 4.999244 4.711380 2.897270 3.853170 23 C 1.714746 5.954373 7.090686 4.492334 5.400894 24 C 2.544337 6.145739 6.715006 4.925366 5.887566 25 C 3.990143 7.181805 7.783819 6.380396 7.346502 26 C 4.704102 8.088053 9.118339 7.340030 8.292388 27 C 6.080046 9.175994 10.173191 8.675130 9.634574 28 C 6.766486 9.453901 10.071070 9.150082 10.118593 29 C 6.301429 8.702602 8.888058 8.409935 9.369521 30 C 4.984772 7.547460 7.664578 7.025166 7.983361 31 C 8.200487 10.720373 11.338245 10.581241 11.550126 32 H 7.355250 6.829650 5.304826 4.624438 3.686684 33 H 7.409140 7.283448 2.645079 4.952330 4.634898 34 H 2.936750 2.589537 4.465345 2.442848 2.777722 35 H 6.137800 2.691805 4.500753 6.010276 6.337974 36 H 3.746803 5.601663 3.115528 3.330551 4.068681 37 H 2.445987 6.533579 8.117849 5.261509 6.111751 38 H 4.425633 8.115849 9.442077 7.187680 8.107195 39 H 6.779940 9.955579 11.187288 9.467582 10.414206 40 H 7.129243 9.169676 9.041844 9.034081 9.976863 41 H 4.917896 7.101969 6.741472 6.579988 7.511052 42 H 5.279828 6.503945 2.253532 3.356070 3.545598 43 H 4.721274 6.969427 3.798880 2.592534 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624844 6.143113 0.000000 10 N 15.695936 14.237754 13.665491 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192994 14.599599 13 C 3.609695 2.430552 1.454119 4.890617 12.329522 14 C 4.486902 2.878175 2.439436 3.775236 11.375943 15 C 4.932077 3.737511 3.277561 3.613909 11.001286 16 C 5.572761 4.240838 4.210738 4.032210 11.152848 17 C 6.167281 5.196791 5.145754 4.821198 11.389201 18 C 6.428424 5.860433 5.508005 5.077967 11.242625 19 C 5.632039 5.313740 4.699833 5.040474 11.474494 20 C 4.718757 4.221958 3.484200 4.549809 11.525538 21 C 5.785696 4.342545 3.762044 2.408835 9.953410 22 C 7.089234 5.399680 5.043876 1.299943 8.874827 23 C 9.190050 7.252023 7.174731 2.307193 7.768308 24 C 9.305658 7.567484 7.248439 1.377413 6.864475 25 C 10.635561 8.980050 8.574768 2.458903 5.389583 26 C 11.809488 10.034783 9.735396 3.740012 4.831800 27 C 13.046291 11.337759 10.970955 4.878484 3.509017 28 C 13.225431 11.689851 11.177903 5.072498 2.596077 29 C 12.197636 10.807791 10.191628 4.225050 3.510715 30 C 10.868235 9.433805 8.851379 2.839469 4.834405 31 C 14.588762 13.099157 12.550672 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196228 33 H 2.150754 3.226493 2.129907 7.328671 14.507680 34 H 5.889636 4.234802 4.478540 4.133288 11.245710 35 H 7.476204 6.945007 6.585427 5.462177 10.934934 36 H 6.035502 4.889722 4.040665 2.560895 9.709130 37 H 10.047586 8.027833 8.066938 3.350035 7.731947 38 H 11.843725 9.940933 9.778394 4.093735 5.635768 39 H 13.956261 12.175581 11.874104 5.844506 3.486047 40 H 12.523182 11.289860 10.572951 4.860295 3.488925 41 H 10.092460 8.809192 8.125926 2.464091 5.654173 42 H 3.931476 3.305228 2.068794 4.940716 12.119323 43 H 4.148919 2.782558 2.084950 5.094641 12.401774 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617666 1.516418 0.000000 15 C 4.669381 4.121849 2.677888 1.554084 0.000000 16 C 5.076651 5.054658 3.893786 2.587352 1.485036 17 C 5.804669 5.750651 4.986981 3.821155 2.457553 18 C 6.367284 5.878468 5.296792 4.361677 2.818460 19 C 5.790373 4.924660 4.472742 3.852774 2.412782 20 C 4.842349 3.857265 3.148130 2.661752 1.475209 21 C 5.490170 4.794193 2.596800 1.472554 1.574314 22 C 6.620573 6.175856 3.877935 2.617416 2.674256 23 C 8.505921 8.401521 6.079233 4.784841 4.870481 24 C 8.805467 8.377699 6.027456 4.829450 4.733789 25 C 10.207315 9.648563 7.302169 6.183552 5.979423 26 C 11.287300 10.867326 8.478191 7.327589 7.201195 27 C 12.581954 12.060352 9.681327 8.578756 8.381063 28 C 12.897487 12.167669 9.859688 8.845016 8.525964 29 C 11.973642 11.100834 8.876580 7.932152 7.531738 30 C 10.607209 9.795986 7.550129 6.561643 6.195911 31 C 14.298459 13.507456 11.221010 10.243215 9.889703 32 H 1.080210 3.134448 4.462126 4.884481 5.443161 33 H 3.150011 1.080287 2.876186 4.058924 4.419180 34 H 5.158955 5.481564 4.171696 2.768380 2.226661 35 H 7.438311 6.928338 6.317246 5.342629 3.791066 36 H 5.962894 4.893757 2.760788 2.185908 2.209893 37 H 9.275913 9.324068 7.023688 5.725014 5.841736 38 H 11.208071 10.977451 8.574718 7.378818 7.371393 39 H 13.433033 12.999592 10.596319 9.473765 9.322417 40 H 12.409224 11.385435 9.264927 8.416928 7.934596 41 H 9.933497 8.985738 6.839110 5.935703 5.484820 42 H 4.143983 2.665994 1.087397 2.175500 2.896548 43 H 3.893547 3.176325 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726961 4.044954 3.616469 2.649924 22 C 3.095915 4.133872 4.643437 4.573459 3.880562 23 C 4.720569 5.567119 6.300259 6.604454 6.139452 24 C 4.841460 5.576972 5.999945 6.180781 5.785548 25 C 6.105067 6.668336 6.902507 7.107740 6.857855 26 C 7.184228 7.737146 8.085415 8.398136 8.165719 27 C 8.393874 8.844658 9.059918 9.373626 9.231194 28 C 8.669924 9.021860 9.011159 9.236482 9.178261 29 C 7.809797 8.134454 7.976001 8.089085 8.044955 30 C 6.494064 6.916410 6.853525 6.941246 6.801719 31 C 10.038476 10.319837 10.226146 10.455888 10.464148 32 H 5.612709 6.269264 6.959904 6.533141 5.690500 33 H 5.522168 6.127725 6.006418 4.885302 3.868617 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381288 4.359026 3.684825 2.728057 37 H 5.538027 6.326396 7.149647 7.561298 7.141940 38 H 7.236515 7.864415 8.396526 8.771462 8.475812 39 H 9.260510 9.713391 10.000874 10.371291 10.228832 40 H 8.305061 8.541633 8.202094 8.234256 8.265133 41 H 5.936108 6.332325 6.118534 6.072527 5.934841 42 H 4.305815 5.242899 5.254460 4.231884 2.933984 43 H 4.676036 5.872256 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097029 4.721654 3.024832 2.507392 1.400824 27 C 7.281675 5.973538 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209429 4.268414 2.793506 29 C 6.486413 5.516681 4.953244 3.764001 2.421446 30 C 5.125062 4.130581 3.771786 2.484877 1.400292 31 C 8.829909 7.726985 6.623695 5.706799 4.231903 32 H 6.320221 7.339356 9.052713 9.475914 10.908693 33 H 4.999400 6.450237 8.783477 8.595307 9.769728 34 H 2.968771 3.076153 4.279155 4.701675 6.052662 35 H 4.842934 5.244579 6.654015 6.264959 6.981848 36 H 1.085542 2.129428 4.483872 3.906918 4.937876 37 H 4.931126 3.482383 1.080023 2.211394 2.944254 38 H 6.291919 4.839890 2.725381 2.734145 2.161374 39 H 8.227239 6.869125 5.071577 4.655328 3.406622 40 H 6.949372 6.155330 5.896407 4.634549 3.406265 41 H 4.466929 3.730119 4.035686 2.673466 2.145541 42 H 2.752524 4.145138 6.480887 6.199317 7.341429 43 H 3.077338 4.102062 6.081189 6.113104 7.381799 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249437 13.639027 12.769220 11.391954 33 H 11.047004 12.169958 12.157112 11.016453 9.767275 34 H 6.985985 8.266550 8.714481 7.997199 6.665109 35 H 8.114429 8.972904 8.842782 7.825041 6.828420 36 H 6.256481 7.319956 7.303550 6.217674 4.927902 37 H 2.914797 4.248420 5.283666 5.309340 4.310928 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872800 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599601 9.713035 9.737731 8.653326 7.387283 43 H 8.470727 9.682884 9.934987 9.031915 7.721406 31 32 33 34 35 31 C 0.000000 32 H 15.054179 0.000000 33 H 13.448190 4.165531 0.000000 34 H 10.112844 5.561696 6.092754 0.000000 35 H 9.972584 8.003781 6.997615 4.185578 0.000000 36 H 8.622638 6.889622 4.865449 3.979352 5.083129 37 H 6.626398 9.743007 9.761303 4.968422 7.445113 38 H 4.587857 11.772495 11.255786 6.877796 8.490714 39 H 2.672164 14.060656 13.148265 9.052603 9.897773 40 H 2.673248 13.250266 11.202941 8.612455 7.985578 41 H 4.602988 10.766429 8.885879 6.258012 6.131299 42 H 11.045235 5.193493 2.568673 4.792613 6.215873 43 H 11.294525 4.798114 3.534787 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605881 2.255524 0.000000 39 H 8.319472 4.703010 2.462462 0.000000 40 H 6.541009 6.331128 4.957396 4.298186 0.000000 41 H 4.124349 4.781600 4.293615 4.957498 2.485962 42 H 2.492207 7.489582 8.827408 10.680004 8.921726 43 H 3.227048 6.963877 8.499272 10.550127 9.473412 41 42 43 41 H 0.000000 42 H 6.571603 0.000000 43 H 7.097957 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049774905 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 2412 1998. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3293 2688. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 2 cycles NFock= 2 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 0.000001537 -0.000000494 -0.000000116 2 9 -0.000000636 -0.000001975 0.000000382 3 9 -0.000001862 0.000001350 -0.000000004 4 8 0.000001119 0.000000745 -0.000000300 5 1 0.000001130 0.000000959 -0.000000219 6 7 -0.000000542 0.000002497 -0.000000354 7 7 0.000000555 0.000001796 -0.000000374 8 7 -0.000000072 0.000002092 -0.000000335 9 7 0.000000177 -0.000000270 0.000000023 10 7 -0.000000209 -0.000002250 0.000000440 11 6 0.000000254 0.000002087 -0.000000363 12 6 -0.000000807 0.000002591 -0.000000444 13 6 0.000000040 0.000002049 -0.000000352 14 6 0.000000121 0.000000886 -0.000000204 15 6 -0.000000517 0.000000568 0.000000004 16 6 -0.000000109 -0.000000612 0.000000173 17 6 -0.000000907 -0.000001386 0.000000312 18 6 -0.000001888 -0.000000907 0.000000323 19 6 -0.000001845 -0.000000204 0.000000270 20 6 -0.000001425 0.000000419 0.000000013 21 6 -0.000000037 0.000000683 -0.000000202 22 6 0.000000465 0.000000137 0.000000060 23 6 0.000001568 -0.000000935 0.000000047 24 6 0.000000910 -0.000000655 -0.000000033 25 6 0.000000597 -0.000001101 0.000000135 26 6 0.000001318 -0.000001549 0.000000110 27 6 0.000001069 -0.000001995 0.000000185 28 6 0.000000194 -0.000001653 0.000000295 29 6 -0.000000444 -0.000001152 0.000000148 30 6 -0.000000274 -0.000000917 0.000000147 31 6 -0.000000055 -0.000001992 0.000000398 32 1 0.000000594 0.000001867 -0.000000367 33 1 -0.000001345 0.000002857 -0.000000341 34 1 0.000000469 -0.000000717 0.000000071 35 1 -0.000002245 -0.000001603 0.000000502 36 1 -0.000000582 0.000000971 -0.000000105 37 1 0.000002181 -0.000001357 0.000000001 38 1 0.000001969 -0.000001653 0.000000114 39 1 0.000001583 -0.000002225 0.000000262 40 1 -0.000001166 -0.000001066 0.000000310 41 1 -0.000000789 -0.000000545 0.000000182 42 1 -0.000000653 0.000002232 -0.000000321 43 1 0.000000555 0.000002424 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002857 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 0.000000203 RMS 0.000000048 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= 8.19D-12 DEPred=-1.91D-12 R=-4.30D+00 Trust test=-4.30D+00 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-4.55551800D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004749 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 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2.58512 R35 2.04095 -0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 -0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R39 2.61855 -0.00000 0.00000 0.00000 0.00000 2.61855 R40 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 -0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 -0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 -0.00000 0.00000 0.00000 0.00000 1.79382 A5 1.91075 -0.00000 0.00000 -0.00000 -0.00000 1.91075 A6 2.09585 -0.00000 0.00000 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3.13688 0.00000 0.00000 -0.00000 -0.00000 3.13687 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D99 3.12777 -0.00000 0.00000 -0.00001 -0.00001 3.12776 D100 -0.00893 -0.00000 0.00000 -0.00000 -0.00000 -0.00893 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13537 -0.00000 0.00000 -0.00000 -0.00000 3.13537 D104 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000275 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.918837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584581 5.330271 7.265196 2 9 0 -1.125400 7.963728 3.821180 3 9 0 3.877756 9.621048 3.833821 4 8 0 3.100358 5.639142 4.899508 5 1 0 3.273648 5.388916 3.970146 6 7 0 5.295559 7.402819 0.961029 7 7 0 4.412871 6.002079 2.487234 8 7 0 4.967166 7.072473 3.096499 9 7 0 2.037910 7.548858 8.475191 10 7 0 -0.336793 9.378597 15.477753 11 6 0 4.632028 6.248120 1.207810 12 6 0 5.484382 7.896122 2.171199 13 6 0 4.926703 7.188424 4.545422 14 6 0 3.519852 6.944312 5.056014 15 6 0 2.407646 8.020053 4.911255 16 6 0 1.048163 7.532009 4.566365 17 6 0 0.104002 8.391390 4.139961 18 6 0 0.340317 9.823201 4.264325 19 6 0 1.629434 10.191031 4.202192 20 6 0 2.656494 9.360472 4.347701 21 6 0 3.044766 7.597279 6.287412 22 6 0 2.261827 6.935267 7.351261 23 6 0 0.958129 5.544124 8.847024 24 6 0 1.299512 6.773131 9.341381 25 6 0 0.947514 7.316332 10.666805 26 6 0 0.338513 6.517469 11.643147 27 6 0 0.004492 7.043521 12.880804 28 6 0 0.282823 8.386611 13.160069 29 6 0 0.896232 9.193181 12.195925 30 6 0 1.224847 8.657261 10.959741 31 6 0 -0.060406 8.936565 14.444098 32 1 0 4.301025 5.570787 0.434176 33 1 0 5.970554 8.826960 2.424568 34 1 0 0.817707 6.479382 4.673678 35 1 0 -0.477990 10.458624 4.597175 36 1 0 3.667900 8.390595 6.688355 37 1 0 0.377231 4.763408 9.315520 38 1 0 0.129902 5.472066 11.442519 39 1 0 -0.465863 6.422419 13.634692 40 1 0 1.110076 10.232291 12.419914 41 1 0 1.699961 9.271635 10.204246 42 1 0 5.298555 8.173741 4.816179 43 1 0 5.571016 6.420286 4.982508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112763 0.000000 3 F 5.953465 5.270525 0.000000 4 O 2.826564 4.942016 4.194712 0.000000 5 H 3.703207 5.099360 4.277203 0.977934 0.000000 6 N 7.603245 7.051510 3.896619 4.841599 4.147134 7 N 5.592806 6.024942 3.898279 2.770104 1.967950 8 N 5.644040 6.199908 2.868047 2.964835 2.542759 9 N 2.567435 5.642558 5.405675 4.190623 5.146632 10 N 9.355571 11.768579 12.385570 11.734428 12.703458 11 C 6.842609 6.551411 4.340680 4.042956 3.195923 12 C 6.909475 6.812945 2.884602 4.268629 3.796003 13 C 4.692513 6.144393 2.743050 2.420988 2.510331 14 C 3.351252 4.913491 2.964248 1.379832 1.912846 15 C 3.667888 3.697817 2.425957 2.479662 2.925496 16 C 3.524072 2.337960 3.592673 2.811660 3.146602 17 C 4.618404 1.340129 3.980829 4.138832 4.369249 18 C 5.544352 2.408805 3.569267 5.052487 5.324833 19 C 5.745519 3.563027 2.348516 4.834207 5.081101 20 C 5.089528 4.065814 1.350353 3.788113 4.036915 21 C 2.868366 4.858690 3.287799 2.400764 3.209202 22 C 1.744156 4.999251 4.711372 2.897269 3.853170 23 C 1.714746 5.954384 7.090679 4.492333 5.400894 24 C 2.544337 6.145758 6.714997 4.925364 5.887565 25 C 3.990142 7.181830 7.783810 6.380394 7.346501 26 C 4.704102 8.088132 9.118333 7.340021 8.292381 27 C 6.080045 9.176068 10.173186 8.675122 9.634568 28 C 6.766484 9.453928 10.071061 9.150080 10.118591 29 C 6.301427 8.702581 8.888045 8.409939 9.369524 30 C 4.984770 7.547430 7.664564 7.025170 7.983364 31 C 8.200486 10.720402 11.338237 10.581240 11.550125 32 H 7.355254 6.829645 5.304843 4.624442 3.686688 33 H 7.409134 7.283424 2.645066 4.952326 4.634896 34 H 2.936753 2.589537 4.465347 2.442846 2.777718 35 H 6.137797 2.691805 4.500752 6.010274 6.337973 36 H 3.746805 5.601664 3.115513 3.330551 4.068682 37 H 2.445988 6.533585 8.117843 5.261511 6.111752 38 H 4.425632 8.115970 9.442073 7.187664 8.107182 39 H 6.779940 9.955684 11.187284 9.467571 10.414198 40 H 7.129241 9.169622 9.041829 9.034088 9.976868 41 H 4.917894 7.101889 6.741454 6.579997 7.511058 42 H 5.279830 6.503947 2.253529 3.356069 3.545598 43 H 4.721277 6.969425 3.798880 2.592532 2.714129 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191230 6.624847 6.143111 0.000000 10 N 15.695934 14.237759 13.665491 7.617285 0.000000 11 C 1.354439 1.321170 2.087827 7.825356 15.431148 12 C 1.320421 2.198957 1.342420 7.192989 14.599596 13 C 3.609695 2.430551 1.454119 4.890616 12.329521 14 C 4.486899 2.878179 2.439435 3.775235 11.375944 15 C 4.932069 3.737516 3.277559 3.613914 11.001294 16 C 5.572747 4.240841 4.210732 4.032221 11.152864 17 C 6.167264 5.196793 5.145748 4.821212 11.389223 18 C 6.428408 5.860436 5.507999 5.077977 11.242647 19 C 5.632028 5.313748 4.699831 5.040481 11.474509 20 C 4.718751 4.221966 3.484200 4.549810 11.525543 21 C 5.785693 4.342549 3.762044 2.408834 9.953411 22 C 7.089231 5.399684 5.043876 1.299943 8.874827 23 C 9.190047 7.252027 7.174731 2.307193 7.768305 24 C 9.305654 7.567487 7.248437 1.377413 6.864475 25 C 10.635557 8.980053 8.574766 2.458903 5.389582 26 C 11.809479 10.034778 9.735381 3.740007 4.831800 27 C 13.046283 11.337755 10.970943 4.878481 3.509017 28 C 13.225428 11.689854 11.177901 5.072498 2.596078 29 C 12.197638 10.807801 10.191637 4.225055 3.510715 30 C 10.868236 9.433815 8.851389 2.839475 4.834405 31 C 14.588759 13.099161 12.550671 6.477385 1.157680 32 H 2.150120 2.100850 3.128381 8.584427 16.196234 33 H 2.150754 3.226493 2.129907 7.328661 14.507673 34 H 5.889623 4.234803 4.478533 4.133301 11.245726 35 H 7.476187 6.945011 6.585422 5.462189 10.934961 36 H 6.035499 4.889726 4.040665 2.560893 9.709131 37 H 10.047585 8.027839 8.066939 3.350035 7.731941 38 H 11.843709 9.940919 9.778368 4.093725 5.635769 39 H 13.956250 12.175573 11.874085 5.844501 3.486047 40 H 12.523188 11.289876 10.572969 4.860302 3.488926 41 H 10.092466 8.809209 8.125947 2.464103 5.654174 42 H 3.931477 3.305229 2.068794 4.940714 12.119323 43 H 4.148920 2.782551 2.084949 5.094639 12.401773 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065746 3.617662 1.516418 0.000000 15 C 4.669381 4.121840 2.677888 1.554084 0.000000 16 C 5.076647 5.054645 3.893785 2.587352 1.485036 17 C 5.804664 5.750635 4.986980 3.821154 2.457552 18 C 6.367281 5.878453 5.296791 4.361676 2.818458 19 C 5.790375 4.924649 4.472743 3.852775 2.412784 20 C 4.842353 3.857257 3.148132 2.661752 1.475208 21 C 5.490172 4.794189 2.596802 1.472554 1.574315 22 C 6.620574 6.175852 3.877935 2.617416 2.674257 23 C 8.505923 8.401518 6.079233 4.784842 4.870483 24 C 8.805468 8.377694 6.027453 4.829449 4.733793 25 C 10.207316 9.648557 7.302166 6.183551 5.979429 26 C 11.287296 10.867311 8.478169 7.327580 7.201211 27 C 12.581952 12.060338 9.681308 8.578749 8.381078 28 C 12.897488 12.167665 9.859686 8.845015 8.525970 29 C 11.973647 11.100839 8.876595 7.932158 7.531734 30 C 10.607214 9.795991 7.550146 6.561649 6.195904 31 C 14.298461 13.507452 11.221009 10.243215 9.889711 32 H 1.080210 3.134448 4.462126 4.884485 5.443163 33 H 3.150011 1.080287 2.876187 4.058917 4.419165 34 H 5.158950 5.481552 4.171694 2.768380 2.226661 35 H 7.438308 6.928323 6.317246 5.342628 3.791065 36 H 5.962895 4.893753 2.760790 2.185908 2.209893 37 H 9.275917 9.324067 7.023691 5.725016 5.841736 38 H 11.208062 10.977426 8.574679 7.378802 7.371415 39 H 13.433029 12.999573 10.596290 9.473754 9.322438 40 H 12.409232 11.385447 9.264955 8.416939 7.934586 41 H 9.933505 8.985752 6.839146 5.935717 5.484800 42 H 4.143983 2.665994 1.087397 2.175500 2.896551 43 H 3.893544 3.176328 1.093718 2.118320 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746069 2.359984 1.342007 0.000000 20 C 2.444958 2.738155 2.363418 1.328854 0.000000 21 C 2.636795 3.726963 4.044954 3.616470 2.649922 22 C 3.095921 4.133878 4.643440 4.573461 3.880561 23 C 4.720575 5.567127 6.300263 6.604457 6.139451 24 C 4.841472 5.576986 5.999957 6.180789 5.785548 25 C 6.105081 6.668355 6.902524 7.107751 6.857857 26 C 7.184270 7.737207 8.085473 8.398174 8.165735 27 C 8.393912 8.844715 9.059973 9.373663 9.231209 28 C 8.669938 9.021881 9.011179 9.236495 9.178265 29 C 7.809786 8.134437 7.975980 8.089070 8.044945 30 C 6.494048 6.916385 6.853496 6.941225 6.801705 31 C 10.038492 10.319859 10.226167 10.455902 10.464152 32 H 5.612708 6.269262 6.959904 6.533146 5.690507 33 H 5.522149 6.127702 6.006394 4.885280 3.868600 34 H 1.082889 2.109503 3.402440 3.828516 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330641 36 H 3.478942 4.381288 4.359024 3.684823 2.728052 37 H 5.538030 6.326399 7.149647 7.561298 7.141937 38 H 7.236578 7.864507 8.396613 8.771519 8.475837 39 H 9.260563 9.713471 10.000952 10.371344 10.228855 40 H 8.305034 8.541588 8.202044 8.234221 8.265114 41 H 5.936063 6.332257 6.118458 6.072472 5.934810 42 H 4.305817 5.242902 5.254463 4.231889 2.933988 43 H 4.676035 5.872255 6.281387 5.510306 4.188330 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612735 2.216510 1.367987 0.000000 25 C 4.863792 3.586846 2.540164 1.475032 0.000000 26 C 6.097022 4.721650 3.024835 2.507391 1.400823 27 C 7.281670 5.973535 4.407833 3.778585 2.421881 28 C 7.448810 6.305958 5.209426 4.268413 2.793506 29 C 6.486418 5.516684 4.953239 3.764001 2.421446 30 C 5.125068 4.130584 3.771781 2.484877 1.400291 31 C 8.829910 7.726985 6.623693 5.706799 4.231903 32 H 6.320224 7.339360 9.052717 9.475917 10.908697 33 H 4.999392 6.450229 8.783471 8.595298 9.769719 34 H 2.968774 3.076160 4.279164 4.701688 6.052678 35 H 4.842934 5.244581 6.654019 6.264972 6.981868 36 H 1.085542 2.129428 4.483872 3.906916 4.937874 37 H 4.931126 3.482383 1.080023 2.211393 2.944251 38 H 6.291906 4.839881 2.725389 2.734143 2.161374 39 H 8.227231 6.869121 5.071580 4.655328 3.406622 40 H 6.949381 6.155335 5.896401 4.634549 3.406264 41 H 4.466940 3.730125 4.035679 2.673466 2.145541 42 H 2.752526 4.145138 6.480887 6.199314 7.341426 43 H 3.077341 4.102064 6.081190 6.113102 7.381795 26 27 28 29 30 26 C 0.000000 27 C 1.385675 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455956 1.438398 2.456683 3.724330 32 H 11.926388 13.249441 13.639031 12.769225 11.391959 33 H 11.046982 12.169939 12.157103 11.016455 9.767278 34 H 6.986027 8.266588 8.714496 7.997192 6.665096 35 H 8.114499 8.972972 8.842806 7.825014 6.828383 36 H 6.256466 7.319944 7.303549 6.217686 4.927916 37 H 2.914803 4.248423 5.283660 5.309330 4.310917 38 H 1.084729 2.133977 3.386434 3.873186 3.402564 39 H 2.149956 1.084136 2.154960 3.406241 3.874066 40 H 3.872800 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395355 2.149167 1.083495 42 H 8.599578 9.713015 9.737730 8.653344 7.387303 43 H 8.470693 9.682855 9.934985 9.031940 7.721435 31 32 33 34 35 31 C 0.000000 32 H 15.054185 0.000000 33 H 13.448182 4.165531 0.000000 34 H 10.112860 5.561693 6.092738 0.000000 35 H 9.972610 8.003780 6.997591 4.185577 0.000000 36 H 8.622639 6.889625 4.865441 3.979354 5.083128 37 H 6.626393 9.743013 9.761298 4.968429 7.445111 38 H 4.587858 11.772495 11.255752 6.877861 8.490820 39 H 2.672165 14.060659 13.148238 9.052656 9.897870 40 H 2.673248 13.250272 11.202953 8.612432 7.985514 41 H 4.602989 10.766433 8.885893 6.257974 6.131205 42 H 11.045234 5.193494 2.568673 4.792614 6.215877 43 H 11.294524 4.798109 3.534794 4.763697 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557606 0.000000 38 H 6.605854 2.255547 0.000000 39 H 8.319454 4.703017 2.462464 0.000000 40 H 6.541030 6.331115 4.957397 4.298186 0.000000 41 H 4.124379 4.781586 4.293614 4.957498 2.485962 42 H 2.492209 7.489584 8.827366 10.679973 8.921758 43 H 3.227055 6.963881 8.499210 10.550081 9.473456 41 42 43 41 H 0.000000 42 H 6.571645 0.000000 43 H 7.098014 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256889 0.0636732 0.0617325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7047342251 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000069 0.000052 -0.000034 Rot= 1.000000 -0.000001 0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2126. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2118 407. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2480 2422. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 Conv=0.97D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001521 -0.000000198 -0.000000096 2 9 -0.000000426 -0.000001872 0.000000453 3 9 -0.000001375 0.000001431 -0.000000285 4 8 0.000001133 0.000000928 -0.000000208 5 1 0.000001196 0.000000992 -0.000000297 6 7 -0.000000031 0.000002175 -0.000000106 7 7 0.000000289 0.000001697 -0.000000213 8 7 0.000000341 0.000001885 -0.000000429 9 7 0.000000094 0.000000073 0.000000084 10 7 -0.000000201 -0.000002166 0.000000585 11 6 0.000000062 0.000002456 -0.000000574 12 6 -0.000001362 0.000003080 -0.000000697 13 6 0.000000163 0.000002027 -0.000000319 14 6 0.000000025 0.000000363 -0.000000147 15 6 -0.000000487 0.000000688 0.000000303 16 6 -0.000000061 -0.000000700 0.000000139 17 6 -0.000000966 -0.000001271 0.000000237 18 6 -0.000001710 -0.000000570 0.000000381 19 6 -0.000002371 -0.000000696 0.000000455 20 6 -0.000001824 0.000000548 0.000000036 21 6 0.000000008 0.000000773 -0.000000617 22 6 0.000000572 -0.000000296 -0.000000250 23 6 0.000001629 -0.000001147 0.000000147 24 6 0.000000703 -0.000000826 0.000000190 25 6 0.000000652 -0.000001170 -0.000000036 26 6 0.000001122 -0.000001596 0.000000376 27 6 0.000001036 -0.000002090 0.000000080 28 6 0.000000204 -0.000001356 0.000000571 29 6 -0.000000406 -0.000001304 0.000000132 30 6 -0.000000159 -0.000000604 0.000000382 31 6 -0.000000007 -0.000002299 -0.000000169 32 1 0.000000604 0.000001834 -0.000000235 33 1 -0.000001297 0.000002760 -0.000000353 34 1 0.000000443 -0.000000712 0.000000127 35 1 -0.000002174 -0.000001743 0.000000382 36 1 -0.000000551 0.000000938 -0.000000033 37 1 0.000002239 -0.000001322 -0.000000018 38 1 0.000001892 -0.000001594 0.000000086 39 1 0.000001564 -0.000002192 0.000000190 40 1 -0.000001127 -0.000001102 0.000000290 41 1 -0.000000770 -0.000000563 0.000000223 42 1 -0.000000659 0.000002217 -0.000000342 43 1 0.000000476 0.000002521 -0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003080 RMS 0.000001108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000099 Search for a local minimum. Step number 224 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 3.37D-11 DEPred=-2.92D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.20433425D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40203 0.59797 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 -0.00000 0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 -0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 -0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 0.00000 0.00000 0.00000 0.00000 2.86561 R19 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 0.00000 0.00000 2.93679 R22 2.78272 -0.00000 0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 0.00000 -0.00000 0.00000 2.80631 R24 2.78774 -0.00000 0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 -0.00000 -0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 -0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 -0.00000 0.00000 -0.00000 0.00000 2.75239 R29 2.53603 -0.00000 -0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 -0.00000 -0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 -0.00000 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0.00000 -0.00131 D109 0.00089 -0.00000 -0.00000 0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.124505D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584603 5.330264 7.265204 2 9 0 -1.125405 7.963706 3.821192 3 9 0 3.877741 9.621048 3.833807 4 8 0 3.100369 5.639143 4.899509 5 1 0 3.273658 5.388918 3.970147 6 7 0 5.295559 7.402823 0.961026 7 7 0 4.412868 6.002088 2.487233 8 7 0 4.967166 7.072481 3.096496 9 7 0 2.037911 7.548859 8.475191 10 7 0 -0.336799 9.378603 15.477748 11 6 0 4.632025 6.248126 1.207809 12 6 0 5.484381 7.896129 2.171194 13 6 0 4.926704 7.188435 4.545419 14 6 0 3.519855 6.944315 5.056014 15 6 0 2.407644 8.020052 4.911257 16 6 0 1.048162 7.531999 4.566373 17 6 0 0.103995 8.391374 4.139968 18 6 0 0.340303 9.823187 4.264327 19 6 0 1.629418 10.191022 4.202190 20 6 0 2.656484 9.360469 4.347697 21 6 0 3.044769 7.597281 6.287412 22 6 0 2.261835 6.935266 7.351263 23 6 0 0.958150 5.544117 8.847031 24 6 0 1.299520 6.773129 9.341383 25 6 0 0.947516 7.316332 10.666805 26 6 0 0.338469 6.517484 11.643130 27 6 0 0.004446 7.043536 12.880785 28 6 0 0.282820 8.386615 13.160066 29 6 0 0.896274 9.193170 12.195940 30 6 0 1.224891 8.657249 10.959757 31 6 0 -0.060411 8.936569 14.444094 32 1 0 4.301020 5.570792 0.434176 33 1 0 5.970556 8.826966 2.424561 34 1 0 0.817711 6.479372 4.673690 35 1 0 -0.478007 10.458608 4.597176 36 1 0 3.667901 8.390600 6.688354 37 1 0 0.377263 4.763394 9.315531 38 1 0 0.129819 5.472091 11.442489 39 1 0 -0.465946 6.422445 13.634660 40 1 0 1.110151 10.232271 12.419941 41 1 0 1.700039 9.271613 10.204275 42 1 0 5.298549 8.173755 4.816173 43 1 0 5.571022 6.420303 4.982506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112766 0.000000 3 F 5.953468 5.270523 0.000000 4 O 2.826563 4.942016 4.194711 0.000000 5 H 3.703207 5.099360 4.277199 0.977934 0.000000 6 N 7.603246 7.051520 3.896615 4.841599 4.147133 7 N 5.592802 6.024937 3.898269 2.770101 1.967946 8 N 5.644039 6.199911 2.868043 2.964835 2.542759 9 N 2.567434 5.642550 5.405681 4.190624 5.146633 10 N 9.355572 11.768565 12.385575 11.734429 12.703459 11 C 6.842607 6.551411 4.340670 4.042955 3.195921 12 C 6.909476 6.812954 2.884602 4.268630 3.796003 13 C 4.692511 6.144394 2.743050 2.420989 2.510331 14 C 3.351251 4.913491 2.964249 1.379832 1.912845 15 C 3.667890 3.697817 2.425958 2.479663 2.925496 16 C 3.524073 2.337960 3.592672 2.811661 3.146603 17 C 4.618408 1.340129 3.980827 4.138832 4.369249 18 C 5.544358 2.408805 3.569267 5.052489 5.324833 19 C 5.745522 3.563025 2.348516 4.834206 5.081098 20 C 5.089531 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858689 3.287804 2.400765 3.209201 22 C 1.744156 4.999248 4.711376 2.897269 3.853170 23 C 1.714746 5.954382 7.090684 4.492333 5.400894 24 C 2.544337 6.145750 6.715002 4.925365 5.887566 25 C 3.990143 7.181818 7.783816 6.380395 7.346502 26 C 4.704102 8.088089 9.118337 7.340026 8.292385 27 C 6.080046 9.176029 10.173190 8.675126 9.634572 28 C 6.766485 9.453915 10.071067 9.150081 10.118592 29 C 6.301428 8.702595 8.888053 8.409937 9.369522 30 C 4.984771 7.547450 7.664573 7.025168 7.983362 31 C 8.200487 10.720388 11.338242 10.581241 11.550126 32 H 7.355250 6.829642 5.304831 4.624439 3.686684 33 H 7.409138 7.283438 2.645074 4.952329 4.634897 34 H 2.936752 2.589537 4.465346 2.442847 2.777721 35 H 6.137804 2.691804 4.500753 6.010276 6.337973 36 H 3.746804 5.601664 3.115521 3.330551 4.068681 37 H 2.445987 6.533587 8.117847 5.261510 6.111752 38 H 4.425632 8.115904 9.442076 7.187673 8.107190 39 H 6.779940 9.955628 11.187287 9.467577 10.414203 40 H 7.129242 9.169655 9.041838 9.034085 9.976865 41 H 4.917895 7.101937 6.741465 6.579992 7.511055 42 H 5.279828 6.503945 2.253530 3.356069 3.545598 43 H 4.721274 6.969425 3.798879 2.592533 2.714132 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624844 6.143113 0.000000 10 N 15.695936 14.237755 13.665491 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431146 12 C 1.320421 2.198957 1.342420 7.192992 14.599598 13 C 3.609695 2.430551 1.454119 4.890617 12.329522 14 C 4.486901 2.878176 2.439435 3.775236 11.375944 15 C 4.932074 3.737512 3.277560 3.613911 11.001289 16 C 5.572755 4.240837 4.210735 4.032214 11.152855 17 C 6.167272 5.196788 5.145750 4.821205 11.389213 18 C 6.428415 5.860430 5.508001 5.077974 11.242639 19 C 5.632032 5.313740 4.699831 5.040479 11.474504 20 C 4.718754 4.221959 3.484200 4.549810 11.525541 21 C 5.785695 4.342545 3.762044 2.408834 9.953410 22 C 7.089233 5.399681 5.043876 1.299943 8.874827 23 C 9.190049 7.252024 7.174731 2.307193 7.768306 24 C 9.305656 7.567484 7.248438 1.377413 6.864475 25 C 10.635559 8.980050 8.574767 2.458903 5.389582 26 C 11.809484 10.034780 9.735389 3.740010 4.831800 27 C 13.046288 11.337757 10.970950 4.878482 3.509017 28 C 13.225430 11.689852 11.177902 5.072498 2.596077 29 C 12.197637 10.807795 10.191632 4.225052 3.510715 30 C 10.868236 9.433808 8.851383 2.839472 4.834405 31 C 14.588761 13.099158 12.550671 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584424 16.196229 33 H 2.150754 3.226493 2.129907 7.328668 14.507678 34 H 5.889632 4.234802 4.478537 4.133291 11.245715 35 H 7.476194 6.945005 6.585424 5.462187 10.934953 36 H 6.035500 4.889722 4.040665 2.560895 9.709131 37 H 10.047586 8.027834 8.066938 3.350035 7.731945 38 H 11.843718 9.940926 9.778383 4.093731 5.635769 39 H 13.956256 12.175576 11.874096 5.844504 3.486047 40 H 12.523185 11.289866 10.572959 4.860298 3.488925 41 H 10.092463 8.809198 8.125935 2.464096 5.654173 42 H 3.931476 3.305228 2.068794 4.940716 12.119323 43 H 4.148920 2.782556 2.084949 5.094640 12.401773 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617664 1.516418 0.000000 15 C 4.669381 4.121846 2.677888 1.554084 0.000000 16 C 5.076648 5.054653 3.893785 2.587352 1.485036 17 C 5.804664 5.750643 4.986980 3.821154 2.457552 18 C 6.367278 5.878460 5.296792 4.361677 2.818459 19 C 5.790370 4.924654 4.472742 3.852775 2.412783 20 C 4.842348 3.857261 3.148131 2.661752 1.475208 21 C 5.490170 4.794192 2.596801 1.472554 1.574314 22 C 6.620573 6.175854 3.877935 2.617416 2.674256 23 C 8.505921 8.401520 6.079232 4.784841 4.870483 24 C 8.805466 8.377697 6.027455 4.829450 4.733790 25 C 10.207315 9.648561 7.302168 6.183551 5.979426 26 C 11.287298 10.867320 8.478182 7.327585 7.201202 27 C 12.581953 12.060346 9.681319 8.578753 8.381069 28 C 12.897487 12.167668 9.859687 8.845015 8.525966 29 C 11.973643 11.100837 8.876587 7.932155 7.531736 30 C 10.607211 9.795989 7.550136 6.561645 6.195908 31 C 14.298459 13.507455 11.221009 10.243215 9.889706 32 H 1.080210 3.134448 4.462126 4.884482 5.443161 33 H 3.150011 1.080287 2.876187 4.058922 4.419175 34 H 5.158953 5.481560 4.171696 2.768380 2.226661 35 H 7.438305 6.928330 6.317247 5.342630 3.791066 36 H 5.962894 4.893755 2.760788 2.185908 2.209893 37 H 9.275914 9.324067 7.023688 5.725014 5.841737 38 H 11.208066 10.977441 8.574701 7.378811 7.371403 39 H 13.433031 12.999584 10.596306 9.473760 9.322426 40 H 12.409227 11.385441 9.264939 8.416933 7.934591 41 H 9.933500 8.985744 6.839126 5.935709 5.484811 42 H 4.143983 2.665994 1.087397 2.175500 2.896550 43 H 3.893546 3.176326 1.093718 2.118319 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359983 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726962 4.044956 3.616470 2.649923 22 C 3.095917 4.133876 4.643441 4.573462 3.880562 23 C 4.720573 5.567126 6.300266 6.604459 6.139454 24 C 4.841465 5.576980 5.999954 6.180787 5.785549 25 C 6.105073 6.668346 6.902518 7.107748 6.857857 26 C 7.184246 7.737175 8.085445 8.398155 8.165727 27 C 8.393890 8.844685 9.059946 9.373645 9.231201 28 C 8.669930 9.021872 9.011172 9.236491 9.178264 29 C 7.809792 8.134449 7.975996 8.089082 8.044951 30 C 6.494057 6.916402 6.853517 6.941240 6.801714 31 C 10.038483 10.319849 10.226159 10.455897 10.464151 32 H 5.612706 6.269258 6.959899 6.533139 5.690500 33 H 5.522161 6.127716 6.006408 4.885293 3.868611 34 H 1.082889 2.109503 3.402440 3.828515 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478941 4.381289 4.359028 3.684826 2.728056 37 H 5.538030 6.326402 7.149653 7.561302 7.141941 38 H 7.236542 7.864457 8.396568 8.771489 8.475824 39 H 9.260533 9.713428 10.000912 10.371317 10.228843 40 H 8.305049 8.541616 8.202077 8.234244 8.265126 41 H 5.936088 6.332298 6.118505 6.072506 5.934829 42 H 4.305815 5.242900 5.254461 4.231886 2.933986 43 H 4.676035 5.872255 6.281387 5.510304 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097026 4.721652 3.024833 2.507391 1.400824 27 C 7.281673 5.973537 4.407832 3.778585 2.421881 28 C 7.448811 6.305958 5.209428 4.268414 2.793506 29 C 6.486416 5.516682 4.953242 3.764001 2.421446 30 C 5.125065 4.130582 3.771784 2.484877 1.400292 31 C 8.829909 7.726985 6.623694 5.706799 4.231903 32 H 6.320221 7.339356 9.052713 9.475914 10.908693 33 H 4.999397 6.450235 8.783475 8.595304 9.769725 34 H 2.968772 3.076155 4.279159 4.701679 6.052667 35 H 4.842937 5.244584 6.654024 6.264971 6.981863 36 H 1.085542 2.129428 4.483871 3.906917 4.937876 37 H 4.931126 3.482383 1.080023 2.211393 2.944253 38 H 6.291914 4.839887 2.725384 2.734144 2.161374 39 H 8.227236 6.869123 5.071578 4.655328 3.406622 40 H 6.949376 6.155332 5.896404 4.634549 3.406264 41 H 4.466934 3.730122 4.035683 2.673466 2.145541 42 H 2.752525 4.145138 6.480886 6.199316 7.341428 43 H 3.077339 4.102062 6.081188 6.113103 7.381797 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456683 3.724329 32 H 11.926386 13.249438 13.639027 12.769221 11.391955 33 H 11.046996 12.169951 12.157110 11.016455 9.767277 34 H 6.986001 8.266565 8.714486 7.997194 6.665102 35 H 8.114466 8.972941 8.842800 7.825036 6.828411 36 H 6.256475 7.319951 7.303550 6.217679 4.927908 37 H 2.914799 4.248421 5.283664 5.309336 4.310924 38 H 1.084729 2.133976 3.386433 3.873186 3.402564 39 H 2.149956 1.084136 2.154960 3.406241 3.874066 40 H 3.872800 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599591 9.713027 9.737731 8.653334 7.387292 43 H 8.470712 9.682871 9.934986 9.031926 7.721419 31 32 33 34 35 31 C 0.000000 32 H 15.054180 0.000000 33 H 13.448188 4.165531 0.000000 34 H 10.112849 5.561694 6.092749 0.000000 35 H 9.972602 8.003775 6.997605 4.185577 0.000000 36 H 8.622639 6.889622 4.865446 3.979352 5.083133 37 H 6.626396 9.743009 9.761301 4.968426 7.445121 38 H 4.587857 11.772493 11.255772 6.877822 8.490766 39 H 2.672164 14.060656 13.148254 9.052624 9.897822 40 H 2.673248 13.250267 11.202947 8.612443 7.985557 41 H 4.602989 10.766430 8.885886 6.257994 6.131265 42 H 11.045235 5.193494 2.568674 4.792614 6.215876 43 H 11.294524 4.798112 3.534790 4.763699 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605869 2.255533 0.000000 39 H 8.319464 4.703013 2.462463 0.000000 40 H 6.541019 6.331122 4.957397 4.298186 0.000000 41 H 4.124363 4.781594 4.293615 4.957498 2.485962 42 H 2.492207 7.489582 8.827390 10.679991 8.921741 43 H 3.227051 6.963877 8.499245 10.550107 9.473431 41 42 43 41 H 0.000000 42 H 6.571622 0.000000 43 H 7.097982 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7048434719 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000040 -0.000030 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 475. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2778 156. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2653. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3229 3106. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001548 -0.000000470 -0.000000157 2 9 -0.000000675 -0.000001969 0.000000389 3 9 -0.000001872 0.000001356 -0.000000022 4 8 0.000001134 0.000000788 -0.000000294 5 1 0.000001133 0.000000963 -0.000000221 6 7 -0.000000505 0.000002490 -0.000000293 7 7 0.000000529 0.000001799 -0.000000321 8 7 0.000000019 0.000002149 -0.000000381 9 7 0.000000142 -0.000000244 0.000000134 10 7 -0.000000236 -0.000002210 0.000000553 11 6 0.000000229 0.000002120 -0.000000454 12 6 -0.000000872 0.000002586 -0.000000422 13 6 0.000000044 0.000002043 -0.000000354 14 6 0.000000078 0.000000845 -0.000000260 15 6 -0.000000542 0.000000606 0.000000008 16 6 -0.000000056 -0.000000599 0.000000208 17 6 -0.000000836 -0.000001506 0.000000326 18 6 -0.000001885 -0.000000797 0.000000299 19 6 -0.000001728 -0.000000345 0.000000322 20 6 -0.000001509 0.000000457 -0.000000035 21 6 -0.000000048 0.000000703 -0.000000285 22 6 0.000000463 0.000000022 0.000000022 23 6 0.000001575 -0.000000886 0.000000051 24 6 0.000000904 -0.000000653 0.000000036 25 6 0.000000642 -0.000001099 0.000000046 26 6 0.000001287 -0.000001528 0.000000194 27 6 0.000001135 -0.000001692 0.000000303 28 6 0.000000140 -0.000001567 0.000000512 29 6 -0.000000594 -0.000001326 0.000000343 30 6 -0.000000291 -0.000000862 0.000000241 31 6 0.000000099 -0.000002255 -0.000000232 32 1 0.000000604 0.000001857 -0.000000343 33 1 -0.000001355 0.000002816 -0.000000352 34 1 0.000000461 -0.000000700 0.000000081 35 1 -0.000002287 -0.000001592 0.000000513 36 1 -0.000000562 0.000000978 -0.000000069 37 1 0.000002169 -0.000001367 -0.000000003 38 1 0.000001993 -0.000001691 0.000000110 39 1 0.000001653 -0.000002226 0.000000193 40 1 -0.000001198 -0.000001111 0.000000244 41 1 -0.000000822 -0.000000534 0.000000158 42 1 -0.000000665 0.000002214 -0.000000328 43 1 0.000000555 0.000002439 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002816 RMS 0.000001097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000493 RMS 0.000000085 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= -4.14D-11 DEPred=-4.12D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.39009108D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45005 0.54995 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 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-0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 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=-3.344937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584595 5.330267 7.265201 2 9 0 -1.125403 7.963721 3.821191 3 9 0 3.877750 9.621046 3.833812 4 8 0 3.100363 5.639142 4.899508 5 1 0 3.273650 5.388918 3.970145 6 7 0 5.295560 7.402820 0.961027 7 7 0 4.412864 6.002085 2.487232 8 7 0 4.967166 7.072476 3.096496 9 7 0 2.037911 7.548858 8.475191 10 7 0 -0.336800 9.378601 15.477748 11 6 0 4.632022 6.248125 1.207808 12 6 0 5.484384 7.896123 2.171195 13 6 0 4.926704 7.188428 4.545420 14 6 0 3.519854 6.944313 5.056013 15 6 0 2.407646 8.020053 4.911257 16 6 0 1.048163 7.532006 4.566372 17 6 0 0.104000 8.391384 4.139968 18 6 0 0.340313 9.823196 4.264328 19 6 0 1.629429 10.191027 4.202192 20 6 0 2.656491 9.360470 4.347699 21 6 0 3.044769 7.597279 6.287413 22 6 0 2.261833 6.935266 7.351262 23 6 0 0.958142 5.544119 8.847029 24 6 0 1.299517 6.773129 9.341382 25 6 0 0.947515 7.316332 10.666805 26 6 0 0.338496 6.517475 11.643140 27 6 0 0.004473 7.043527 12.880796 28 6 0 0.282819 8.386613 13.160066 29 6 0 0.896245 9.193177 12.195930 30 6 0 1.224863 8.657257 10.959746 31 6 0 -0.060412 8.936567 14.444094 32 1 0 4.301015 5.570793 0.434174 33 1 0 5.970562 8.826958 2.424565 34 1 0 0.817708 6.479379 4.673688 35 1 0 -0.477996 10.458620 4.597178 36 1 0 3.667903 8.390596 6.688355 37 1 0 0.377250 4.763399 9.315527 38 1 0 0.129871 5.472076 11.442507 39 1 0 -0.465896 6.422429 13.634679 40 1 0 1.110101 10.232285 12.419923 41 1 0 1.699990 9.271627 10.204257 42 1 0 5.298553 8.173746 4.816175 43 1 0 5.571019 6.420292 4.982506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112766 0.000000 3 F 5.953468 5.270524 0.000000 4 O 2.826563 4.942016 4.194711 0.000000 5 H 3.703207 5.099359 4.277199 0.977934 0.000000 6 N 7.603246 7.051518 3.896616 4.841599 4.147133 7 N 5.592802 6.024936 3.898270 2.770102 1.967947 8 N 5.644039 6.199910 2.868043 2.964835 2.542759 9 N 2.567434 5.642551 5.405680 4.190624 5.146633 10 N 9.355571 11.768565 12.385575 11.734428 12.703458 11 C 6.842608 6.551410 4.340671 4.042955 3.195922 12 C 6.909476 6.812953 2.884602 4.268630 3.796003 13 C 4.692511 6.144394 2.743050 2.420988 2.510331 14 C 3.351251 4.913491 2.964249 1.379832 1.912845 15 C 3.667890 3.697817 2.425958 2.479663 2.925496 16 C 3.524073 2.337960 3.592673 2.811661 3.146602 17 C 4.618407 1.340129 3.980828 4.138832 4.369248 18 C 5.544357 2.408805 3.569267 5.052488 5.324832 19 C 5.745522 3.563026 2.348516 4.834206 5.081098 20 C 5.089530 4.065813 1.350353 3.788112 4.036912 21 C 2.868366 4.858689 3.287802 2.400764 3.209201 22 C 1.744156 4.999248 4.711375 2.897269 3.853170 23 C 1.714746 5.954383 7.090683 4.492333 5.400894 24 C 2.544337 6.145751 6.715001 4.925365 5.887565 25 C 3.990142 7.181820 7.783815 6.380394 7.346501 26 C 4.704102 8.088110 9.118337 7.340024 8.292383 27 C 6.080045 9.176046 10.173190 8.675124 9.634570 28 C 6.766484 9.453916 10.071066 9.150080 10.118591 29 C 6.301428 8.702579 8.888051 8.409939 9.369523 30 C 4.984771 7.547431 7.664570 7.025170 7.983364 31 C 8.200486 10.720388 11.338241 10.581240 11.550125 32 H 7.355251 6.829641 5.304832 4.624440 3.686685 33 H 7.409137 7.283437 2.645074 4.952328 4.634897 34 H 2.936752 2.589537 4.465346 2.442847 2.777720 35 H 6.137803 2.691804 4.500752 6.010275 6.337972 36 H 3.746804 5.601664 3.115519 3.330551 4.068681 37 H 2.445988 6.533586 8.117846 5.261510 6.111752 38 H 4.425632 8.115940 9.442076 7.187668 8.107186 39 H 6.779940 9.955656 11.187288 9.467574 10.414200 40 H 7.129241 9.169626 9.041835 9.034087 9.976867 41 H 4.917894 7.101901 6.741461 6.579996 7.511057 42 H 5.279828 6.503946 2.253530 3.356069 3.545598 43 H 4.721274 6.969425 3.798879 2.592533 2.714131 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624845 6.143112 0.000000 10 N 15.695936 14.237755 13.665492 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431146 12 C 1.320421 2.198957 1.342420 7.192992 14.599598 13 C 3.609695 2.430551 1.454119 4.890617 12.329523 14 C 4.486901 2.878176 2.439435 3.775236 11.375944 15 C 4.932073 3.737511 3.277560 3.613911 11.001290 16 C 5.572754 4.240836 4.210734 4.032215 11.152855 17 C 6.167271 5.196787 5.145749 4.821206 11.389213 18 C 6.428414 5.860429 5.508000 5.077974 11.242639 19 C 5.632031 5.313740 4.699831 5.040479 11.474504 20 C 4.718753 4.221959 3.484199 4.549810 11.525542 21 C 5.785695 4.342546 3.762044 2.408834 9.953411 22 C 7.089233 5.399681 5.043876 1.299943 8.874827 23 C 9.190049 7.252024 7.174731 2.307193 7.768305 24 C 9.305656 7.567484 7.248438 1.377413 6.864474 25 C 10.635559 8.980050 8.574767 2.458903 5.389582 26 C 11.809482 10.034777 9.735385 3.740008 4.831799 27 C 13.046286 11.337755 10.970946 4.878481 3.509017 28 C 13.225430 11.689852 11.177902 5.072498 2.596077 29 C 12.197639 10.807798 10.191636 4.225054 3.510714 30 C 10.868238 9.433811 8.851388 2.839474 4.834404 31 C 14.588761 13.099158 12.550671 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584424 16.196229 33 H 2.150754 3.226493 2.129907 7.328667 14.507678 34 H 5.889631 4.234801 4.478537 4.133292 11.245715 35 H 7.476192 6.945004 6.585423 5.462187 10.934953 36 H 6.035500 4.889723 4.040665 2.560895 9.709131 37 H 10.047586 8.027835 8.066938 3.350035 7.731942 38 H 11.843714 9.940921 9.778374 4.093728 5.635769 39 H 13.956254 12.175573 11.874090 5.844502 3.486046 40 H 12.523188 11.289871 10.572966 4.860300 3.488925 41 H 10.092466 8.809203 8.125944 2.464101 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119324 43 H 4.148920 2.782555 2.084949 5.094641 12.401775 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065745 3.617664 1.516418 0.000000 15 C 4.669380 4.121845 2.677888 1.554084 0.000000 16 C 5.076647 5.054652 3.893785 2.587352 1.485036 17 C 5.804662 5.750642 4.986980 3.821154 2.457552 18 C 6.367277 5.878459 5.296791 4.361676 2.818459 19 C 5.790369 4.924653 4.472742 3.852774 2.412783 20 C 4.842348 3.857261 3.148131 2.661752 1.475208 21 C 5.490170 4.794191 2.596801 1.472554 1.574315 22 C 6.620573 6.175854 3.877935 2.617416 2.674257 23 C 8.505922 8.401520 6.079233 4.784841 4.870483 24 C 8.805467 8.377697 6.027454 4.829450 4.733791 25 C 10.207315 9.648560 7.302168 6.183551 5.979426 26 C 11.287296 10.867316 8.478175 7.327582 7.201206 27 C 12.581952 12.060343 9.681314 8.578751 8.381073 28 C 12.897487 12.167668 9.859688 8.845015 8.525967 29 C 11.973645 11.100840 8.876593 7.932157 7.531733 30 C 10.607212 9.795993 7.550144 6.561648 6.195904 31 C 14.298459 13.507455 11.221010 10.243215 9.889707 32 H 1.080210 3.134448 4.462126 4.884482 5.443160 33 H 3.150011 1.080287 2.876187 4.058922 4.419174 34 H 5.158952 5.481559 4.171696 2.768380 2.226661 35 H 7.438304 6.928329 6.317247 5.342629 3.791066 36 H 5.962894 4.893755 2.760789 2.185908 2.209893 37 H 9.275914 9.324068 7.023689 5.725015 5.841737 38 H 11.208063 10.977433 8.574688 7.378806 7.371410 39 H 13.433029 12.999579 10.596297 9.473757 9.322432 40 H 12.409229 11.385447 9.264951 8.416937 7.934586 41 H 9.933502 8.985751 6.839140 5.935715 5.484803 42 H 4.143983 2.665994 1.087397 2.175500 2.896550 43 H 3.893546 3.176326 1.093718 2.118319 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359983 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726962 4.044955 3.616470 2.649923 22 C 3.095918 4.133877 4.643441 4.573462 3.880562 23 C 4.720574 5.567127 6.300267 6.604459 6.139454 24 C 4.841467 5.576982 5.999955 6.180788 5.785549 25 C 6.105074 6.668348 6.902520 7.107749 6.857857 26 C 7.184257 7.737191 8.085460 8.398166 8.165732 27 C 8.393900 8.844699 9.059960 9.373654 9.231206 28 C 8.669930 9.021872 9.011173 9.236491 9.178264 29 C 7.809784 8.134436 7.975982 8.089073 8.044947 30 C 6.494048 6.916387 6.853501 6.941229 6.801708 31 C 10.038483 10.319849 10.226160 10.455897 10.464151 32 H 5.612705 6.269257 6.959898 6.533138 5.690500 33 H 5.522160 6.127715 6.006407 4.885292 3.868611 34 H 1.082889 2.109503 3.402440 3.828515 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478941 4.381289 4.359027 3.684825 2.728055 37 H 5.538030 6.326401 7.149652 7.561301 7.141940 38 H 7.236561 7.864485 8.396594 8.771507 8.475832 39 H 9.260547 9.713450 10.000934 10.371332 10.228851 40 H 8.305035 8.541593 8.202052 8.234227 8.265118 41 H 5.936069 6.332268 6.118473 6.072483 5.934817 42 H 4.305816 5.242901 5.254462 4.231887 2.933987 43 H 4.676035 5.872255 6.281387 5.510305 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423266 0.000000 24 C 3.612735 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097024 4.721651 3.024834 2.507391 1.400823 27 C 7.281672 5.973536 4.407832 3.778585 2.421881 28 C 7.448811 6.305958 5.209427 4.268413 2.793506 29 C 6.486418 5.516683 4.953241 3.764001 2.421446 30 C 5.125067 4.130583 3.771782 2.484877 1.400292 31 C 8.829909 7.726985 6.623692 5.706798 4.231902 32 H 6.320222 7.339357 9.052714 9.475915 10.908694 33 H 4.999397 6.450234 8.783475 8.595303 9.769725 34 H 2.968772 3.076155 4.279160 4.701681 6.052668 35 H 4.842936 5.244584 6.654024 6.264972 6.981864 36 H 1.085542 2.129428 4.483872 3.906917 4.937876 37 H 4.931126 3.482383 1.080023 2.211393 2.944252 38 H 6.291909 4.839884 2.725387 2.734143 2.161374 39 H 8.227233 6.869122 5.071579 4.655327 3.406621 40 H 6.949379 6.155334 5.896402 4.634549 3.406264 41 H 4.466939 3.730124 4.035681 2.673466 2.145541 42 H 2.752526 4.145138 6.480886 6.199316 7.341428 43 H 3.077339 4.102063 6.081188 6.113102 7.381797 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249438 13.639027 12.769221 11.391955 33 H 11.046991 12.169947 12.157110 11.016459 9.767282 34 H 6.986012 8.266573 8.714486 7.997186 6.665093 35 H 8.114485 8.972958 8.842800 7.825018 6.828390 36 H 6.256471 7.319948 7.303551 6.217685 4.927914 37 H 2.914801 4.248422 5.283662 5.309332 4.310920 38 H 1.084729 2.133977 3.386433 3.873186 3.402564 39 H 2.149956 1.084136 2.154960 3.406241 3.874066 40 H 3.872800 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083495 42 H 8.599584 9.713021 9.737732 8.653342 7.387300 43 H 8.470701 9.682863 9.934987 9.031937 7.721430 31 32 33 34 35 31 C 0.000000 32 H 15.054180 0.000000 33 H 13.448188 4.165531 0.000000 34 H 10.112849 5.561693 6.092748 0.000000 35 H 9.972602 8.003773 6.997604 4.185577 0.000000 36 H 8.622639 6.889622 4.865445 3.979352 5.083131 37 H 6.626393 9.743010 9.761301 4.968426 7.445119 38 H 4.587857 11.772493 11.255763 6.877841 8.490799 39 H 2.672164 14.060656 13.148248 9.052638 9.897849 40 H 2.673248 13.250268 11.202955 8.612430 7.985526 41 H 4.602988 10.766430 8.885895 6.257976 6.131224 42 H 11.045236 5.193494 2.568673 4.792614 6.215877 43 H 11.294526 4.798112 3.534790 4.763698 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557606 0.000000 38 H 6.605861 2.255541 0.000000 39 H 8.319459 4.703015 2.462464 0.000000 40 H 6.541027 6.331118 4.957396 4.298186 0.000000 41 H 4.124374 4.781589 4.293615 4.957498 2.485962 42 H 2.492208 7.489583 8.827377 10.679981 8.921754 43 H 3.227052 6.963878 8.499225 10.550092 9.473449 41 42 43 41 H 0.000000 42 H 6.571638 0.000000 43 H 7.098004 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636733 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049033216 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000021 0.000016 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1129. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 919 280. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2031 757. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001590 -0.000000351 -0.000000007 2 9 -0.000000469 -0.000001932 0.000000445 3 9 -0.000001525 0.000001420 -0.000000189 4 8 0.000001129 0.000000820 -0.000000295 5 1 0.000001144 0.000000982 -0.000000213 6 7 -0.000000467 0.000002460 -0.000000334 7 7 0.000000474 0.000001774 -0.000000363 8 7 0.000000023 0.000002055 -0.000000343 9 7 0.000000247 -0.000000028 -0.000000051 10 7 -0.000000200 -0.000002243 0.000000453 11 6 0.000000225 0.000002145 -0.000000388 12 6 -0.000000878 0.000002661 -0.000000498 13 6 0.000000037 0.000002030 -0.000000370 14 6 0.000000094 0.000000638 -0.000000178 15 6 -0.000000409 0.000000467 0.000000237 16 6 -0.000000242 -0.000000631 0.000000087 17 6 -0.000000975 -0.000001225 0.000000249 18 6 -0.000001782 -0.000000812 0.000000387 19 6 -0.000002226 -0.000000378 0.000000325 20 6 -0.000001669 0.000000563 0.000000054 21 6 -0.000000043 0.000000683 -0.000000301 22 6 0.000000423 -0.000000073 -0.000000115 23 6 0.000001578 -0.000001049 -0.000000055 24 6 0.000000790 -0.000000835 0.000000089 25 6 0.000000635 -0.000001095 0.000000084 26 6 0.000001181 -0.000001609 0.000000233 27 6 0.000001033 -0.000001938 0.000000162 28 6 0.000000191 -0.000001577 0.000000391 29 6 -0.000000429 -0.000001225 0.000000226 30 6 -0.000000191 -0.000000769 0.000000247 31 6 -0.000000045 -0.000002067 0.000000241 32 1 0.000000592 0.000001856 -0.000000333 33 1 -0.000001316 0.000002857 -0.000000331 34 1 0.000000471 -0.000000749 0.000000095 35 1 -0.000002161 -0.000001705 0.000000440 36 1 -0.000000551 0.000000992 -0.000000070 37 1 0.000002203 -0.000001341 0.000000008 38 1 0.000001922 -0.000001634 0.000000078 39 1 0.000001551 -0.000002211 0.000000209 40 1 -0.000001118 -0.000001096 0.000000298 41 1 -0.000000732 -0.000000551 0.000000167 42 1 -0.000000651 0.000002272 -0.000000311 43 1 0.000000544 0.000002450 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002857 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 0.000000235 RMS 0.000000049 Search for a local minimum. Step number 226 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -2.46D-11 DEPred=-3.34D-11 R= 7.34D-01 Trust test= 7.34D-01 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.94823863D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64403 0.35597 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 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0.00089 -0.00000 -0.00000 0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-6.390360D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584600 5.330265 7.265202 2 9 0 -1.125404 7.963717 3.821195 3 9 0 3.877747 9.621046 3.833809 4 8 0 3.100365 5.639142 4.899508 5 1 0 3.273652 5.388919 3.970145 6 7 0 5.295560 7.402821 0.961026 7 7 0 4.412863 6.002087 2.487231 8 7 0 4.967166 7.072477 3.096495 9 7 0 2.037911 7.548858 8.475191 10 7 0 -0.336802 9.378603 15.477746 11 6 0 4.632021 6.248126 1.207807 12 6 0 5.484384 7.896124 2.171194 13 6 0 4.926704 7.188430 4.545419 14 6 0 3.519855 6.944313 5.056013 15 6 0 2.407646 8.020053 4.911258 16 6 0 1.048162 7.532004 4.566374 17 6 0 0.103998 8.391382 4.139970 18 6 0 0.340310 9.823194 4.264330 19 6 0 1.629426 10.191025 4.202193 20 6 0 2.656489 9.360470 4.347699 21 6 0 3.044770 7.597279 6.287413 22 6 0 2.261834 6.935265 7.351262 23 6 0 0.958146 5.544117 8.847030 24 6 0 1.299519 6.773128 9.341382 25 6 0 0.947515 7.316332 10.666805 26 6 0 0.338488 6.517477 11.643137 27 6 0 0.004464 7.043530 12.880792 28 6 0 0.282818 8.386614 13.160065 29 6 0 0.896253 9.193176 12.195932 30 6 0 1.224871 8.657255 10.959749 31 6 0 -0.060414 8.936569 14.444093 32 1 0 4.301014 5.570795 0.434174 33 1 0 5.970562 8.826959 2.424563 34 1 0 0.817709 6.479377 4.673690 35 1 0 -0.477999 10.458617 4.597180 36 1 0 3.667904 8.390595 6.688355 37 1 0 0.377257 4.763396 9.315529 38 1 0 0.129855 5.472080 11.442502 39 1 0 -0.465912 6.422435 13.634673 40 1 0 1.110115 10.232281 12.419927 41 1 0 1.700005 9.271622 10.204262 42 1 0 5.298552 8.173749 4.816174 43 1 0 5.571020 6.420296 4.982505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112767 0.000000 3 F 5.953469 5.270523 0.000000 4 O 2.826563 4.942016 4.194711 0.000000 5 H 3.703207 5.099360 4.277198 0.977934 0.000000 6 N 7.603247 7.051521 3.896614 4.841600 4.147133 7 N 5.592802 6.024936 3.898268 2.770101 1.967946 8 N 5.644039 6.199911 2.868043 2.964835 2.542759 9 N 2.567434 5.642548 5.405681 4.190624 5.146633 10 N 9.355571 11.768559 12.385575 11.734429 12.703458 11 C 6.842608 6.551411 4.340669 4.042955 3.195921 12 C 6.909477 6.812955 2.884602 4.268631 3.796003 13 C 4.692511 6.144394 2.743050 2.420989 2.510331 14 C 3.351251 4.913491 2.964249 1.379832 1.912845 15 C 3.667890 3.697817 2.425958 2.479663 2.925496 16 C 3.524074 2.337960 3.592672 2.811661 3.146603 17 C 4.618408 1.340128 3.980827 4.138832 4.369249 18 C 5.544358 2.408805 3.569267 5.052489 5.324832 19 C 5.745522 3.563025 2.348516 4.834206 5.081098 20 C 5.089531 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858689 3.287804 2.400765 3.209201 22 C 1.744156 4.999247 4.711377 2.897269 3.853170 23 C 1.714746 5.954382 7.090684 4.492334 5.400895 24 C 2.544337 6.145749 6.715003 4.925365 5.887566 25 C 3.990142 7.181816 7.783816 6.380395 7.346502 26 C 4.704102 8.088100 9.118338 7.340025 8.292384 27 C 6.080045 9.176037 10.173191 8.675126 9.634571 28 C 6.766485 9.453911 10.071067 9.150081 10.118592 29 C 6.301428 8.702579 8.888052 8.409938 9.369523 30 C 4.984771 7.547433 7.664572 7.025169 7.983363 31 C 8.200486 10.720383 11.338242 10.581240 11.550126 32 H 7.355251 6.829641 5.304829 4.624439 3.686684 33 H 7.409138 7.283440 2.645076 4.952329 4.634897 34 H 2.936753 2.589537 4.465346 2.442848 2.777721 35 H 6.137805 2.691804 4.500753 6.010276 6.337972 36 H 3.746803 5.601664 3.115522 3.330551 4.068681 37 H 2.445988 6.533587 8.117847 5.261510 6.111752 38 H 4.425633 8.115926 9.442077 7.187671 8.107188 39 H 6.779940 9.955643 11.187288 9.467576 10.414202 40 H 7.129241 9.169630 9.041837 9.034087 9.976867 41 H 4.917895 7.101908 6.741463 6.579995 7.511057 42 H 5.279828 6.503945 2.253531 3.356069 3.545598 43 H 4.721273 6.969425 3.798879 2.592533 2.714132 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624844 6.143113 0.000000 10 N 15.695936 14.237755 13.665492 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431145 12 C 1.320421 2.198957 1.342420 7.192992 14.599598 13 C 3.609695 2.430551 1.454119 4.890617 12.329523 14 C 4.486901 2.878176 2.439435 3.775236 11.375944 15 C 4.932074 3.737511 3.277560 3.613910 11.001288 16 C 5.572756 4.240836 4.210735 4.032213 11.152852 17 C 6.167273 5.196787 5.145750 4.821203 11.389208 18 C 6.428416 5.860429 5.508001 5.077973 11.242635 19 C 5.632032 5.313739 4.699831 5.040478 11.474501 20 C 4.718754 4.221958 3.484199 4.549809 11.525540 21 C 5.785695 4.342545 3.762044 2.408834 9.953410 22 C 7.089233 5.399680 5.043876 1.299943 8.874827 23 C 9.190049 7.252024 7.174731 2.307193 7.768305 24 C 9.305656 7.567484 7.248438 1.377413 6.864474 25 C 10.635559 8.980050 8.574767 2.458903 5.389582 26 C 11.809483 10.034778 9.735387 3.740009 4.831799 27 C 13.046287 11.337755 10.970948 4.878482 3.509017 28 C 13.225430 11.689852 11.177902 5.072498 2.596077 29 C 12.197639 10.807796 10.191635 4.225053 3.510714 30 C 10.868237 9.433810 8.851387 2.839473 4.834404 31 C 14.588761 13.099158 12.550672 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196228 33 H 2.150754 3.226493 2.129907 7.328669 14.507679 34 H 5.889633 4.234802 4.478538 4.133290 11.245711 35 H 7.476195 6.945003 6.585424 5.462185 10.934948 36 H 6.035500 4.889722 4.040665 2.560895 9.709131 37 H 10.047586 8.027834 8.066938 3.350035 7.731943 38 H 11.843716 9.940922 9.778377 4.093729 5.635768 39 H 13.956255 12.175574 11.874092 5.844503 3.486046 40 H 12.523187 11.289869 10.572964 4.860299 3.488925 41 H 10.092465 8.809201 8.125941 2.464099 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119324 43 H 4.148920 2.782556 2.084950 5.094641 12.401775 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617665 1.516418 0.000000 15 C 4.669380 4.121847 2.677888 1.554084 0.000000 16 C 5.076648 5.054654 3.893785 2.587352 1.485036 17 C 5.804663 5.750644 4.986980 3.821154 2.457552 18 C 6.367278 5.878461 5.296792 4.361677 2.818459 19 C 5.790369 4.924655 4.472742 3.852774 2.412783 20 C 4.842347 3.857262 3.148131 2.661752 1.475208 21 C 5.490170 4.794192 2.596801 1.472554 1.574314 22 C 6.620573 6.175855 3.877935 2.617416 2.674256 23 C 8.505922 8.401520 6.079233 4.784841 4.870483 24 C 8.805466 8.377697 6.027455 4.829450 4.733790 25 C 10.207315 9.648561 7.302168 6.183552 5.979425 26 C 11.287297 10.867318 8.478178 7.327584 7.201204 27 C 12.581952 12.060345 9.681316 8.578752 8.381071 28 C 12.897487 12.167668 9.859688 8.845016 8.525965 29 C 11.973644 11.100840 8.876592 7.932157 7.531733 30 C 10.607211 9.795992 7.550142 6.561647 6.195904 31 C 14.298459 13.507455 11.221010 10.243215 9.889705 32 H 1.080210 3.134448 4.462126 4.884482 5.443160 33 H 3.150011 1.080287 2.876187 4.058923 4.419177 34 H 5.158953 5.481561 4.171696 2.768380 2.226661 35 H 7.438305 6.928331 6.317247 5.342630 3.791066 36 H 5.962893 4.893755 2.760788 2.185908 2.209893 37 H 9.275914 9.324068 7.023689 5.725015 5.841737 38 H 11.208065 10.977436 8.574693 7.378808 7.371407 39 H 13.433030 12.999582 10.596301 9.473758 9.322429 40 H 12.409228 11.385446 9.264947 8.416936 7.934586 41 H 9.933501 8.985749 6.839136 5.935713 5.484804 42 H 4.143983 2.665994 1.087397 2.175500 2.896550 43 H 3.893547 3.176326 1.093718 2.118319 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359983 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726962 4.044955 3.616470 2.649923 22 C 3.095917 4.133876 4.643441 4.573461 3.880562 23 C 4.720574 5.567126 6.300267 6.604459 6.139454 24 C 4.841465 5.576980 5.999954 6.180786 5.785549 25 C 6.105072 6.668345 6.902517 7.107747 6.857856 26 C 7.184252 7.737183 8.085453 8.398161 8.165730 27 C 8.393895 8.844692 9.059953 9.373649 9.231204 28 C 8.669928 9.021868 9.011169 9.236488 9.178263 29 C 7.809784 8.134436 7.975983 8.089073 8.044947 30 C 6.494048 6.916388 6.853503 6.941230 6.801709 31 C 10.038480 10.319845 10.226155 10.455894 10.464149 32 H 5.612705 6.269257 6.959898 6.533137 5.690499 33 H 5.522163 6.127718 6.006411 4.885295 3.868613 34 H 1.082889 2.109503 3.402440 3.828515 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381289 4.359028 3.684826 2.728056 37 H 5.538030 6.326401 7.149653 7.561302 7.141941 38 H 7.236554 7.864474 8.396585 8.771500 8.475829 39 H 9.260541 9.713440 10.000924 10.371325 10.228848 40 H 8.305036 8.541596 8.202055 8.234229 8.265119 41 H 5.936072 6.332274 6.118480 6.072488 5.934820 42 H 4.305816 5.242900 5.254462 4.231886 2.933986 43 H 4.676035 5.872255 6.281387 5.510304 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423266 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097025 4.721652 3.024834 2.507391 1.400824 27 C 7.281672 5.973536 4.407832 3.778585 2.421881 28 C 7.448811 6.305958 5.209427 4.268414 2.793506 29 C 6.486417 5.516683 4.953241 3.764001 2.421446 30 C 5.125067 4.130583 3.771783 2.484877 1.400292 31 C 8.829909 7.726985 6.623693 5.706798 4.231902 32 H 6.320221 7.339356 9.052714 9.475914 10.908693 33 H 4.999398 6.450235 8.783476 8.595304 9.769726 34 H 2.968771 3.076154 4.279158 4.701678 6.052666 35 H 4.842937 5.244584 6.654025 6.264970 6.981862 36 H 1.085542 2.129428 4.483871 3.906917 4.937876 37 H 4.931126 3.482383 1.080023 2.211393 2.944252 38 H 6.291911 4.839885 2.725386 2.734144 2.161374 39 H 8.227234 6.869122 5.071578 4.655328 3.406621 40 H 6.949378 6.155333 5.896403 4.634549 3.406264 41 H 4.466937 3.730124 4.035682 2.673466 2.145541 42 H 2.752525 4.145138 6.480886 6.199316 7.341428 43 H 3.077339 4.102062 6.081188 6.113103 7.381798 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249437 13.639027 12.769220 11.391954 33 H 11.046994 12.169949 12.157111 11.016459 9.767281 34 H 6.986006 8.266568 8.714483 7.997186 6.665093 35 H 8.114477 8.972949 8.842796 7.825020 6.828393 36 H 6.256472 7.319949 7.303551 6.217683 4.927913 37 H 2.914801 4.248422 5.283663 5.309334 4.310922 38 H 1.084729 2.133977 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872800 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083495 42 H 8.599587 9.713023 9.737732 8.653340 7.387298 43 H 8.470705 9.682866 9.934988 9.031934 7.721427 31 32 33 34 35 31 C 0.000000 32 H 15.054179 0.000000 33 H 13.448189 4.165531 0.000000 34 H 10.112846 5.561694 6.092751 0.000000 35 H 9.972597 8.003773 6.997607 4.185577 0.000000 36 H 8.622639 6.889622 4.865446 3.979352 5.083133 37 H 6.626394 9.743009 9.761302 4.968426 7.445120 38 H 4.587857 11.772493 11.255767 6.877834 8.490787 39 H 2.672164 14.060656 13.148251 9.052631 9.897837 40 H 2.673248 13.250267 11.202954 8.612431 7.985530 41 H 4.602988 10.766429 8.885893 6.257979 6.131233 42 H 11.045236 5.193494 2.568673 4.792614 6.215876 43 H 11.294526 4.798113 3.534789 4.763699 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605863 2.255539 0.000000 39 H 8.319461 4.703015 2.462463 0.000000 40 H 6.541025 6.331119 4.957396 4.298186 0.000000 41 H 4.124371 4.781591 4.293615 4.957498 2.485962 42 H 2.492207 7.489582 8.827381 10.679985 8.921750 43 H 3.227051 6.963877 8.499232 10.550098 9.473444 41 42 43 41 H 0.000000 42 H 6.571633 0.000000 43 H 7.097997 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636733 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049165181 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000008 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2966 861. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1653. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2021 768. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 2 cycles NFock= 2 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 0.000001579 -0.000000258 0.000000017 2 9 -0.000000404 -0.000001945 0.000000457 3 9 -0.000001421 0.000001434 -0.000000183 4 8 0.000001108 0.000000826 -0.000000292 5 1 0.000001136 0.000000969 -0.000000220 6 7 -0.000000507 0.000002501 -0.000000403 7 7 0.000000522 0.000001773 -0.000000401 8 7 -0.000000057 0.000002066 -0.000000324 9 7 0.000000371 0.000000018 -0.000000145 10 7 -0.000000198 -0.000002277 0.000000401 11 6 0.000000226 0.000002080 -0.000000315 12 6 -0.000000816 0.000002625 -0.000000458 13 6 0.000000006 0.000002027 -0.000000359 14 6 0.000000143 0.000000717 -0.000000128 15 6 -0.000000362 0.000000278 0.000000228 16 6 -0.000000389 -0.000000604 0.000000040 17 6 -0.000000989 -0.000001044 0.000000210 18 6 -0.000001728 -0.000000986 0.000000423 19 6 -0.000002424 -0.000000259 0.000000288 20 6 -0.000001686 0.000000591 0.000000087 21 6 -0.000000065 0.000000631 -0.000000181 22 6 0.000000440 -0.000000113 -0.000000187 23 6 0.000001581 -0.000001087 -0.000000151 24 6 0.000000728 -0.000000946 0.000000130 25 6 0.000000624 -0.000001061 0.000000127 26 6 0.000001203 -0.000001661 0.000000321 27 6 0.000001125 -0.000001745 0.000000255 28 6 0.000000182 -0.000001639 0.000000348 29 6 -0.000000572 -0.000001277 0.000000361 30 6 -0.000000252 -0.000000688 0.000000253 31 6 -0.000000000 -0.000002073 0.000000184 32 1 0.000000601 0.000001866 -0.000000361 33 1 -0.000001326 0.000002880 -0.000000333 34 1 0.000000493 -0.000000783 0.000000097 35 1 -0.000002098 -0.000001720 0.000000435 36 1 -0.000000546 0.000001027 -0.000000097 37 1 0.000002182 -0.000001332 0.000000025 38 1 0.000001981 -0.000001675 0.000000075 39 1 0.000001613 -0.000002225 0.000000196 40 1 -0.000001161 -0.000001106 0.000000258 41 1 -0.000000757 -0.000000525 0.000000102 42 1 -0.000000639 0.000002286 -0.000000308 43 1 0.000000552 0.000002435 -0.000000472 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002880 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 0.000000335 RMS 0.000000070 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= 4.64D-11 DEPred=-6.39D-12 R=-7.26D+00 Trust test=-7.26D+00 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-6.55857455D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47385 0.52615 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 -0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 -0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 -0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 -0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 -0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 0.00000 -0.00000 0.00000 0.00000 2.04145 R18 2.86561 0.00000 -0.00000 0.00000 0.00000 2.86561 R19 2.05488 0.00000 -0.00000 0.00000 0.00000 2.05488 R20 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 -0.00000 0.00000 0.00000 2.93679 R22 2.78272 -0.00000 -0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 0.00000 -0.00000 0.00000 0.00000 2.80631 R24 2.78774 0.00000 -0.00000 0.00000 0.00000 2.78774 R25 2.97502 -0.00000 0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 0.00000 -0.00000 0.00000 0.00000 2.54363 R27 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 R28 2.75239 -0.00000 -0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 -0.00000 0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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=-5.443921D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584597 5.330264 7.265202 2 9 0 -1.125403 7.963720 3.821192 3 9 0 3.877748 9.621047 3.833811 4 8 0 3.100363 5.639141 4.899506 5 1 0 3.273651 5.388918 3.970144 6 7 0 5.295561 7.402821 0.961026 7 7 0 4.412863 6.002087 2.487231 8 7 0 4.967166 7.072477 3.096496 9 7 0 2.037910 7.548857 8.475190 10 7 0 -0.336800 9.378604 15.477746 11 6 0 4.632022 6.248127 1.207807 12 6 0 5.484385 7.896124 2.171196 13 6 0 4.926703 7.188428 4.545420 14 6 0 3.519854 6.944311 5.056013 15 6 0 2.407646 8.020052 4.911258 16 6 0 1.048162 7.532005 4.566372 17 6 0 0.103999 8.391384 4.139969 18 6 0 0.340311 9.823196 4.264331 19 6 0 1.629427 10.191026 4.202196 20 6 0 2.656490 9.360470 4.347701 21 6 0 3.044769 7.597278 6.287412 22 6 0 2.261833 6.935264 7.351262 23 6 0 0.958144 5.544117 8.847030 24 6 0 1.299517 6.773128 9.341382 25 6 0 0.947515 7.316331 10.666805 26 6 0 0.338493 6.517476 11.643139 27 6 0 0.004470 7.043529 12.880794 28 6 0 0.282819 8.386615 13.160065 29 6 0 0.896248 9.193177 12.195929 30 6 0 1.224865 8.657256 10.959746 31 6 0 -0.060412 8.936570 14.444093 32 1 0 4.301015 5.570796 0.434173 33 1 0 5.970564 8.826959 2.424565 34 1 0 0.817708 6.479378 4.673687 35 1 0 -0.477997 10.458618 4.597182 36 1 0 3.667904 8.390593 6.688356 37 1 0 0.377253 4.763396 9.315528 38 1 0 0.129865 5.472078 11.442506 39 1 0 -0.465902 6.422433 13.634677 40 1 0 1.110106 10.232284 12.419922 41 1 0 1.699995 9.271624 10.204257 42 1 0 5.298552 8.173747 4.816175 43 1 0 5.571019 6.420294 4.982506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112768 0.000000 3 F 5.953470 5.270523 0.000000 4 O 2.826565 4.942016 4.194712 0.000000 5 H 3.703208 5.099359 4.277199 0.977934 0.000000 6 N 7.603248 7.051520 3.896615 4.841600 4.147133 7 N 5.592803 6.024935 3.898269 2.770101 1.967946 8 N 5.644040 6.199911 2.868044 2.964836 2.542759 9 N 2.567434 5.642549 5.405680 4.190624 5.146633 10 N 9.355571 11.768562 12.385573 11.734429 12.703459 11 C 6.842609 6.551410 4.340670 4.042955 3.195921 12 C 6.909478 6.812954 2.884602 4.268631 3.796003 13 C 4.692512 6.144394 2.743051 2.420989 2.510331 14 C 3.351251 4.913491 2.964250 1.379832 1.912845 15 C 3.667891 3.697817 2.425958 2.479664 2.925496 16 C 3.524075 2.337960 3.592673 2.811661 3.146603 17 C 4.618409 1.340128 3.980827 4.138832 4.369249 18 C 5.544358 2.408805 3.569268 5.052489 5.324833 19 C 5.745522 3.563025 2.348516 4.834206 5.081098 20 C 5.089532 4.065813 1.350353 3.788113 4.036913 21 C 2.868366 4.858689 3.287804 2.400765 3.209201 22 C 1.744156 4.999248 4.711377 2.897270 3.853170 23 C 1.714746 5.954384 7.090684 4.492335 5.400896 24 C 2.544337 6.145751 6.715002 4.925366 5.887567 25 C 3.990143 7.181818 7.783815 6.380396 7.346503 26 C 4.704103 8.088107 9.118338 7.340026 8.292385 27 C 6.080046 9.176043 10.173190 8.675126 9.634572 28 C 6.766485 9.453914 10.071065 9.150082 10.118593 29 C 6.301428 8.702578 8.888050 8.409939 9.369524 30 C 4.984771 7.547431 7.664570 7.025170 7.983364 31 C 8.200486 10.720386 11.338240 10.581241 11.550126 32 H 7.355252 6.829640 5.304831 4.624439 3.686685 33 H 7.409139 7.283439 2.645076 4.952329 4.634897 34 H 2.936755 2.589537 4.465346 2.442848 2.777720 35 H 6.137804 2.691804 4.500753 6.010276 6.337973 36 H 3.746803 5.601664 3.115522 3.330551 4.068681 37 H 2.445988 6.533589 8.117848 5.261512 6.111754 38 H 4.425633 8.115936 9.442077 7.187671 8.107189 39 H 6.779941 9.955652 11.187288 9.467576 10.414203 40 H 7.129241 9.169626 9.041833 9.034087 9.976867 41 H 4.917894 7.101902 6.741460 6.579996 7.511057 42 H 5.279828 6.503945 2.253531 3.356069 3.545598 43 H 4.721274 6.969425 3.798880 2.592534 2.714132 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624844 6.143112 0.000000 10 N 15.695935 14.237755 13.665490 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431145 12 C 1.320421 2.198957 1.342420 7.192992 14.599597 13 C 3.609695 2.430551 1.454119 4.890617 12.329521 14 C 4.486901 2.878176 2.439435 3.775236 11.375943 15 C 4.932074 3.737511 3.277560 3.613910 11.001287 16 C 5.572755 4.240836 4.210735 4.032214 11.152853 17 C 6.167273 5.196787 5.145750 4.821204 11.389210 18 C 6.428416 5.860430 5.508001 5.077971 11.242634 19 C 5.632034 5.313740 4.699832 5.040476 11.474498 20 C 4.718755 4.221959 3.484200 4.549808 11.525538 21 C 5.785695 4.342545 3.762044 2.408834 9.953410 22 C 7.089233 5.399681 5.043876 1.299943 8.874827 23 C 9.190050 7.252025 7.174732 2.307193 7.768306 24 C 9.305657 7.567484 7.248438 1.377413 6.864474 25 C 10.635559 8.980051 8.574767 2.458903 5.389582 26 C 11.809483 10.034779 9.735387 3.740009 4.831799 27 C 13.046287 11.337756 10.970947 4.878482 3.509017 28 C 13.225429 11.689852 11.177902 5.072498 2.596077 29 C 12.197638 10.807796 10.191635 4.225054 3.510714 30 C 10.868237 9.433810 8.851386 2.839473 4.834404 31 C 14.588760 13.099158 12.550671 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196228 33 H 2.150754 3.226493 2.129907 7.328668 14.507677 34 H 5.889632 4.234801 4.478537 4.133292 11.245714 35 H 7.476195 6.945004 6.585424 5.462184 10.934946 36 H 6.035500 4.889722 4.040664 2.560894 9.709130 37 H 10.047588 8.027836 8.066939 3.350036 7.731943 38 H 11.843716 9.940923 9.778377 4.093729 5.635768 39 H 13.956255 12.175574 11.874091 5.844503 3.486046 40 H 12.523186 11.289868 10.572964 4.860299 3.488925 41 H 10.092464 8.809201 8.125941 2.464100 5.654172 42 H 3.931476 3.305228 2.068794 4.940715 12.119322 43 H 4.148920 2.782557 2.084950 5.094640 12.401774 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617665 1.516418 0.000000 15 C 4.669380 4.121847 2.677888 1.554085 0.000000 16 C 5.076647 5.054653 3.893785 2.587352 1.485036 17 C 5.804663 5.750644 4.986980 3.821154 2.457552 18 C 6.367278 5.878462 5.296792 4.361677 2.818460 19 C 5.790370 4.924656 4.472743 3.852775 2.412783 20 C 4.842348 3.857262 3.148131 2.661753 1.475209 21 C 5.490170 4.794192 2.596801 1.472554 1.574314 22 C 6.620573 6.175855 3.877935 2.617416 2.674256 23 C 8.505923 8.401521 6.079233 4.784842 4.870484 24 C 8.805467 8.377697 6.027455 4.829450 4.733790 25 C 10.207315 9.648561 7.302168 6.183552 5.979425 26 C 11.287298 10.867318 8.478176 7.327583 7.201205 27 C 12.581952 12.060344 9.681314 8.578751 8.381072 28 C 12.897487 12.167667 9.859687 8.845015 8.525965 29 C 11.973644 11.100839 8.876592 7.932156 7.531731 30 C 10.607211 9.795991 7.550142 6.561647 6.195903 31 C 14.298458 13.507454 11.221009 10.243214 9.889704 32 H 1.080210 3.134448 4.462126 4.884482 5.443160 33 H 3.150011 1.080287 2.876187 4.058923 4.419176 34 H 5.158952 5.481560 4.171696 2.768380 2.226661 35 H 7.438305 6.928332 6.317247 5.342630 3.791066 36 H 5.962893 4.893755 2.760788 2.185908 2.209893 37 H 9.275916 9.324069 7.023689 5.725015 5.841738 38 H 11.208066 10.977436 8.574691 7.378807 7.371409 39 H 13.433030 12.999580 10.596299 9.473758 9.322431 40 H 12.409227 11.385445 9.264948 8.416936 7.934583 41 H 9.933500 8.985749 6.839137 5.935713 5.484801 42 H 4.143983 2.665994 1.087397 2.175500 2.896549 43 H 3.893547 3.176326 1.093718 2.118319 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726962 4.044955 3.616470 2.649923 22 C 3.095918 4.133876 4.643440 4.573460 3.880562 23 C 4.720575 5.567128 6.300266 6.604458 6.139454 24 C 4.841466 5.576981 5.999953 6.180785 5.785549 25 C 6.105074 6.668346 6.902516 7.107745 6.857855 26 C 7.184256 7.737188 8.085456 8.398162 8.165730 27 C 8.393898 8.844696 9.059954 9.373649 9.231204 28 C 8.669929 9.021869 9.011168 9.236486 9.178261 29 C 7.809783 8.134434 7.975978 8.089068 8.044944 30 C 6.494047 6.916386 6.853498 6.941225 6.801706 31 C 10.038481 10.319846 10.226154 10.455891 10.464147 32 H 5.612705 6.269257 6.959899 6.533139 5.690500 33 H 5.522162 6.127717 6.006411 4.885296 3.868613 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330643 36 H 3.478942 4.381289 4.359027 3.684825 2.728055 37 H 5.538032 6.326403 7.149652 7.561301 7.141941 38 H 7.236560 7.864481 8.396589 8.771503 8.475831 39 H 9.260546 9.713446 10.000928 10.371326 10.228848 40 H 8.305034 8.541591 8.202048 8.234222 8.265115 41 H 5.936069 6.332268 6.118471 6.072480 5.934815 42 H 4.305815 5.242900 5.254461 4.231886 2.933986 43 H 4.676035 5.872255 6.281387 5.510305 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423266 0.000000 24 C 3.612735 2.216510 1.367987 0.000000 25 C 4.863793 3.586847 2.540165 1.475033 0.000000 26 C 6.097025 4.721652 3.024835 2.507391 1.400824 27 C 7.281672 5.973537 4.407833 3.778585 2.421881 28 C 7.448810 6.305958 5.209427 4.268414 2.793506 29 C 6.486417 5.516683 4.953241 3.764001 2.421446 30 C 5.125066 4.130583 3.771783 2.484877 1.400292 31 C 8.829909 7.726985 6.623693 5.706798 4.231902 32 H 6.320221 7.339356 9.052715 9.475915 10.908694 33 H 4.999398 6.450235 8.783476 8.595304 9.769725 34 H 2.968772 3.076156 4.279162 4.701681 6.052669 35 H 4.842936 5.244583 6.654024 6.264969 6.981860 36 H 1.085542 2.129428 4.483871 3.906917 4.937875 37 H 4.931127 3.482383 1.080023 2.211393 2.944253 38 H 6.291910 4.839885 2.725387 2.734144 2.161374 39 H 8.227234 6.869122 5.071579 4.655328 3.406621 40 H 6.949378 6.155333 5.896403 4.634549 3.406264 41 H 4.466937 3.730124 4.035681 2.673466 2.145541 42 H 2.752525 4.145138 6.480886 6.199315 7.341427 43 H 3.077339 4.102062 6.081188 6.113103 7.381797 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926387 13.249438 13.639027 12.769220 11.391954 33 H 11.046992 12.169948 12.157109 11.016458 9.767280 34 H 6.986012 8.266573 8.714486 7.997187 6.665093 35 H 8.114479 8.972951 8.842794 7.825014 6.828387 36 H 6.256471 7.319947 7.303550 6.217683 4.927913 37 H 2.914802 4.248423 5.283663 5.309334 4.310921 38 H 1.084729 2.133977 3.386433 3.873186 3.402565 39 H 2.149955 1.084135 2.154960 3.406241 3.874066 40 H 3.872800 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083495 42 H 8.599585 9.713021 9.737730 8.653339 7.387298 43 H 8.470703 9.682864 9.934987 9.031935 7.721428 31 32 33 34 35 31 C 0.000000 32 H 15.054180 0.000000 33 H 13.448187 4.165531 0.000000 34 H 10.112849 5.561692 6.092750 0.000000 35 H 9.972596 8.003774 6.997608 4.185577 0.000000 36 H 8.622638 6.889622 4.865446 3.979353 5.083132 37 H 6.626394 9.743011 9.761303 4.968429 7.445119 38 H 4.587857 11.772495 11.255765 6.877841 8.490792 39 H 2.672164 14.060657 13.148249 9.052638 9.897841 40 H 2.673248 13.250266 11.202952 8.612430 7.985522 41 H 4.602988 10.766428 8.885893 6.257977 6.131223 42 H 11.045234 5.193493 2.568673 4.792614 6.215876 43 H 11.294525 4.798113 3.534789 4.763699 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605861 2.255541 0.000000 39 H 8.319458 4.703016 2.462463 0.000000 40 H 6.541025 6.331119 4.957397 4.298185 0.000000 41 H 4.124372 4.781590 4.293615 4.957498 2.485962 42 H 2.492207 7.489583 8.827378 10.679982 8.921750 43 H 3.227050 6.963878 8.499229 10.550094 9.473446 41 42 43 41 H 0.000000 42 H 6.571634 0.000000 43 H 7.098000 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256890 0.0636733 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7048272082 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1134. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2016 776. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 100. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2492 2415. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 3 cycles NFock= 3 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 0.000001582 -0.000000476 -0.000000150 2 9 -0.000000640 -0.000001990 0.000000402 3 9 -0.000001779 0.000001366 -0.000000080 4 8 0.000001114 0.000000807 -0.000000297 5 1 0.000001127 0.000000948 -0.000000226 6 7 -0.000000517 0.000002518 -0.000000343 7 7 0.000000516 0.000001804 -0.000000339 8 7 -0.000000028 0.000002142 -0.000000343 9 7 0.000000113 -0.000000196 0.000000120 10 7 -0.000000226 -0.000002246 0.000000454 11 6 0.000000232 0.000002089 -0.000000385 12 6 -0.000000816 0.000002556 -0.000000420 13 6 0.000000009 0.000002057 -0.000000359 14 6 0.000000123 0.000000852 -0.000000211 15 6 -0.000000461 0.000000499 0.000000044 16 6 -0.000000156 -0.000000597 0.000000160 17 6 -0.000000888 -0.000001362 0.000000336 18 6 -0.000001818 -0.000000869 0.000000295 19 6 -0.000001849 -0.000000310 0.000000284 20 6 -0.000001584 0.000000501 0.000000034 21 6 -0.000000040 0.000000698 -0.000000270 22 6 0.000000449 -0.000000007 0.000000025 23 6 0.000001629 -0.000000846 0.000000035 24 6 0.000000846 -0.000000692 0.000000062 25 6 0.000000636 -0.000001077 0.000000082 26 6 0.000001292 -0.000001502 0.000000022 27 6 0.000000997 -0.000002028 0.000000154 28 6 0.000000199 -0.000001686 0.000000251 29 6 -0.000000352 -0.000001145 0.000000105 30 6 -0.000000220 -0.000001010 0.000000140 31 6 -0.000000074 -0.000001943 0.000000506 32 1 0.000000597 0.000001864 -0.000000367 33 1 -0.000001350 0.000002833 -0.000000347 34 1 0.000000477 -0.000000739 0.000000088 35 1 -0.000002250 -0.000001609 0.000000513 36 1 -0.000000564 0.000000992 -0.000000088 37 1 0.000002185 -0.000001361 0.000000009 38 1 0.000001922 -0.000001648 0.000000094 39 1 0.000001527 -0.000002219 0.000000258 40 1 -0.000001122 -0.000001057 0.000000336 41 1 -0.000000750 -0.000000562 0.000000212 42 1 -0.000000660 0.000002228 -0.000000321 43 1 0.000000572 0.000002424 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002833 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 0.000000222 RMS 0.000000049 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= -3.23D-11 DEPred=-5.44D-12 R= 5.93D+00 Trust test= 5.93D+00 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-3.96854315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53617 0.46383 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 -0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 -0.00000 -0.00000 2.74789 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-0.00131 D109 0.00089 -0.00000 -0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.818295D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584600 5.330264 7.265202 2 9 0 -1.125403 7.963720 3.821195 3 9 0 3.877748 9.621047 3.833810 4 8 0 3.100364 5.639142 4.899507 5 1 0 3.273651 5.388918 3.970144 6 7 0 5.295560 7.402821 0.961026 7 7 0 4.412862 6.002087 2.487230 8 7 0 4.967166 7.072477 3.096495 9 7 0 2.037911 7.548857 8.475190 10 7 0 -0.336803 9.378604 15.477745 11 6 0 4.632020 6.248127 1.207807 12 6 0 5.484384 7.896124 2.171194 13 6 0 4.926704 7.188429 4.545419 14 6 0 3.519855 6.944312 5.056013 15 6 0 2.407647 8.020053 4.911259 16 6 0 1.048163 7.532005 4.566374 17 6 0 0.103999 8.391384 4.139971 18 6 0 0.340311 9.823196 4.264332 19 6 0 1.629427 10.191026 4.202196 20 6 0 2.656490 9.360470 4.347700 21 6 0 3.044770 7.597278 6.287413 22 6 0 2.261834 6.935264 7.351262 23 6 0 0.958146 5.544117 8.847030 24 6 0 1.299519 6.773128 9.341382 25 6 0 0.947515 7.316331 10.666804 26 6 0 0.338491 6.517476 11.643138 27 6 0 0.004468 7.043529 12.880793 28 6 0 0.282817 8.386615 13.160064 29 6 0 0.896249 9.193177 12.195929 30 6 0 1.224867 8.657256 10.959747 31 6 0 -0.060414 8.936570 14.444092 32 1 0 4.301012 5.570796 0.434173 33 1 0 5.970564 8.826958 2.424564 34 1 0 0.817709 6.479378 4.673690 35 1 0 -0.477997 10.458618 4.597182 36 1 0 3.667905 8.390593 6.688356 37 1 0 0.377256 4.763395 9.315529 38 1 0 0.129862 5.472078 11.442505 39 1 0 -0.465906 6.422433 13.634675 40 1 0 1.110108 10.232283 12.419923 41 1 0 1.699998 9.271624 10.204258 42 1 0 5.298552 8.173747 4.816174 43 1 0 5.571020 6.420294 4.982505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112768 0.000000 3 F 5.953470 5.270523 0.000000 4 O 2.826564 4.942016 4.194711 0.000000 5 H 3.703208 5.099359 4.277199 0.977934 0.000000 6 N 7.603247 7.051521 3.896615 4.841600 4.147133 7 N 5.592802 6.024935 3.898268 2.770101 1.967946 8 N 5.644039 6.199911 2.868043 2.964835 2.542759 9 N 2.567434 5.642547 5.405681 4.190624 5.146633 10 N 9.355571 11.768558 12.385574 11.734429 12.703459 11 C 6.842608 6.551410 4.340669 4.042954 3.195921 12 C 6.909477 6.812955 2.884602 4.268631 3.796003 13 C 4.692511 6.144394 2.743051 2.420989 2.510331 14 C 3.351251 4.913491 2.964250 1.379832 1.912845 15 C 3.667891 3.697817 2.425958 2.479664 2.925496 16 C 3.524075 2.337960 3.592673 2.811661 3.146603 17 C 4.618409 1.340128 3.980827 4.138832 4.369249 18 C 5.544359 2.408805 3.569267 5.052489 5.324833 19 C 5.745522 3.563025 2.348516 4.834206 5.081098 20 C 5.089532 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858689 3.287805 2.400765 3.209201 22 C 1.744156 4.999247 4.711377 2.897269 3.853170 23 C 1.714746 5.954383 7.090685 4.492334 5.400895 24 C 2.544337 6.145748 6.715003 4.925365 5.887566 25 C 3.990143 7.181815 7.783816 6.380395 7.346502 26 C 4.704103 8.088102 9.118338 7.340026 8.292385 27 C 6.080046 9.176038 10.173190 8.675126 9.634572 28 C 6.766485 9.453910 10.071066 9.150081 10.118592 29 C 6.301428 8.702575 8.888051 8.409939 9.369523 30 C 4.984771 7.547429 7.664571 7.025170 7.983364 31 C 8.200486 10.720381 11.338241 10.581241 11.550126 32 H 7.355251 6.829640 5.304829 4.624439 3.686684 33 H 7.409139 7.283441 2.645077 4.952329 4.634897 34 H 2.936754 2.589537 4.465346 2.442848 2.777721 35 H 6.137805 2.691804 4.500753 6.010276 6.337973 36 H 3.746803 5.601664 3.115523 3.330551 4.068681 37 H 2.445988 6.533587 8.117848 5.261511 6.111753 38 H 4.425633 8.115930 9.442077 7.187671 8.107188 39 H 6.779940 9.955646 11.187288 9.467576 10.414202 40 H 7.129241 9.169624 9.041835 9.034087 9.976867 41 H 4.917894 7.101901 6.741462 6.579995 7.511056 42 H 5.279828 6.503945 2.253531 3.356069 3.545598 43 H 4.721273 6.969425 3.798880 2.592534 2.714133 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624844 6.143113 0.000000 10 N 15.695935 14.237755 13.665491 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431145 12 C 1.320421 2.198957 1.342420 7.192992 14.599598 13 C 3.609695 2.430551 1.454119 4.890617 12.329523 14 C 4.486901 2.878175 2.439435 3.775236 11.375943 15 C 4.932074 3.737510 3.277560 3.613909 11.001287 16 C 5.572756 4.240836 4.210735 4.032212 11.152851 17 C 6.167273 5.196787 5.145750 4.821202 11.389207 18 C 6.428416 5.860429 5.508001 5.077971 11.242632 19 C 5.632033 5.313739 4.699832 5.040476 11.474498 20 C 4.718755 4.221958 3.484200 4.549809 11.525538 21 C 5.785695 4.342544 3.762044 2.408834 9.953410 22 C 7.089233 5.399680 5.043876 1.299943 8.874827 23 C 9.190049 7.252024 7.174731 2.307193 7.768306 24 C 9.305656 7.567484 7.248438 1.377413 6.864474 25 C 10.635559 8.980050 8.574767 2.458903 5.389582 26 C 11.809483 10.034778 9.735387 3.740009 4.831799 27 C 13.046287 11.337755 10.970948 4.878482 3.509017 28 C 13.225430 11.689851 11.177902 5.072498 2.596077 29 C 12.197638 10.807796 10.191635 4.225054 3.510714 30 C 10.868237 9.433810 8.851387 2.839473 4.834404 31 C 14.588760 13.099157 12.550671 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196228 33 H 2.150754 3.226493 2.129907 7.328669 14.507678 34 H 5.889633 4.234801 4.478538 4.133290 11.245711 35 H 7.476195 6.945003 6.585424 5.462184 10.934945 36 H 6.035500 4.889721 4.040664 2.560894 9.709131 37 H 10.047587 8.027835 8.066939 3.350036 7.731943 38 H 11.843716 9.940922 9.778377 4.093729 5.635768 39 H 13.956255 12.175574 11.874092 5.844503 3.486046 40 H 12.523186 11.289868 10.572964 4.860299 3.488925 41 H 10.092465 8.809201 8.125942 2.464100 5.654173 42 H 3.931476 3.305228 2.068794 4.940715 12.119324 43 H 4.148920 2.782557 2.084950 5.094641 12.401776 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617665 1.516418 0.000000 15 C 4.669380 4.121847 2.677888 1.554085 0.000000 16 C 5.076647 5.054654 3.893785 2.587352 1.485036 17 C 5.804663 5.750644 4.986980 3.821154 2.457553 18 C 6.367278 5.878462 5.296792 4.361677 2.818460 19 C 5.790369 4.924656 4.472742 3.852775 2.412783 20 C 4.842347 3.857262 3.148131 2.661753 1.475209 21 C 5.490170 4.794192 2.596800 1.472554 1.574314 22 C 6.620572 6.175855 3.877935 2.617416 2.674256 23 C 8.505922 8.401520 6.079233 4.784841 4.870483 24 C 8.805466 8.377697 6.027455 4.829450 4.733790 25 C 10.207314 9.648561 7.302168 6.183552 5.979424 26 C 11.287297 10.867318 8.478177 7.327583 7.201204 27 C 12.581952 12.060344 9.681315 8.578751 8.381071 28 C 12.897486 12.167668 9.859688 8.845015 8.525964 29 C 11.973643 11.100840 8.876592 7.932156 7.531731 30 C 10.607211 9.795992 7.550142 6.561648 6.195902 31 C 14.298458 13.507455 11.221010 10.243215 9.889704 32 H 1.080210 3.134448 4.462126 4.884481 5.443159 33 H 3.150011 1.080287 2.876187 4.058923 4.419177 34 H 5.158952 5.481561 4.171696 2.768380 2.226661 35 H 7.438304 6.928332 6.317247 5.342630 3.791067 36 H 5.962893 4.893755 2.760788 2.185908 2.209893 37 H 9.275915 9.324068 7.023689 5.725015 5.841737 38 H 11.208065 10.977436 8.574692 7.378807 7.371408 39 H 13.433030 12.999581 10.596300 9.473758 9.322430 40 H 12.409227 11.385445 9.264948 8.416936 7.934583 41 H 9.933500 8.985749 6.839137 5.935713 5.484801 42 H 4.143983 2.665994 1.087397 2.175500 2.896549 43 H 3.893547 3.176326 1.093718 2.118319 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726962 4.044955 3.616470 2.649923 22 C 3.095917 4.133876 4.643440 4.573461 3.880562 23 C 4.720574 5.567127 6.300266 6.604458 6.139454 24 C 4.841465 5.576979 5.999953 6.180785 5.785549 25 C 6.105072 6.668344 6.902515 7.107745 6.857855 26 C 7.184253 7.737185 8.085454 8.398161 8.165730 27 C 8.393895 8.844692 9.059952 9.373648 9.231203 28 C 8.669927 9.021867 9.011167 9.236486 9.178261 29 C 7.809781 8.134432 7.975978 8.089068 8.044945 30 C 6.494046 6.916384 6.853498 6.941226 6.801707 31 C 10.038479 10.319843 10.226153 10.455891 10.464148 32 H 5.612705 6.269256 6.959898 6.533138 5.690499 33 H 5.522163 6.127718 6.006412 4.885297 3.868614 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330643 36 H 3.478942 4.381289 4.359028 3.684826 2.728056 37 H 5.538031 6.326402 7.149652 7.561301 7.141941 38 H 7.236556 7.864477 8.396587 8.771501 8.475830 39 H 9.260542 9.713442 10.000925 10.371325 10.228847 40 H 8.305033 8.541590 8.202048 8.234223 8.265115 41 H 5.936068 6.332268 6.118472 6.072482 5.934816 42 H 4.305815 5.242900 5.254461 4.231886 2.933985 43 H 4.676035 5.872255 6.281387 5.510304 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423266 0.000000 24 C 3.612735 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097025 4.721652 3.024834 2.507391 1.400824 27 C 7.281672 5.973536 4.407833 3.778585 2.421881 28 C 7.448811 6.305958 5.209427 4.268414 2.793506 29 C 6.486417 5.516683 4.953241 3.764001 2.421446 30 C 5.125067 4.130583 3.771783 2.484877 1.400292 31 C 8.829909 7.726985 6.623693 5.706798 4.231902 32 H 6.320220 7.339356 9.052714 9.475914 10.908693 33 H 4.999398 6.450235 8.783476 8.595305 9.769726 34 H 2.968772 3.076154 4.279159 4.701679 6.052666 35 H 4.842937 5.244583 6.654024 6.264969 6.981859 36 H 1.085542 2.129428 4.483871 3.906917 4.937876 37 H 4.931126 3.482383 1.080023 2.211393 2.944253 38 H 6.291911 4.839885 2.725387 2.734144 2.161374 39 H 8.227234 6.869122 5.071579 4.655328 3.406621 40 H 6.949378 6.155333 5.896403 4.634549 3.406264 41 H 4.466937 3.730124 4.035681 2.673466 2.145541 42 H 2.752525 4.145138 6.480886 6.199315 7.341428 43 H 3.077338 4.102062 6.081188 6.113103 7.381798 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249437 13.639026 12.769219 11.391953 33 H 11.046993 12.169949 12.157110 11.016459 9.767281 34 H 6.986008 8.266569 8.714483 7.997184 6.665091 35 H 8.114477 8.972949 8.842793 7.825014 6.828388 36 H 6.256471 7.319948 7.303551 6.217683 4.927913 37 H 2.914802 4.248422 5.283663 5.309334 4.310922 38 H 1.084729 2.133977 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872800 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083495 42 H 8.599586 9.713022 9.737731 8.653340 7.387298 43 H 8.470705 9.682866 9.934988 9.031935 7.721429 31 32 33 34 35 31 C 0.000000 32 H 15.054179 0.000000 33 H 13.448188 4.165531 0.000000 34 H 10.112846 5.561693 6.092751 0.000000 35 H 9.972594 8.003773 6.997608 4.185577 0.000000 36 H 8.622639 6.889621 4.865447 3.979352 5.083133 37 H 6.626394 9.743009 9.761303 4.968427 7.445120 38 H 4.587857 11.772493 11.255766 6.877837 8.490789 39 H 2.672164 14.060656 13.148250 9.052633 9.897839 40 H 2.673248 13.250265 11.202954 8.612428 7.985522 41 H 4.602988 10.766428 8.885894 6.257975 6.131225 42 H 11.045235 5.193493 2.568674 4.792614 6.215876 43 H 11.294526 4.798113 3.534788 4.763699 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605862 2.255540 0.000000 39 H 8.319459 4.703016 2.462463 0.000000 40 H 6.541025 6.331119 4.957397 4.298186 0.000000 41 H 4.124372 4.781591 4.293615 4.957498 2.485962 42 H 2.492207 7.489582 8.827380 10.679983 8.921750 43 H 3.227050 6.963878 8.499230 10.550096 9.473446 41 42 43 41 H 0.000000 42 H 6.571634 0.000000 43 H 7.098000 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636733 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049175153 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2654 603. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3102 504. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 1 cycles NFock= 1 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 0.000001516 -0.000000526 -0.000000167 2 9 -0.000000708 -0.000002002 0.000000309 3 9 -0.000001886 0.000001363 0.000000049 4 8 0.000001115 0.000000769 -0.000000285 5 1 0.000001147 0.000000945 -0.000000239 6 7 -0.000000532 0.000002515 -0.000000281 7 7 0.000000559 0.000001767 -0.000000363 8 7 -0.000000059 0.000002222 -0.000000346 9 7 0.000000129 -0.000000285 0.000000198 10 7 -0.000000137 -0.000002204 0.000000507 11 6 0.000000312 0.000002071 -0.000000453 12 6 -0.000000848 0.000002549 -0.000000414 13 6 -0.000000008 0.000002041 -0.000000340 14 6 0.000000113 0.000000964 -0.000000271 15 6 -0.000000533 0.000000547 -0.000000043 16 6 -0.000000074 -0.000000601 0.000000190 17 6 -0.000000822 -0.000001476 0.000000365 18 6 -0.000001837 -0.000000830 0.000000293 19 6 -0.000001685 -0.000000350 0.000000321 20 6 -0.000001550 0.000000489 -0.000000053 21 6 -0.000000044 0.000000706 -0.000000227 22 6 0.000000426 0.000000057 0.000000025 23 6 0.000001596 -0.000000810 0.000000074 24 6 0.000000901 -0.000000646 0.000000034 25 6 0.000000622 -0.000001090 0.000000061 26 6 0.000001355 -0.000001500 0.000000072 27 6 0.000001106 -0.000001899 0.000000242 28 6 0.000000181 -0.000001659 0.000000338 29 6 -0.000000483 -0.000001199 0.000000195 30 6 -0.000000328 -0.000000995 0.000000133 31 6 -0.000000069 -0.000002088 0.000000216 32 1 0.000000615 0.000001860 -0.000000366 33 1 -0.000001377 0.000002828 -0.000000348 34 1 0.000000472 -0.000000718 0.000000050 35 1 -0.000002307 -0.000001570 0.000000542 36 1 -0.000000565 0.000000995 -0.000000078 37 1 0.000002175 -0.000001365 0.000000001 38 1 0.000001962 -0.000001671 0.000000115 39 1 0.000001593 -0.000002227 0.000000246 40 1 -0.000001156 -0.000001072 0.000000301 41 1 -0.000000795 -0.000000542 0.000000190 42 1 -0.000000660 0.000002218 -0.000000322 43 1 0.000000569 0.000002417 -0.000000470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002828 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 0.000000318 RMS 0.000000090 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= -8.64D-12 DEPred=-1.82D-12 R= 4.75D+00 Trust test= 4.75D+00 RLast= 5.89D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.40214552D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40638 0.59362 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 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-0.00000 -0.00131 D109 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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=-6.856832D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584585 5.330270 7.265198 2 9 0 -1.125405 7.963716 3.821177 3 9 0 3.877743 9.621048 3.833806 4 8 0 3.100360 5.639144 4.899507 5 1 0 3.273655 5.388918 3.970147 6 7 0 5.295571 7.402816 0.961032 7 7 0 4.412875 6.002082 2.487238 8 7 0 4.967170 7.072477 3.096502 9 7 0 2.037903 7.548860 8.475189 10 7 0 -0.336776 9.378595 15.477758 11 6 0 4.632037 6.248119 1.207815 12 6 0 5.484387 7.896124 2.171200 13 6 0 4.926700 7.188433 4.545425 14 6 0 3.519849 6.944315 5.056013 15 6 0 2.407641 8.020055 4.911254 16 6 0 1.048159 7.532005 4.566365 17 6 0 0.103995 8.391382 4.139958 18 6 0 0.340305 9.823195 4.264318 19 6 0 1.629421 10.191026 4.202186 20 6 0 2.656485 9.360471 4.347694 21 6 0 3.044761 7.597283 6.287410 22 6 0 2.261823 6.935269 7.351259 23 6 0 0.958134 5.544122 8.847026 24 6 0 1.299510 6.773131 9.341380 25 6 0 0.947512 7.316332 10.666805 26 6 0 0.338489 6.517477 11.643138 27 6 0 0.004472 7.043527 12.880796 28 6 0 0.282828 8.386611 13.160071 29 6 0 0.896259 9.193173 12.195935 30 6 0 1.224870 8.657255 10.959750 31 6 0 -0.060395 8.936563 14.444102 32 1 0 4.301037 5.570783 0.434182 33 1 0 5.970561 8.826962 2.424569 34 1 0 0.817706 6.479378 4.673681 35 1 0 -0.478005 10.458617 4.597164 36 1 0 3.667894 8.390599 6.688354 37 1 0 0.377244 4.763401 9.315525 38 1 0 0.129855 5.472080 11.442502 39 1 0 -0.465901 6.422430 13.634678 40 1 0 1.110123 10.232278 12.419931 41 1 0 1.700001 9.271623 10.204262 42 1 0 5.298546 8.173753 4.816179 43 1 0 5.571016 6.420301 4.982516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112765 0.000000 3 F 5.953470 5.270522 0.000000 4 O 2.826565 4.942016 4.194711 0.000000 5 H 3.703209 5.099364 4.277199 0.977934 0.000000 6 N 7.603247 7.051523 3.896616 4.841598 4.147131 7 N 5.592804 6.024944 3.898272 2.770101 1.967946 8 N 5.644040 6.199914 2.868045 2.964835 2.542758 9 N 2.567434 5.642557 5.405683 4.190624 5.146634 10 N 9.355571 11.768589 12.385579 11.734427 12.703458 11 C 6.842609 6.551418 4.340673 4.042954 3.195920 12 C 6.909477 6.812954 2.884601 4.268630 3.796001 13 C 4.692512 6.144394 2.743051 2.420989 2.510330 14 C 3.351251 4.913491 2.964250 1.379832 1.912845 15 C 3.667890 3.697818 2.425958 2.479664 2.925499 16 C 3.524073 2.337960 3.592672 2.811661 3.146607 17 C 4.618406 1.340128 3.980827 4.138832 4.369253 18 C 5.544356 2.408805 3.569267 5.052489 5.324837 19 C 5.745520 3.563025 2.348516 4.834205 5.081101 20 C 5.089530 4.065813 1.350353 3.788113 4.036914 21 C 2.868366 4.858689 3.287805 2.400765 3.209202 22 C 1.744156 4.999250 4.711378 2.897270 3.853171 23 C 1.714746 5.954388 7.090686 4.492334 5.400896 24 C 2.544337 6.145759 6.715005 4.925365 5.887567 25 C 3.990142 7.181832 7.783819 6.380395 7.346502 26 C 4.704102 8.088119 9.118341 7.340025 8.292385 27 C 6.080046 9.176059 10.173194 8.675125 9.634571 28 C 6.766485 9.453935 10.071071 9.150080 10.118592 29 C 6.301428 8.702601 8.888056 8.409937 9.369524 30 C 4.984771 7.547450 7.664575 7.025169 7.983364 31 C 8.200486 10.720410 11.338246 10.581239 11.550126 32 H 7.355252 6.829652 5.304834 4.624438 3.686684 33 H 7.409138 7.283436 2.645072 4.952328 4.634895 34 H 2.936752 2.589537 4.465345 2.442847 2.777724 35 H 6.137803 2.691804 4.500753 6.010277 6.337977 36 H 3.746803 5.601665 3.115524 3.330551 4.068681 37 H 2.445988 6.533592 8.117849 5.261511 6.111754 38 H 4.425633 8.115943 9.442080 7.187670 8.107188 39 H 6.779940 9.955667 11.187292 9.467575 10.414202 40 H 7.129241 9.169653 9.041840 9.034086 9.976867 41 H 4.917894 7.101923 6.741466 6.579995 7.511057 42 H 5.279829 6.503944 2.253530 3.356070 3.545597 43 H 4.721274 6.969426 3.798880 2.592535 2.714131 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624845 6.143112 0.000000 10 N 15.695934 14.237754 13.665487 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431146 12 C 1.320421 2.198957 1.342420 7.192991 14.599594 13 C 3.609695 2.430551 1.454119 4.890614 12.329513 14 C 4.486901 2.878177 2.439436 3.775236 11.375941 15 C 4.932076 3.737516 3.277562 3.613913 11.001294 16 C 5.572758 4.240843 4.210738 4.032218 11.152867 17 C 6.167276 5.196795 5.145754 4.821210 11.389230 18 C 6.428420 5.860438 5.508005 5.077979 11.242658 19 C 5.632037 5.313747 4.699835 5.040481 11.474515 20 C 4.718757 4.221964 3.484202 4.549812 11.525548 21 C 5.785695 4.342547 3.762044 2.408834 9.953409 22 C 7.089233 5.399682 5.043876 1.299943 8.874826 23 C 9.190049 7.252025 7.174731 2.307193 7.768306 24 C 9.305656 7.567485 7.248437 1.377413 6.864474 25 C 10.635559 8.980050 8.574765 2.458902 5.389582 26 C 11.809483 10.034778 9.735384 3.740008 4.831800 27 C 13.046287 11.337755 10.970945 4.878481 3.509017 28 C 13.225429 11.689851 11.177899 5.072497 2.596077 29 C 12.197638 10.807796 10.191632 4.225053 3.510714 30 C 10.868237 9.433810 8.851384 2.839473 4.834404 31 C 14.588760 13.099157 12.550667 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584425 16.196232 33 H 2.150754 3.226493 2.129907 7.328666 14.507672 34 H 5.889633 4.234807 4.478539 4.133296 11.245727 35 H 7.476199 6.945012 6.585428 5.462193 10.934976 36 H 6.035500 4.889723 4.040664 2.560893 9.709126 37 H 10.047587 8.027836 8.066939 3.350035 7.731944 38 H 11.843715 9.940922 9.778375 4.093729 5.635769 39 H 13.956254 12.175573 11.874089 5.844502 3.486047 40 H 12.523187 11.289869 10.572961 4.860299 3.488924 41 H 10.092465 8.809202 8.125939 2.464099 5.654172 42 H 3.931477 3.305228 2.068794 4.940712 12.119313 43 H 4.148920 2.782555 2.084949 5.094634 12.401758 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065745 3.617664 1.516418 0.000000 15 C 4.669385 4.121846 2.677888 1.554085 0.000000 16 C 5.076653 5.054653 3.893786 2.587352 1.485036 17 C 5.804671 5.750644 4.986981 3.821154 2.457553 18 C 6.367286 5.878462 5.296792 4.361678 2.818460 19 C 5.790377 4.924656 4.472742 3.852774 2.412782 20 C 4.842353 3.857262 3.148131 2.661753 1.475208 21 C 5.490171 4.794191 2.596800 1.472554 1.574314 22 C 6.620574 6.175854 3.877934 2.617416 2.674257 23 C 8.505923 8.401520 6.079231 4.784841 4.870485 24 C 8.805468 8.377696 6.027452 4.829449 4.733793 25 C 10.207316 9.648559 7.302163 6.183551 5.979429 26 C 11.287298 10.867315 8.478172 7.327582 7.201208 27 C 12.581953 12.060341 9.681309 8.578750 8.381076 28 C 12.897488 12.167665 9.859681 8.845014 8.525971 29 C 11.973645 11.100837 8.876585 7.932155 7.531738 30 C 10.607213 9.795990 7.550136 6.561646 6.195908 31 C 14.298459 13.507451 11.221002 10.243213 9.889711 32 H 1.080210 3.134448 4.462126 4.884482 5.443165 33 H 3.150011 1.080287 2.876187 4.058922 4.419174 34 H 5.158957 5.481560 4.171696 2.768380 2.226661 35 H 7.438314 6.928332 6.317248 5.342630 3.791067 36 H 5.962894 4.893755 2.760787 2.185908 2.209893 37 H 9.275916 9.324068 7.023688 5.725015 5.841739 38 H 11.208065 10.977434 8.574688 7.378806 7.371411 39 H 13.433030 12.999578 10.596294 9.473757 9.322435 40 H 12.409229 11.385442 9.264940 8.416934 7.934591 41 H 9.933503 8.985747 6.839131 5.935712 5.484808 42 H 4.143983 2.665994 1.087397 2.175500 2.896548 43 H 3.893546 3.176327 1.093718 2.118319 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726962 4.044956 3.616469 2.649923 22 C 3.095918 4.133877 4.643442 4.573461 3.880563 23 C 4.720577 5.567130 6.300270 6.604460 6.139455 24 C 4.841471 5.576987 5.999961 6.180790 5.785552 25 C 6.105081 6.668357 6.902529 7.107754 6.857861 26 C 7.184262 7.737197 8.085466 8.398169 8.165735 27 C 8.393906 8.844708 9.059969 9.373659 9.231210 28 C 8.669940 9.021886 9.011187 9.236500 9.178270 29 C 7.809795 8.134453 7.976000 8.089083 8.044954 30 C 6.494058 6.916402 6.853516 6.941239 6.801715 31 C 10.038494 10.319865 10.226176 10.455907 10.464157 32 H 5.612713 6.269267 6.959909 6.533148 5.690507 33 H 5.522160 6.127715 6.006408 4.885293 3.868610 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478942 4.381290 4.359029 3.684826 2.728057 37 H 5.538034 6.326405 7.149656 7.561303 7.141942 38 H 7.236563 7.864486 8.396596 8.771507 8.475833 39 H 9.260553 9.713458 10.000941 10.371336 10.228854 40 H 8.305048 8.541613 8.202073 8.234241 8.265126 41 H 5.936081 6.332285 6.118492 6.072496 5.934825 42 H 4.305814 5.242899 5.254460 4.231885 2.933984 43 H 4.676035 5.872255 6.281388 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612735 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097025 4.721651 3.024834 2.507391 1.400824 27 C 7.281671 5.973536 4.407833 3.778585 2.421881 28 C 7.448810 6.305958 5.209427 4.268414 2.793506 29 C 6.486416 5.516682 4.953241 3.764001 2.421446 30 C 5.125066 4.130583 3.771783 2.484877 1.400292 31 C 8.829908 7.726984 6.623693 5.706798 4.231902 32 H 6.320223 7.339358 9.052716 9.475916 10.908696 33 H 4.999396 6.450234 8.783474 8.595302 9.769722 34 H 2.968772 3.076156 4.279163 4.701685 6.052675 35 H 4.842937 5.244585 6.654028 6.264978 6.981876 36 H 1.085542 2.129428 4.483871 3.906916 4.937873 37 H 4.931126 3.482383 1.080023 2.211393 2.944253 38 H 6.291910 4.839885 2.725387 2.734144 2.161374 39 H 8.227233 6.869122 5.071579 4.655328 3.406622 40 H 6.949377 6.155333 5.896403 4.634549 3.406264 41 H 4.466937 3.730123 4.035681 2.673466 2.145541 42 H 2.752524 4.145137 6.480884 6.199312 7.341423 43 H 3.077337 4.102060 6.081185 6.113096 7.381788 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926388 13.249440 13.639030 12.769224 11.391957 33 H 11.046989 12.169944 12.157105 11.016454 9.767277 34 H 6.986017 8.266581 8.714496 7.997198 6.665103 35 H 8.114493 8.972969 8.842819 7.825041 6.828410 36 H 6.256469 7.319945 7.303547 6.217679 4.927910 37 H 2.914802 4.248423 5.283663 5.309334 4.310922 38 H 1.084729 2.133977 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872800 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083495 42 H 8.599581 9.713016 9.737723 8.653332 7.387291 43 H 8.470695 9.682854 9.934974 9.031921 7.721417 31 32 33 34 35 31 C 0.000000 32 H 15.054183 0.000000 33 H 13.448182 4.165531 0.000000 34 H 10.112860 5.561699 6.092747 0.000000 35 H 9.972624 8.003785 6.997605 4.185578 0.000000 36 H 8.622635 6.889623 4.865445 3.979353 5.083134 37 H 6.626395 9.743011 9.761301 4.968430 7.445124 38 H 4.587857 11.772494 11.255763 6.877844 8.490801 39 H 2.672164 14.060658 13.148246 9.052644 9.897859 40 H 2.673248 13.250270 11.202948 8.612442 7.985553 41 H 4.602988 10.766433 8.885889 6.257987 6.131248 42 H 11.045226 5.193494 2.568674 4.792613 6.215875 43 H 11.294510 4.798112 3.534791 4.763699 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605861 2.255540 0.000000 39 H 8.319457 4.703016 2.462463 0.000000 40 H 6.541021 6.331119 4.957397 4.298186 0.000000 41 H 4.124368 4.781591 4.293615 4.957498 2.485962 42 H 2.492205 7.489581 8.827376 10.679977 8.921741 43 H 3.227047 6.963875 8.499223 10.550084 9.473431 41 42 43 41 H 0.000000 42 H 6.571627 0.000000 43 H 7.097987 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256884 0.0636732 0.0617325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7044454692 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000012 0.000006 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1787. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3057 2915. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1787. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2063 704. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001552 -0.000000444 -0.000000104 2 9 -0.000000626 -0.000001993 0.000000457 3 9 -0.000001785 0.000001341 -0.000000073 4 8 0.000001135 0.000000732 -0.000000286 5 1 0.000001092 0.000000966 -0.000000258 6 7 -0.000000570 0.000002509 -0.000000416 7 7 0.000000539 0.000001851 -0.000000364 8 7 -0.000000112 0.000002138 -0.000000340 9 7 0.000000171 -0.000000210 -0.000000001 10 7 -0.000000298 -0.000002262 0.000000389 11 6 0.000000175 0.000002086 -0.000000386 12 6 -0.000000691 0.000002461 -0.000000346 13 6 0.000000032 0.000002015 -0.000000335 14 6 0.000000178 0.000000976 -0.000000234 15 6 -0.000000492 0.000000366 0.000000032 16 6 -0.000000240 -0.000000580 0.000000136 17 6 -0.000000829 -0.000001263 0.000000235 18 6 -0.000001789 -0.000001003 0.000000397 19 6 -0.000002068 -0.000000163 0.000000207 20 6 -0.000001424 0.000000513 0.000000047 21 6 -0.000000103 0.000000665 -0.000000148 22 6 0.000000557 0.000000036 -0.000000003 23 6 0.000001652 -0.000000941 0.000000029 24 6 0.000000805 -0.000000720 0.000000036 25 6 0.000000633 -0.000001074 0.000000133 26 6 0.000001299 -0.000001520 0.000000083 27 6 0.000001031 -0.000001881 0.000000215 28 6 0.000000160 -0.000001737 0.000000230 29 6 -0.000000441 -0.000001162 0.000000235 30 6 -0.000000230 -0.000000972 0.000000177 31 6 0.000000038 -0.000001959 0.000000451 32 1 0.000000584 0.000001889 -0.000000385 33 1 -0.000001341 0.000002867 -0.000000348 34 1 0.000000478 -0.000000746 0.000000084 35 1 -0.000002193 -0.000001615 0.000000519 36 1 -0.000000562 0.000001030 -0.000000101 37 1 0.000002169 -0.000001365 0.000000007 38 1 0.000001940 -0.000001672 0.000000099 39 1 0.000001548 -0.000002214 0.000000234 40 1 -0.000001156 -0.000001078 0.000000313 41 1 -0.000000748 -0.000000529 0.000000172 42 1 -0.000000654 0.000002247 -0.000000321 43 1 0.000000582 0.000002415 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002867 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 0.000000234 RMS 0.000000058 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= 1.14D-11 DEPred=-6.86D-12 R=-1.66D+00 Trust test=-1.66D+00 RLast= 2.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-7.70912882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74276 0.25724 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 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0.00747 D92 -3.12400 -0.00000 0.00000 0.00000 0.00000 -3.12400 D93 3.13493 -0.00000 -0.00000 -0.00000 -0.00000 3.13492 D94 -0.00541 -0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 -0.00000 -0.00000 -0.00598 D96 3.13687 0.00000 0.00000 -0.00000 -0.00000 3.13687 D97 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D99 3.12776 0.00000 0.00000 -0.00000 -0.00000 3.12776 D100 -0.00893 0.00000 -0.00000 -0.00000 -0.00000 -0.00893 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D103 3.13537 0.00000 0.00000 -0.00000 -0.00000 3.13537 D104 -0.00335 -0.00000 -0.00000 -0.00000 -0.00000 -0.00336 D105 0.00282 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 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 0.000022 0.000004 NO Predicted change in Energy=-1.285304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584608 5.330258 7.265206 2 9 0 -1.125401 7.963726 3.821208 3 9 0 3.877754 9.621043 3.833815 4 8 0 3.100364 5.639138 4.899505 5 1 0 3.273643 5.388918 3.970139 6 7 0 5.295555 7.402827 0.961022 7 7 0 4.412848 6.002094 2.487222 8 7 0 4.967162 7.072476 3.096491 9 7 0 2.037916 7.548853 8.475192 10 7 0 -0.336822 9.378614 15.477734 11 6 0 4.632005 6.248138 1.207799 12 6 0 5.484387 7.896122 2.171193 13 6 0 4.926706 7.188421 4.545415 14 6 0 3.519858 6.944307 5.056013 15 6 0 2.407652 8.020050 4.911262 16 6 0 1.048166 7.532006 4.566380 17 6 0 0.104003 8.391387 4.139981 18 6 0 0.340319 9.823198 4.264344 19 6 0 1.629436 10.191026 4.202205 20 6 0 2.656497 9.360468 4.347706 21 6 0 3.044778 7.597272 6.287415 22 6 0 2.261841 6.935259 7.351265 23 6 0 0.958153 5.544112 8.847033 24 6 0 1.299524 6.773124 9.341384 25 6 0 0.947516 7.316330 10.666804 26 6 0 0.338503 6.517473 11.643142 27 6 0 0.004474 7.043529 12.880795 28 6 0 0.282809 8.386619 13.160059 29 6 0 0.896230 9.193183 12.195919 30 6 0 1.224853 8.657259 10.959739 31 6 0 -0.060428 8.936577 14.444084 32 1 0 4.300990 5.570814 0.434163 33 1 0 5.970575 8.826951 2.424566 34 1 0 0.817710 6.479379 4.673695 35 1 0 -0.477987 10.458622 4.597199 36 1 0 3.667915 8.390586 6.688357 37 1 0 0.377262 4.763392 9.315532 38 1 0 0.129886 5.472072 11.442514 39 1 0 -0.465891 6.422432 13.634681 40 1 0 1.110077 10.232293 12.419907 41 1 0 1.699977 9.271629 10.204247 42 1 0 5.298558 8.173737 4.816173 43 1 0 5.571021 6.420283 4.982496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112771 0.000000 3 F 5.953470 5.270524 0.000000 4 O 2.826564 4.942016 4.194711 0.000000 5 H 3.703207 5.099353 4.277197 0.977934 0.000000 6 N 7.603250 7.051521 3.896612 4.841602 4.147137 7 N 5.592802 6.024924 3.898260 2.770101 1.967947 8 N 5.644040 6.199909 2.868040 2.964836 2.542761 9 N 2.567434 5.642541 5.405678 4.190626 5.146633 10 N 9.355571 11.768534 12.385567 11.734431 12.703459 11 C 6.842610 6.551402 4.340662 4.042956 3.195924 12 C 6.909479 6.812959 2.884603 4.268633 3.796007 13 C 4.692510 6.144393 2.743050 2.420988 2.510333 14 C 3.351251 4.913490 2.964249 1.379832 1.912845 15 C 3.667893 3.697817 2.425958 2.479663 2.925493 16 C 3.524078 2.337960 3.592673 2.811661 3.146597 17 C 4.618412 1.340129 3.980828 4.138832 4.369243 18 C 5.544361 2.408805 3.569267 5.052488 5.324827 19 C 5.745525 3.563025 2.348516 4.834206 5.081094 20 C 5.089533 4.065814 1.350353 3.788113 4.036909 21 C 2.868366 4.858689 3.287803 2.400765 3.209201 22 C 1.744156 4.999246 4.711376 2.897270 3.853170 23 C 1.714747 5.954381 7.090683 4.492335 5.400895 24 C 2.544337 6.145741 6.715000 4.925367 5.887566 25 C 3.990143 7.181803 7.783812 6.380397 7.346502 26 C 4.704103 8.088097 9.118335 7.340027 8.292385 27 C 6.080046 9.176029 10.173186 8.675127 9.634572 28 C 6.766485 9.453890 10.071060 9.150083 10.118593 29 C 6.301427 8.702548 8.888044 8.409941 9.369523 30 C 4.984770 7.547404 7.664564 7.025171 7.983363 31 C 8.200486 10.720359 11.338235 10.581243 11.550127 32 H 7.355253 6.829628 5.304821 4.624441 3.686687 33 H 7.409141 7.283450 2.645083 4.952332 4.634901 34 H 2.936757 2.589537 4.465347 2.442847 2.777715 35 H 6.137807 2.691804 4.500753 6.010275 6.337967 36 H 3.746803 5.601664 3.115521 3.330552 4.068681 37 H 2.445988 6.533585 8.117847 5.261512 6.111753 38 H 4.425633 8.115935 9.442075 7.187672 8.107189 39 H 6.779941 9.955641 11.187284 9.467577 10.414203 40 H 7.129241 9.169590 9.041826 9.034089 9.976867 41 H 4.917894 7.101870 6.741454 6.579997 7.511056 42 H 5.279827 6.503946 2.253532 3.356069 3.545599 43 H 4.721272 6.969424 3.798880 2.592532 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191232 6.624843 6.143113 0.000000 10 N 15.695934 14.237755 13.665493 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825353 15.431143 12 C 1.320421 2.198957 1.342420 7.192993 14.599599 13 C 3.609695 2.430552 1.454119 4.890619 12.329528 14 C 4.486902 2.878173 2.439435 3.775237 11.375945 15 C 4.932074 3.737503 3.277558 3.613907 11.001280 16 C 5.572756 4.240827 4.210733 4.032208 11.152839 17 C 6.167272 5.196775 5.145747 4.821196 11.389188 18 C 6.428414 5.860417 5.507997 5.077964 11.242611 19 C 5.632030 5.313728 4.699828 5.040471 11.474482 20 C 4.718752 4.221948 3.484196 4.549805 11.525529 21 C 5.785695 4.342542 3.762043 2.408834 9.953410 22 C 7.089234 5.399679 5.043876 1.299943 8.874827 23 C 9.190052 7.252024 7.174732 2.307193 7.768305 24 C 9.305657 7.567483 7.248439 1.377413 6.864474 25 C 10.635559 8.980050 8.574768 2.458903 5.389582 26 C 11.809484 10.034778 9.735387 3.740008 4.831800 27 C 13.046287 11.337755 10.970948 4.878481 3.509017 28 C 13.225429 11.689851 11.177904 5.072498 2.596077 29 C 12.197637 10.807795 10.191637 4.225054 3.510715 30 C 10.868236 9.433809 8.851389 2.839474 4.834405 31 C 14.588759 13.099158 12.550673 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584421 16.196225 33 H 2.150754 3.226493 2.129907 7.328670 14.507681 34 H 5.889635 4.234794 4.478536 4.133286 11.245700 35 H 7.476192 6.944991 6.585420 5.462175 10.934917 36 H 6.035499 4.889719 4.040664 2.560896 9.709133 37 H 10.047590 8.027836 8.066940 3.350035 7.731942 38 H 11.843717 9.940923 9.778376 4.093727 5.635769 39 H 13.956255 12.175574 11.874092 5.844502 3.486047 40 H 12.523184 11.289867 10.572967 4.860300 3.488925 41 H 10.092463 8.809199 8.125944 2.464101 5.654173 42 H 3.931476 3.305228 2.068794 4.940717 12.119328 43 H 4.148919 2.782560 2.084950 5.094647 12.401789 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065743 3.617667 1.516418 0.000000 15 C 4.669374 4.121849 2.677888 1.554084 0.000000 16 C 5.076641 5.054657 3.893785 2.587352 1.485036 17 C 5.804654 5.750647 4.986980 3.821154 2.457552 18 C 6.367267 5.878464 5.296791 4.361677 2.818459 19 C 5.790359 4.924657 4.472742 3.852775 2.412783 20 C 4.842339 3.857263 3.148130 2.661752 1.475208 21 C 5.490168 4.794193 2.596801 1.472554 1.574314 22 C 6.620572 6.175856 3.877935 2.617416 2.674256 23 C 8.505923 8.401523 6.079233 4.784842 4.870483 24 C 8.805466 8.377699 6.027457 4.829450 4.733788 25 C 10.207314 9.648562 7.302171 6.183552 5.979421 26 C 11.287297 10.867318 8.478178 7.327583 7.201202 27 C 12.581952 12.060345 9.681317 8.578752 8.381068 28 C 12.897485 12.167669 9.859693 8.845016 8.525959 29 C 11.973641 11.100841 8.876599 7.932158 7.531723 30 C 10.607208 9.795994 7.550148 6.561649 6.195895 31 C 14.298457 13.507456 11.221016 10.243216 9.889698 32 H 1.080210 3.134448 4.462126 4.884480 5.443152 33 H 3.150011 1.080287 2.876186 4.058926 4.419182 34 H 5.158949 5.481564 4.171695 2.768379 2.226661 35 H 7.438294 6.928334 6.317246 5.342629 3.791066 36 H 5.962891 4.893755 2.760789 2.185908 2.209893 37 H 9.275917 9.324071 7.023690 5.725015 5.841737 38 H 11.208066 10.977436 8.574690 7.378807 7.371408 39 H 13.433030 12.999582 10.596301 9.473758 9.322428 40 H 12.409223 11.385447 9.264957 8.416937 7.934574 41 H 9.933497 8.985751 6.839145 5.935715 5.484791 42 H 4.143982 2.665994 1.087397 2.175500 2.896550 43 H 3.893548 3.176324 1.093718 2.118320 3.545594 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746068 2.359983 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726962 4.044955 3.616470 2.649923 22 C 3.095916 4.133874 4.643439 4.573460 3.880561 23 C 4.720573 5.567125 6.300264 6.604457 6.139453 24 C 4.841461 5.576973 5.999946 6.180781 5.785546 25 C 6.105065 6.668334 6.902504 7.107737 6.857850 26 C 7.184251 7.737181 8.085448 8.398157 8.165727 27 C 8.393890 8.844685 9.059943 9.373642 9.231199 28 C 8.669916 9.021851 9.011149 9.236473 9.178253 29 C 7.809767 8.134410 7.975953 8.089050 8.044934 30 C 6.494032 6.916364 6.853475 6.941210 6.801697 31 C 10.038468 10.319825 10.226133 10.455877 10.464139 32 H 5.612696 6.269244 6.959883 6.533124 5.690488 33 H 5.522170 6.127727 6.006420 4.885304 3.868620 34 H 1.082889 2.109503 3.402440 3.828515 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478941 4.381289 4.359027 3.684825 2.728055 37 H 5.538030 6.326400 7.149650 7.561300 7.141940 38 H 7.236559 7.864481 8.396589 8.771503 8.475830 39 H 9.260540 9.713438 10.000920 10.371321 10.228845 40 H 8.305015 8.541562 8.202017 8.234200 8.265102 41 H 5.936050 6.332241 6.118443 6.072460 5.934803 42 H 4.305816 5.242901 5.254462 4.231888 2.933987 43 H 4.676034 5.872254 6.281387 5.510305 4.188329 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612735 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097024 4.721651 3.024835 2.507391 1.400823 27 C 7.281671 5.973536 4.407833 3.778585 2.421881 28 C 7.448810 6.305958 5.209427 4.268414 2.793506 29 C 6.486417 5.516683 4.953240 3.764001 2.421446 30 C 5.125067 4.130583 3.771782 2.484877 1.400292 31 C 8.829909 7.726985 6.623693 5.706798 4.231902 32 H 6.320218 7.339355 9.052715 9.475913 10.908692 33 H 4.999400 6.450238 8.783478 8.595306 9.769727 34 H 2.968771 3.076153 4.279158 4.701675 6.052659 35 H 4.842935 5.244581 6.654021 6.264960 6.981845 36 H 1.085542 2.129428 4.483871 3.906918 4.937877 37 H 4.931126 3.482383 1.080023 2.211393 2.944252 38 H 6.291909 4.839884 2.725388 2.734143 2.161374 39 H 8.227233 6.869122 5.071579 4.655328 3.406622 40 H 6.949379 6.155334 5.896402 4.634549 3.406264 41 H 4.466938 3.730124 4.035680 2.673466 2.145541 42 H 2.752525 4.145138 6.480885 6.199316 7.341430 43 H 3.077340 4.102065 6.081190 6.113108 7.381806 26 27 28 29 30 26 C 0.000000 27 C 1.385675 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249437 13.639024 12.769215 11.391949 33 H 11.046994 12.169950 12.157112 11.016462 9.767284 34 H 6.986006 8.266565 8.714473 7.997171 6.665078 35 H 8.114470 8.972937 8.842770 7.824983 6.828359 36 H 6.256471 7.319948 7.303552 6.217687 4.927917 37 H 2.914802 4.248423 5.283662 5.309332 4.310920 38 H 1.084729 2.133977 3.386433 3.873186 3.402564 39 H 2.149956 1.084136 2.154960 3.406241 3.874066 40 H 3.872800 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083495 42 H 8.599585 9.713023 9.737735 8.653346 7.387304 43 H 8.470708 9.682872 9.934999 9.031950 7.721442 31 32 33 34 35 31 C 0.000000 32 H 15.054176 0.000000 33 H 13.448190 4.165531 0.000000 34 H 10.112835 5.561687 6.092757 0.000000 35 H 9.972568 8.003759 6.997616 4.185577 0.000000 36 H 8.622641 6.889619 4.865447 3.979352 5.083131 37 H 6.626394 9.743012 9.761305 4.968426 7.445116 38 H 4.587858 11.772496 11.255765 6.877840 8.490791 39 H 2.672164 14.060657 13.148250 9.052631 9.897831 40 H 2.673248 13.250259 11.202958 8.612412 7.985483 41 H 4.602988 10.766422 8.885898 6.257959 6.131188 42 H 11.045240 5.193493 2.568673 4.792614 6.215877 43 H 11.294539 4.798115 3.534784 4.763698 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605860 2.255543 0.000000 39 H 8.319459 4.703017 2.462464 0.000000 40 H 6.541030 6.331117 4.957397 4.298186 0.000000 41 H 4.124378 4.781588 4.293614 4.957498 2.485962 42 H 2.492207 7.489582 8.827376 10.679982 8.921759 43 H 3.227053 6.963880 8.499229 10.550100 9.473464 41 42 43 41 H 0.000000 42 H 6.571643 0.000000 43 H 7.098017 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256897 0.0636733 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7053262421 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000016 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1214 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 395. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2152 427. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001624 -0.000000371 -0.000000067 2 9 -0.000000579 -0.000001957 0.000000391 3 9 -0.000001670 0.000001389 -0.000000123 4 8 0.000001076 0.000000849 -0.000000223 5 1 0.000001192 0.000000944 -0.000000253 6 7 -0.000000519 0.000002453 -0.000000285 7 7 0.000000505 0.000001705 -0.000000382 8 7 0.000000034 0.000002090 -0.000000347 9 7 0.000000214 -0.000000136 -0.000000047 10 7 -0.000000131 -0.000002263 0.000000503 11 6 0.000000310 0.000002095 -0.000000373 12 6 -0.000000908 0.000002749 -0.000000534 13 6 -0.000000024 0.000002048 -0.000000350 14 6 0.000000105 0.000000793 -0.000000146 15 6 -0.000000527 0.000000496 0.000000097 16 6 -0.000000177 -0.000000600 0.000000153 17 6 -0.000000849 -0.000001314 0.000000337 18 6 -0.000001862 -0.000000858 0.000000336 19 6 -0.000002140 -0.000000260 0.000000286 20 6 -0.000001483 0.000000403 0.000000106 21 6 -0.000000017 0.000000639 -0.000000262 22 6 0.000000412 0.000000042 -0.000000089 23 6 0.000001484 -0.000001024 -0.000000017 24 6 0.000000900 -0.000000745 0.000000051 25 6 0.000000599 -0.000001107 0.000000086 26 6 0.000001143 -0.000001575 0.000000260 27 6 0.000001051 -0.000001782 0.000000204 28 6 0.000000215 -0.000001547 0.000000465 29 6 -0.000000475 -0.000001327 0.000000341 30 6 -0.000000205 -0.000000752 0.000000283 31 6 -0.000000054 -0.000002165 -0.000000066 32 1 0.000000627 0.000001842 -0.000000331 33 1 -0.000001337 0.000002856 -0.000000343 34 1 0.000000472 -0.000000702 0.000000082 35 1 -0.000002193 -0.000001653 0.000000432 36 1 -0.000000571 0.000000961 -0.000000100 37 1 0.000002198 -0.000001360 0.000000014 38 1 0.000001917 -0.000001651 0.000000072 39 1 0.000001566 -0.000002208 0.000000179 40 1 -0.000001094 -0.000001134 0.000000291 41 1 -0.000000724 -0.000000557 0.000000177 42 1 -0.000000635 0.000002243 -0.000000328 43 1 0.000000531 0.000002450 -0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002856 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 0.000000364 RMS 0.000000077 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= 1.36D-12 DEPred=-1.29D-11 R=-1.06D-01 Trust test=-1.06D-01 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-1.51418290D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007147 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 0.00000 0.00000 0.00000 0.00000 2.86562 R19 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 0.00000 0.00000 2.93680 R22 2.78272 -0.00000 0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 0.00000 0.00000 0.00000 2.80631 R24 2.78774 -0.00000 0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 0.00000 0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 -0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 -0.00000 0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 0.00000 0.00000 -0.00000 -0.00000 2.51117 R32 2.79208 -0.00000 0.00000 0.00000 0.00000 2.79208 R33 2.05138 -0.00000 0.00000 -0.00000 -0.00000 2.05138 R34 2.58512 0.00000 0.00000 0.00000 0.00000 2.58512 R35 2.04095 -0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 -0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 -0.00000 -0.00000 2.64318 R44 2.71818 -0.00000 0.00000 -0.00000 -0.00000 2.71817 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 -0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 0.00000 0.00000 0.00000 0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A7 2.27655 0.00000 0.00000 0.00000 0.00000 2.27656 A8 1.95004 -0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90266 A18 1.95982 -0.00000 0.00000 -0.00000 -0.00000 1.95982 A19 1.87436 0.00000 0.00000 -0.00000 -0.00000 1.87436 A20 1.91286 0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97809 0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00005 -0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 -0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 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-2.02610 D59 -0.19294 -0.00000 0.00000 0.00000 0.00000 -0.19294 D60 -2.54970 -0.00000 0.00000 -0.00000 -0.00000 -2.54971 D61 2.32719 -0.00000 0.00000 0.00001 0.00001 2.32719 D62 -0.02958 -0.00000 0.00000 0.00000 0.00000 -0.02958 D63 3.13768 -0.00000 0.00000 -0.00000 -0.00000 3.13768 D64 -0.20527 -0.00000 0.00000 0.00000 0.00000 -0.20526 D65 -0.01857 -0.00000 0.00000 -0.00000 -0.00000 -0.01857 D66 2.92167 0.00000 0.00000 0.00000 0.00000 2.92167 D67 -2.82308 -0.00000 0.00000 -0.00000 -0.00000 -2.82308 D68 0.53505 -0.00000 0.00000 -0.00000 -0.00000 0.53505 D69 0.51554 -0.00000 0.00000 -0.00000 -0.00000 0.51553 D70 -2.40952 -0.00000 0.00000 -0.00001 -0.00001 -2.40952 D71 -0.28159 0.00000 0.00000 0.00001 0.00001 -0.28159 D72 2.62697 0.00000 0.00000 0.00001 0.00001 2.62697 D73 2.72278 -0.00000 0.00000 -0.00002 -0.00002 2.72277 D74 -0.25484 -0.00000 0.00000 -0.00001 -0.00001 -0.25484 D75 -0.14203 -0.00000 0.00000 -0.00001 -0.00001 -0.14204 D76 2.98686 -0.00000 0.00000 -0.00002 -0.00002 2.98684 D77 1.17457 -0.00000 0.00000 -0.00001 -0.00001 1.17457 D78 -1.97972 -0.00000 0.00000 -0.00001 -0.00001 -1.97974 D79 -2.75467 -0.00000 0.00000 -0.00000 -0.00000 -2.75468 D80 0.37421 -0.00000 0.00000 -0.00001 -0.00001 0.37421 D81 0.01156 0.00000 0.00000 0.00000 0.00000 0.01156 D82 -3.13830 0.00000 0.00000 0.00001 0.00001 -3.13829 D83 -3.12482 -0.00000 0.00000 -0.00001 -0.00001 -3.12484 D84 0.00851 0.00000 0.00000 -0.00001 -0.00001 0.00850 D85 -3.00768 -0.00000 0.00000 -0.00010 -0.00010 -3.00778 D86 0.13463 -0.00000 0.00000 -0.00011 -0.00011 0.13452 D87 0.14253 -0.00000 0.00000 -0.00011 -0.00011 0.14242 D88 -2.99835 -0.00000 0.00000 -0.00011 -0.00011 -2.99847 D89 -3.13341 -0.00000 0.00000 -0.00001 -0.00001 -3.13342 D90 0.01830 -0.00000 0.00000 -0.00002 -0.00002 0.01828 D91 0.00747 -0.00000 0.00000 -0.00001 -0.00001 0.00746 D92 -3.12400 -0.00000 0.00000 -0.00001 -0.00001 -3.12402 D93 3.13492 0.00000 0.00000 0.00001 0.00001 3.13493 D94 -0.00541 0.00000 0.00000 0.00001 0.00001 -0.00541 D95 -0.00598 0.00000 0.00000 0.00001 0.00001 -0.00597 D96 3.13687 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 0.00000 0.00000 -0.00000 -0.00000 -3.14053 D99 3.12776 -0.00000 0.00000 0.00001 0.00001 3.12777 D100 -0.00893 0.00000 0.00000 0.00001 0.00001 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13537 -0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00336 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000405 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-7.375889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584606 5.330272 7.265202 2 9 0 -1.125419 7.963671 3.821176 3 9 0 3.877707 9.621054 3.833771 4 8 0 3.100376 5.639154 4.899514 5 1 0 3.273683 5.388922 3.970157 6 7 0 5.295579 7.402808 0.961033 7 7 0 4.412900 6.002079 2.487254 8 7 0 4.967177 7.072490 3.096506 9 7 0 2.037895 7.548872 8.475186 10 7 0 -0.336751 9.378583 15.477772 11 6 0 4.632062 6.248104 1.207828 12 6 0 5.484380 7.896136 2.171195 13 6 0 4.926698 7.188464 4.545427 14 6 0 3.519848 6.944329 5.056013 15 6 0 2.407628 8.020058 4.911249 16 6 0 1.048150 7.531991 4.566366 17 6 0 0.103977 8.391353 4.139952 18 6 0 0.340270 9.823171 4.264295 19 6 0 1.629383 10.191011 4.202161 20 6 0 2.656456 9.360471 4.347674 21 6 0 3.044752 7.597299 6.287406 22 6 0 2.261823 6.935280 7.351258 23 6 0 0.958154 5.544120 8.847031 24 6 0 1.299514 6.773135 9.341381 25 6 0 0.947514 7.316334 10.666806 26 6 0 0.338400 6.517503 11.643104 27 6 0 0.004390 7.043550 12.880765 28 6 0 0.282840 8.386606 13.160079 29 6 0 0.896357 9.193145 12.195978 30 6 0 1.224962 8.657230 10.959790 31 6 0 -0.060378 8.936554 14.444112 32 1 0 4.301075 5.570752 0.434204 33 1 0 5.970540 8.826984 2.424554 34 1 0 0.817708 6.479363 4.673693 35 1 0 -0.478048 10.458587 4.597133 36 1 0 3.667879 8.390621 6.688349 37 1 0 0.377283 4.763387 9.315534 38 1 0 0.129684 5.472129 11.442437 39 1 0 -0.466054 6.422472 13.634619 40 1 0 1.110292 10.232229 12.420004 41 1 0 1.700159 9.271581 10.204329 42 1 0 5.298525 8.173794 4.816171 43 1 0 5.571024 6.420349 4.982532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112763 0.000000 3 F 5.953473 5.270517 0.000000 4 O 2.826561 4.942017 4.194708 0.000000 5 H 3.703208 5.099376 4.277194 0.977935 0.000000 6 N 7.603241 7.051539 3.896613 4.841593 4.147122 7 N 5.592796 6.024962 3.898271 2.770096 1.967938 8 N 5.644036 6.199926 2.868045 2.964834 2.542752 9 N 2.567434 5.642555 5.405699 4.190623 5.146635 10 N 9.355572 11.768611 12.385605 11.734424 12.703458 11 C 6.842601 6.551438 4.340670 4.042948 3.195911 12 C 6.909472 6.812962 2.884596 4.268626 3.795994 13 C 4.692508 6.144396 2.743051 2.420990 2.510328 14 C 3.351248 4.913491 2.964252 1.379831 1.912844 15 C 3.667889 3.697818 2.425959 2.479666 2.925506 16 C 3.524069 2.337961 3.592669 2.811663 3.146619 17 C 4.618405 1.340128 3.980823 4.138833 4.369264 18 C 5.544362 2.408804 3.569267 5.052493 5.324847 19 C 5.745521 3.563022 2.348516 4.834204 5.081104 20 C 5.089532 4.065813 1.350353 3.788112 4.036916 21 C 2.868366 4.858688 3.287814 2.400765 3.209203 22 C 1.744156 4.999248 4.711388 2.897269 3.853172 23 C 1.714746 5.954387 7.090695 4.492331 5.400895 24 C 2.544337 6.145758 6.715020 4.925363 5.887567 25 C 3.990143 7.181835 7.783838 6.380393 7.346503 26 C 4.704102 8.088061 9.118355 7.340029 8.292388 27 C 6.080045 9.176014 10.173211 8.675127 9.634574 28 C 6.766486 9.453950 10.071095 9.150078 10.118593 29 C 6.301430 8.702672 8.888086 8.409932 9.369522 30 C 4.984774 7.547525 7.664605 7.025163 7.983362 31 C 8.200487 10.720428 11.338271 10.581237 11.550125 32 H 7.355242 6.829677 5.304832 4.624430 3.686673 33 H 7.409136 7.283441 2.645069 4.952326 4.634889 34 H 2.936743 2.589536 4.465343 2.442850 2.777740 35 H 6.137813 2.691803 4.500754 6.010282 6.337988 36 H 3.746802 5.601667 3.115543 3.330550 4.068680 37 H 2.445986 6.533598 8.117858 5.261505 6.111750 38 H 4.425631 8.115829 9.442089 7.187680 8.107196 39 H 6.779939 9.955587 11.187305 9.467580 10.414206 40 H 7.129245 9.169765 9.041876 9.034077 9.976863 41 H 4.917899 7.102053 6.741503 6.579985 7.511054 42 H 5.279826 6.503939 2.253529 3.356070 3.545594 43 H 4.721269 6.969429 3.798879 2.592539 2.714133 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624844 6.143113 0.000000 10 N 15.695940 14.237750 13.665484 7.617282 0.000000 11 C 1.354439 1.321170 2.087826 7.825356 15.431147 12 C 1.320420 2.198958 1.342420 7.192994 14.599596 13 C 3.609695 2.430551 1.454119 4.890612 12.329504 14 C 4.486901 2.878177 2.439437 3.775236 11.375940 15 C 4.932085 3.737528 3.277571 3.613913 11.001300 16 C 5.572770 4.240859 4.210748 4.032215 11.152875 17 C 6.167291 5.196813 5.145765 4.821211 11.389250 18 C 6.428435 5.860455 5.508016 5.077989 11.242689 19 C 5.632049 5.313758 4.699842 5.040489 11.474542 20 C 4.718766 4.221973 3.484209 4.549821 11.525567 21 C 5.785697 4.342547 3.762046 2.408836 9.953409 22 C 7.089234 5.399679 5.043876 1.299943 8.874826 23 C 9.190046 7.252018 7.174728 2.307193 7.768308 24 C 9.305657 7.567481 7.248437 1.377413 6.864474 25 C 10.635562 8.980048 8.574766 2.458903 5.389582 26 C 11.809489 10.034780 9.735396 3.740014 4.831799 27 C 13.046293 11.337756 10.970954 4.878485 3.509017 28 C 13.225435 11.689849 11.177899 5.072498 2.596076 29 C 12.197641 10.807790 10.191622 4.225049 3.510714 30 C 10.868240 9.433804 8.851374 2.839467 4.834403 31 C 14.588765 13.099153 12.550666 6.477383 1.157681 32 H 2.150120 2.100848 3.128380 8.584425 16.196233 33 H 2.150753 3.226494 2.129907 7.328671 14.507677 34 H 5.889645 4.234823 4.478550 4.133287 11.245727 35 H 7.476214 6.945029 6.585439 5.462208 10.935021 36 H 6.035505 4.889723 4.040666 2.560894 9.709124 37 H 10.047580 8.027825 8.066932 3.350036 7.731950 38 H 11.843725 9.940930 9.778398 4.093740 5.635767 39 H 13.956261 12.175577 11.874104 5.844508 3.486047 40 H 12.523189 11.289859 10.572943 4.860292 3.488924 41 H 10.092466 8.809192 8.125919 2.464087 5.654171 42 H 3.931477 3.305228 2.068794 4.940711 12.119307 43 H 4.148921 2.782555 2.084949 5.094624 12.401734 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539446 0.000000 14 C 4.065744 3.617665 1.516418 0.000000 15 C 4.669396 4.121852 2.677889 1.554086 0.000000 16 C 5.076669 5.054660 3.893787 2.587352 1.485036 17 C 5.804690 5.750651 4.986982 3.821155 2.457553 18 C 6.367305 5.878469 5.296794 4.361681 2.818463 19 C 5.790391 4.924660 4.472740 3.852774 2.412780 20 C 4.842363 3.857265 3.148129 2.661753 1.475208 21 C 5.490172 4.794193 2.596797 1.472554 1.574313 22 C 6.620572 6.175854 3.877931 2.617415 2.674256 23 C 8.505917 8.401517 6.079227 4.784839 4.870485 24 C 8.805466 8.377697 6.027449 4.829449 4.733794 25 C 10.207315 9.648562 7.302160 6.183550 5.979431 26 C 11.287298 10.867327 8.478189 7.327589 7.201197 27 C 12.581953 12.060352 9.681321 8.578755 8.381068 28 C 12.897489 12.167668 9.859674 8.845014 8.525976 29 C 11.973646 11.100832 8.876561 7.932149 7.531756 30 C 10.607214 9.795984 7.550111 6.561640 6.195929 31 C 14.298460 13.507454 11.220994 10.243211 9.889716 32 H 1.080209 3.134448 4.462125 4.884481 5.443178 33 H 3.150011 1.080287 2.876188 4.058923 4.419178 34 H 5.158972 5.481567 4.171699 2.768380 2.226661 35 H 7.438332 6.928339 6.317250 5.342635 3.791071 36 H 5.962897 4.893758 2.760782 2.185908 2.209894 37 H 9.275906 9.324062 7.023681 5.725011 5.841740 38 H 11.208067 10.977455 8.574724 7.378821 7.371389 39 H 13.433031 12.999593 10.596316 9.473765 9.322419 40 H 12.409231 11.385432 9.264902 8.416924 7.934619 41 H 9.933504 8.985735 6.839086 5.935699 5.484844 42 H 4.143983 2.665996 1.087397 2.175499 2.896543 43 H 3.893547 3.176330 1.093718 2.118319 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416991 1.456502 0.000000 19 C 2.746064 2.359980 1.342006 0.000000 20 C 2.444957 2.738155 2.363421 1.328853 0.000000 21 C 2.636790 3.726961 4.044960 3.616471 2.649926 22 C 3.095914 4.133877 4.643449 4.573465 3.880567 23 C 4.720574 5.567131 6.300280 6.604466 6.139461 24 C 4.841468 5.576989 5.999972 6.180799 5.785560 25 C 6.105080 6.668362 6.902545 7.107767 6.857872 26 C 7.184229 7.737154 8.085435 8.398151 8.165730 27 C 8.393881 8.844676 9.059948 9.373648 9.231209 28 C 8.669946 9.021901 9.011214 9.236522 9.178286 29 C 7.809830 8.134513 7.976074 8.089140 8.044988 30 C 6.494097 6.916465 6.853594 6.941296 6.801750 31 C 10.038500 10.319882 10.226205 10.455932 10.464174 32 H 5.612731 6.269290 6.959931 6.533165 5.690518 33 H 5.522164 6.127719 6.006412 4.885295 3.868612 34 H 1.082889 2.109502 3.402441 3.828511 3.433376 35 H 3.300787 2.195729 1.088200 2.160755 3.330646 36 H 3.478941 4.381293 4.359038 3.684834 2.728065 37 H 5.538034 6.326411 7.149671 7.561312 7.141949 38 H 7.236502 7.864402 8.396525 8.771462 8.475815 39 H 9.260510 9.713399 10.000893 10.371306 10.228843 40 H 8.305105 8.541707 8.202185 8.234324 8.265173 41 H 5.936153 6.332398 6.118623 6.072593 5.934881 42 H 4.305810 5.242894 5.254455 4.231876 2.933977 43 H 4.676038 5.872257 6.281389 5.510300 4.188325 21 22 23 24 25 21 C 0.000000 22 C 1.477508 0.000000 23 C 3.888588 2.423266 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863795 3.586847 2.540166 1.475033 0.000000 26 C 6.097032 4.721656 3.024830 2.507392 1.400824 27 C 7.281677 5.973539 4.407830 3.778585 2.421881 28 C 7.448812 6.305959 5.209430 4.268415 2.793507 29 C 6.486413 5.516681 4.953247 3.764001 2.421446 30 C 5.125062 4.130580 3.771789 2.484878 1.400292 31 C 8.829909 7.726984 6.623695 5.706798 4.231902 32 H 6.320223 7.339355 9.052707 9.475912 10.908693 33 H 4.999399 6.450236 8.783475 8.595306 9.769728 34 H 2.968767 3.076147 4.279153 4.701675 6.052667 35 H 4.842945 5.244596 6.654044 6.264996 6.981899 36 H 1.085542 2.129427 4.483870 3.906917 4.937874 37 H 4.931126 3.482383 1.080023 2.211394 2.944255 38 H 6.291924 4.839894 2.725376 2.734146 2.161375 39 H 8.227242 6.869127 5.071574 4.655328 3.406622 40 H 6.949370 6.155329 5.896410 4.634550 3.406264 41 H 4.466927 3.730118 4.035690 2.673467 2.145541 42 H 2.752521 4.145135 6.480883 6.199312 7.341422 43 H 3.077330 4.102052 6.081176 6.113086 7.381776 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398712 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722428 2.455954 1.438396 2.456682 3.724328 32 H 11.926382 13.249435 13.639030 12.769228 11.391962 33 H 11.047008 12.169961 12.157112 11.016449 9.767271 34 H 6.985978 8.266548 8.714494 7.997223 6.665131 35 H 8.114459 8.972948 8.842856 7.825138 6.828509 36 H 6.256485 7.319957 7.303547 6.217666 4.927893 37 H 2.914793 4.248419 5.283669 5.309345 4.310934 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084135 2.154960 3.406240 3.874065 40 H 3.872799 3.406317 2.153766 1.084274 2.150812 41 H 3.392551 3.873379 3.395354 2.149166 1.083494 42 H 8.599602 9.713032 9.737720 8.653307 7.387265 43 H 8.470715 9.682865 9.934955 9.031873 7.721367 31 32 33 34 35 31 C 0.000000 32 H 15.054183 0.000000 33 H 13.448188 4.165531 0.000000 34 H 10.112858 5.561717 6.092753 0.000000 35 H 9.972664 8.003807 6.997608 4.185579 0.000000 36 H 8.622633 6.889625 4.865451 3.979349 5.083146 37 H 6.626400 9.742998 9.761299 4.968424 7.445146 38 H 4.587855 11.772486 11.255793 6.877775 8.490718 39 H 2.672163 14.060651 13.148269 9.052594 9.897804 40 H 2.673248 13.250278 11.202935 8.612487 7.985698 41 H 4.602987 10.766441 8.885873 6.258046 6.131413 42 H 11.045221 5.193493 2.568676 4.792611 6.215871 43 H 11.294489 4.798112 3.534792 4.763704 7.283349 36 37 38 39 40 36 H 0.000000 37 H 5.557603 0.000000 38 H 6.605889 2.255512 0.000000 39 H 8.319476 4.703006 2.462461 0.000000 40 H 6.540997 6.331134 4.957396 4.298185 0.000000 41 H 4.124334 4.781607 4.293615 4.957497 2.485961 42 H 2.492202 7.489577 8.827418 10.680005 8.921700 43 H 3.227034 6.963862 8.499275 10.550114 9.473360 41 42 43 41 H 0.000000 42 H 6.571577 0.000000 43 H 7.097907 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256876 0.0636731 0.0617325 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7038401685 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000039 -0.000038 0.000024 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1781. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1222 351. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1781. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2640 638. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001468 -0.000000644 -0.000000048 2 9 -0.000000763 -0.000002174 0.000000429 3 9 -0.000001937 0.000001327 0.000000127 4 8 0.000001140 0.000000570 -0.000000409 5 1 0.000000991 0.000000892 -0.000000242 6 7 -0.000001053 0.000002857 -0.000000860 7 7 0.000000943 0.000002076 -0.000000581 8 7 -0.000000760 0.000002481 -0.000000252 9 7 0.000000355 -0.000000446 -0.000000089 10 7 -0.000000310 -0.000002385 0.000000136 11 6 0.000000284 0.000001558 -0.000000154 12 6 -0.000000011 0.000001757 0.000000181 13 6 -0.000000175 0.000001925 -0.000000303 14 6 0.000000420 0.000001874 -0.000000292 15 6 -0.000000431 -0.000000459 -0.000000174 16 6 -0.000000667 -0.000000400 0.000000024 17 6 -0.000000597 -0.000000854 0.000000230 18 6 -0.000001725 -0.000001683 0.000000460 19 6 -0.000002158 0.000000428 -0.000000053 20 6 -0.000001164 0.000000594 0.000000042 21 6 -0.000000251 0.000000494 0.000000518 22 6 0.000000551 0.000000307 0.000000113 23 6 0.000001812 -0.000000738 -0.000000217 24 6 0.000000733 -0.000000700 0.000000024 25 6 0.000000634 -0.000000876 0.000000278 26 6 0.000001456 -0.000001503 -0.000000230 27 6 0.000001046 -0.000001538 0.000000428 28 6 0.000000136 -0.000002188 -0.000000252 29 6 -0.000000510 -0.000001046 0.000000444 30 6 -0.000000325 -0.000001381 -0.000000057 31 6 0.000000032 -0.000001541 0.000001250 32 1 0.000000603 0.000001956 -0.000000588 33 1 -0.000001448 0.000002998 -0.000000357 34 1 0.000000548 -0.000000866 0.000000052 35 1 -0.000002099 -0.000001530 0.000000633 36 1 -0.000000545 0.000001199 -0.000000192 37 1 0.000002067 -0.000001408 0.000000059 38 1 0.000001969 -0.000001781 0.000000090 39 1 0.000001525 -0.000002255 0.000000263 40 1 -0.000001153 -0.000001047 0.000000323 41 1 -0.000000698 -0.000000471 0.000000063 42 1 -0.000000635 0.000002320 -0.000000302 43 1 0.000000701 0.000002302 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002998 RMS 0.000001124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000697 RMS 0.000000130 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= 1.36D-11 DEPred=-7.38D-11 R=-1.85D-01 Trust test=-1.85D-01 RLast= 2.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.71626802D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57210 0.42790 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 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0.00746 0.00000 0.00000 -0.00000 0.00000 0.00747 D92 -3.12402 0.00000 0.00001 0.00000 0.00001 -3.12401 D93 3.13493 -0.00000 -0.00000 0.00000 -0.00000 3.13493 D94 -0.00541 -0.00000 -0.00000 0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 0.00000 -0.00000 3.13688 D97 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 0.00000 0.00000 -3.14053 D99 3.12777 0.00000 -0.00000 -0.00000 -0.00000 3.12777 D100 -0.00892 -0.00000 -0.00000 -0.00000 -0.00000 -0.00893 D101 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 -0.00000 0.00000 -0.00000 -3.14008 D103 3.13538 0.00000 -0.00000 0.00000 -0.00000 3.13537 D104 -0.00335 -0.00000 -0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 -0.00000 0.00000 -3.14003 D107 3.14155 0.00000 0.00000 -0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 -0.00000 0.00000 -0.00131 D109 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.653888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584602 5.330268 7.265202 2 9 0 -1.125413 7.963694 3.821190 3 9 0 3.877724 9.621050 3.833789 4 8 0 3.100371 5.639147 4.899509 5 1 0 3.273668 5.388920 3.970149 6 7 0 5.295572 7.402815 0.961029 7 7 0 4.412885 6.002083 2.487241 8 7 0 4.967172 7.072484 3.096500 9 7 0 2.037904 7.548863 8.475188 10 7 0 -0.336776 9.378595 15.477758 11 6 0 4.632046 6.248115 1.207817 12 6 0 5.484383 7.896131 2.171195 13 6 0 4.926700 7.188448 4.545422 14 6 0 3.519851 6.944320 5.056012 15 6 0 2.407637 8.020054 4.911253 16 6 0 1.048156 7.531996 4.566370 17 6 0 0.103986 8.391367 4.139965 18 6 0 0.340289 9.823182 4.264319 19 6 0 1.629403 10.191018 4.202181 20 6 0 2.656471 9.360470 4.347687 21 6 0 3.044761 7.597288 6.287409 22 6 0 2.261829 6.935271 7.351260 23 6 0 0.958149 5.544118 8.847030 24 6 0 1.299516 6.773131 9.341381 25 6 0 0.947514 7.316333 10.666805 26 6 0 0.338442 6.517491 11.643119 27 6 0 0.004426 7.043542 12.880777 28 6 0 0.282830 8.386611 13.160071 29 6 0 0.896307 9.193160 12.195954 30 6 0 1.224918 8.657242 10.959769 31 6 0 -0.060395 8.936563 14.444102 32 1 0 4.301051 5.570773 0.434187 33 1 0 5.970551 8.826973 2.424559 34 1 0 0.817708 6.479369 4.673690 35 1 0 -0.478024 10.458600 4.597166 36 1 0 3.667891 8.390607 6.688352 37 1 0 0.377267 4.763392 9.315530 38 1 0 0.129766 5.472106 11.442468 39 1 0 -0.465986 6.422456 13.634644 40 1 0 1.110207 10.232255 12.419964 41 1 0 1.700084 9.271600 10.204295 42 1 0 5.298537 8.173772 4.816172 43 1 0 5.571023 6.420324 4.982518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112762 0.000000 3 F 5.953472 5.270520 0.000000 4 O 2.826564 4.942018 4.194710 0.000000 5 H 3.703209 5.099369 4.277196 0.977934 0.000000 6 N 7.603246 7.051536 3.896615 4.841597 4.147129 7 N 5.592801 6.024955 3.898271 2.770100 1.967943 8 N 5.644039 6.199921 2.868044 2.964835 2.542756 9 N 2.567434 5.642549 5.405691 4.190624 5.146634 10 N 9.355572 11.768580 12.385590 11.734428 12.703459 11 C 6.842607 6.551432 4.340671 4.042952 3.195917 12 C 6.909476 6.812963 2.884600 4.268629 3.795999 13 C 4.692511 6.144396 2.743051 2.420989 2.510330 14 C 3.351250 4.913491 2.964251 1.379831 1.912845 15 C 3.667889 3.697818 2.425959 2.479665 2.925501 16 C 3.524071 2.337960 3.592671 2.811663 3.146611 17 C 4.618404 1.340128 3.980825 4.138834 4.369257 18 C 5.544357 2.408805 3.569267 5.052491 5.324841 19 C 5.745520 3.563024 2.348516 4.834205 5.081101 20 C 5.089531 4.065813 1.350353 3.788113 4.036914 21 C 2.868366 4.858688 3.287810 2.400765 3.209202 22 C 1.744156 4.999246 4.711383 2.897270 3.853171 23 C 1.714746 5.954380 7.090690 4.492334 5.400896 24 C 2.544337 6.145749 6.715012 4.925366 5.887567 25 C 3.990143 7.181821 7.783827 6.380395 7.346503 26 C 4.704102 8.088075 9.118347 7.340028 8.292388 27 C 6.080046 9.176020 10.173200 8.675128 9.634574 28 C 6.766486 9.453925 10.071080 9.150081 10.118593 29 C 6.301429 8.702621 8.888068 8.409936 9.369523 30 C 4.984772 7.547475 7.664588 7.025166 7.983363 31 C 8.200487 10.720401 11.338256 10.581240 11.550127 32 H 7.355250 6.829668 5.304832 4.624436 3.686681 33 H 7.409137 7.283442 2.645072 4.952327 4.634893 34 H 2.936748 2.589537 4.465344 2.442849 2.777730 35 H 6.137804 2.691804 4.500753 6.010279 6.337981 36 H 3.746803 5.601664 3.115534 3.330551 4.068681 37 H 2.445987 6.533586 8.117853 5.261509 6.111752 38 H 4.425632 8.115871 9.442083 7.187678 8.107194 39 H 6.779940 9.955609 11.187296 9.467579 10.414205 40 H 7.129243 9.169694 9.041855 9.034082 9.976865 41 H 4.917897 7.101977 6.741482 6.579990 7.511055 42 H 5.279828 6.503942 2.253530 3.356070 3.545596 43 H 4.721273 6.969428 3.798880 2.592537 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624845 6.143113 0.000000 10 N 15.695938 14.237754 13.665488 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825357 15.431148 12 C 1.320421 2.198957 1.342420 7.192993 14.599597 13 C 3.609695 2.430551 1.454119 4.890614 12.329513 14 C 4.486902 2.878177 2.439436 3.775236 11.375942 15 C 4.932081 3.737521 3.277566 3.613911 11.001293 16 C 5.572766 4.240851 4.210743 4.032213 11.152862 17 C 6.167287 5.196805 5.145760 4.821205 11.389225 18 C 6.428431 5.860447 5.508011 5.077977 11.242655 19 C 5.632046 5.313753 4.699839 5.040481 11.474517 20 C 4.718762 4.221968 3.484205 4.549814 11.525551 21 C 5.785697 4.342547 3.762045 2.408835 9.953410 22 C 7.089235 5.399682 5.043876 1.299943 8.874827 23 C 9.190049 7.252023 7.174731 2.307193 7.768307 24 C 9.305658 7.567484 7.248438 1.377413 6.864475 25 C 10.635562 8.980051 8.574767 2.458903 5.389582 26 C 11.809487 10.034781 9.735392 3.740012 4.831799 27 C 13.046291 11.337758 10.970951 4.878483 3.509017 28 C 13.225433 11.689852 11.177900 5.072498 2.596077 29 C 12.197640 10.807794 10.191628 4.225051 3.510715 30 C 10.868238 9.433808 8.851379 2.839470 4.834404 31 C 14.588763 13.099157 12.550668 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584426 16.196233 33 H 2.150754 3.226493 2.129907 7.328669 14.507676 34 H 5.889641 4.234814 4.478545 4.133290 11.245720 35 H 7.476211 6.945021 6.585433 5.462190 10.934974 36 H 6.035503 4.889723 4.040665 2.560894 9.709127 37 H 10.047585 8.027833 8.066937 3.350036 7.731947 38 H 11.843722 9.940929 9.778389 4.093734 5.635768 39 H 13.956260 12.175578 11.874099 5.844506 3.486046 40 H 12.523187 11.289864 10.572952 4.860295 3.488925 41 H 10.092465 8.809197 8.125929 2.464093 5.654172 42 H 3.931477 3.305228 2.068794 4.940712 12.119314 43 H 4.148920 2.782556 2.084949 5.094632 12.401755 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539446 0.000000 14 C 4.065745 3.617665 1.516418 0.000000 15 C 4.669390 4.121850 2.677888 1.554085 0.000000 16 C 5.076662 5.054659 3.893787 2.587352 1.485037 17 C 5.804683 5.750651 4.986982 3.821155 2.457553 18 C 6.367298 5.878469 5.296793 4.361679 2.818461 19 C 5.790386 4.924661 4.472741 3.852774 2.412782 20 C 4.842358 3.857265 3.148130 2.661753 1.475209 21 C 5.490173 4.794193 2.596799 1.472554 1.574314 22 C 6.620575 6.175855 3.877933 2.617416 2.674256 23 C 8.505922 8.401520 6.079231 4.784841 4.870483 24 C 8.805468 8.377698 6.027452 4.829450 4.733791 25 C 10.207317 9.648561 7.302164 6.183551 5.979428 26 C 11.287300 10.867323 8.478184 7.327587 7.201200 27 C 12.581955 12.060349 9.681319 8.578754 8.381069 28 C 12.897489 12.167668 9.859681 8.845015 8.525970 29 C 11.973646 11.100835 8.876575 7.932152 7.531744 30 C 10.607214 9.795987 7.550125 6.561643 6.195916 31 C 14.298461 13.507454 11.221002 10.243213 9.889710 32 H 1.080210 3.134448 4.462126 4.884483 5.443172 33 H 3.150011 1.080287 2.876187 4.058923 4.419177 34 H 5.158966 5.481565 4.171698 2.768380 2.226661 35 H 7.438325 6.928339 6.317248 5.342631 3.791068 36 H 5.962896 4.893757 2.760785 2.185908 2.209894 37 H 9.275913 9.324067 7.023686 5.725013 5.841738 38 H 11.208069 10.977447 8.574710 7.378815 7.371398 39 H 13.433033 12.999588 10.596309 9.473762 9.322423 40 H 12.409229 11.385437 9.264923 8.416929 7.934601 41 H 9.933503 8.985740 6.839109 5.935705 5.484823 42 H 4.143983 2.665995 1.087397 2.175499 2.896545 43 H 3.893547 3.176327 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726961 4.044956 3.616469 2.649925 22 C 3.095916 4.133874 4.643442 4.573461 3.880564 23 C 4.720572 5.567125 6.300268 6.604459 6.139456 24 C 4.841465 5.576981 5.999957 6.180789 5.785554 25 C 6.105075 6.668349 6.902524 7.107753 6.857862 26 C 7.184239 7.737164 8.085437 8.398151 8.165728 27 C 8.393886 8.844679 9.059943 9.373644 9.231204 28 C 8.669935 9.021880 9.011184 9.236500 9.178272 29 C 7.809806 8.134471 7.976022 8.089101 8.044965 30 C 6.494072 6.916423 6.853542 6.941258 6.801727 31 C 10.038489 10.319859 10.226173 10.455908 10.464160 32 H 5.612723 6.269281 6.959923 6.533157 5.690512 33 H 5.522164 6.127720 6.006413 4.885297 3.868612 34 H 1.082889 2.109502 3.402440 3.828513 3.433376 35 H 3.300785 2.195728 1.088200 2.160755 3.330644 36 H 3.478941 4.381290 4.359030 3.684828 2.728061 37 H 5.538030 6.326402 7.149655 7.561303 7.141944 38 H 7.236526 7.864433 8.396548 8.771476 8.475820 39 H 9.260524 9.713415 10.000901 10.371310 10.228844 40 H 8.305070 8.541648 8.202114 8.234272 8.265144 41 H 5.936112 6.332333 6.118546 6.072536 5.934848 42 H 4.305812 5.242896 5.254457 4.231880 2.933980 43 H 4.676037 5.872257 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863794 3.586847 2.540165 1.475032 0.000000 26 C 6.097029 4.721654 3.024832 2.507392 1.400824 27 C 7.281675 5.973538 4.407832 3.778585 2.421881 28 C 7.448811 6.305958 5.209429 4.268414 2.793506 29 C 6.486414 5.516682 4.953244 3.764001 2.421446 30 C 5.125064 4.130581 3.771786 2.484877 1.400292 31 C 8.829909 7.726985 6.623694 5.706799 4.231902 32 H 6.320224 7.339358 9.052713 9.475916 10.908696 33 H 4.999398 6.450235 8.783475 8.595305 9.769726 34 H 2.968770 3.076152 4.279156 4.701678 6.052667 35 H 4.842938 5.244585 6.654026 6.264975 6.981871 36 H 1.085542 2.129428 4.483871 3.906917 4.937875 37 H 4.931126 3.482383 1.080023 2.211394 2.944254 38 H 6.291918 4.839889 2.725382 2.734145 2.161374 39 H 8.227238 6.869125 5.071577 4.655328 3.406622 40 H 6.949373 6.155331 5.896406 4.634549 3.406264 41 H 4.466931 3.730120 4.035686 2.673466 2.145541 42 H 2.752522 4.145136 6.480884 6.199313 7.341424 43 H 3.077334 4.102057 6.081184 6.113095 7.381787 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926387 13.249439 13.639031 12.769226 11.391960 33 H 11.047000 12.169954 12.157109 11.016452 9.767274 34 H 6.985993 8.266559 8.714490 7.997206 6.665113 35 H 8.114457 8.972937 8.842815 7.825069 6.828442 36 H 6.256478 7.319953 7.303548 6.217673 4.927902 37 H 2.914797 4.248421 5.283666 5.309340 4.310928 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599594 9.713027 9.737724 8.653321 7.387279 43 H 8.470711 9.682867 9.934971 9.031902 7.721396 31 32 33 34 35 31 C 0.000000 32 H 15.054184 0.000000 33 H 13.448186 4.165531 0.000000 34 H 10.112854 5.561709 6.092751 0.000000 35 H 9.972620 8.003799 6.997610 4.185578 0.000000 36 H 8.622636 6.889625 4.865448 3.979351 5.083136 37 H 6.626398 9.743007 9.761301 4.968424 7.445124 38 H 4.587856 11.772494 11.255780 6.877805 8.490742 39 H 2.672164 14.060657 13.148259 9.052613 9.897809 40 H 2.673248 13.250274 11.202941 8.612460 7.985605 41 H 4.602988 10.766436 8.885880 6.258013 6.131315 42 H 11.045227 5.193493 2.568674 4.792612 6.215871 43 H 11.294507 4.798112 3.534790 4.763702 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605877 2.255526 0.000000 39 H 8.319468 4.703011 2.462462 0.000000 40 H 6.541009 6.331127 4.957396 4.298186 0.000000 41 H 4.124351 4.781599 4.293615 4.957498 2.485962 42 H 2.492204 7.489580 8.827400 10.679995 8.921722 43 H 3.227041 6.963872 8.499256 10.550107 9.473400 41 42 43 41 H 0.000000 42 H 6.571602 0.000000 43 H 7.097950 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256883 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7042945573 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000020 0.000017 -0.000011 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1535. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2838 1353. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2890. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3329 327. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001536 -0.000000447 -0.000000063 2 9 -0.000000650 -0.000002044 0.000000403 3 9 -0.000001804 0.000001293 -0.000000022 4 8 0.000001027 0.000000698 -0.000000225 5 1 0.000001124 0.000000915 -0.000000315 6 7 -0.000000622 0.000002574 -0.000000501 7 7 0.000000636 0.000001903 -0.000000344 8 7 -0.000000278 0.000002166 -0.000000383 9 7 0.000000217 -0.000000167 0.000000023 10 7 -0.000000211 -0.000002283 0.000000358 11 6 0.000000211 0.000001922 -0.000000329 12 6 -0.000000606 0.000002428 -0.000000151 13 6 0.000000017 0.000002025 -0.000000382 14 6 0.000000326 0.000001241 -0.000000221 15 6 -0.000000473 0.000000209 -0.000000042 16 6 -0.000000290 -0.000000628 0.000000124 17 6 -0.000000916 -0.000001076 0.000000294 18 6 -0.000001634 -0.000001126 0.000000329 19 6 -0.000002043 -0.000000229 0.000000186 20 6 -0.000001487 0.000000701 0.000000039 21 6 -0.000000106 0.000000614 0.000000086 22 6 0.000000517 0.000000060 -0.000000096 23 6 0.000001650 -0.000000908 -0.000000021 24 6 0.000000778 -0.000000830 0.000000009 25 6 0.000000608 -0.000001052 0.000000167 26 6 0.000001254 -0.000001553 0.000000153 27 6 0.000001067 -0.000001624 0.000000248 28 6 0.000000165 -0.000001730 0.000000243 29 6 -0.000000537 -0.000001289 0.000000462 30 6 -0.000000240 -0.000000922 0.000000173 31 6 0.000000029 -0.000002032 0.000000266 32 1 0.000000605 0.000001884 -0.000000454 33 1 -0.000001372 0.000002898 -0.000000378 34 1 0.000000491 -0.000000822 0.000000073 35 1 -0.000002218 -0.000001571 0.000000548 36 1 -0.000000558 0.000001064 -0.000000150 37 1 0.000002176 -0.000001357 0.000000018 38 1 0.000001923 -0.000001681 0.000000066 39 1 0.000001530 -0.000002219 0.000000182 40 1 -0.000001096 -0.000001112 0.000000290 41 1 -0.000000690 -0.000000531 0.000000147 42 1 -0.000000625 0.000002243 -0.000000326 43 1 0.000000567 0.000002395 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002898 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 0.000000201 RMS 0.000000050 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= 3.64D-12 DEPred=-3.65D-11 R=-9.96D-02 Trust test=-9.96D-02 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-4.62548626D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49782 0.50218 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001548 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 -0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 -0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 -0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 -0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 -0.00000 0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 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-0.00000 -0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.468338D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584619 5.330261 7.265208 2 9 0 -1.125416 7.963682 3.821207 3 9 0 3.877718 9.621050 3.833784 4 8 0 3.100378 5.639145 4.899510 5 1 0 3.273670 5.388921 3.970148 6 7 0 5.295568 7.402822 0.961024 7 7 0 4.412877 6.002091 2.487236 8 7 0 4.967169 7.072490 3.096495 9 7 0 2.037909 7.548862 8.475189 10 7 0 -0.336792 9.378604 15.477749 11 6 0 4.632037 6.248124 1.207811 12 6 0 5.484382 7.896135 2.171190 13 6 0 4.926703 7.188451 4.545418 14 6 0 3.519856 6.944320 5.056012 15 6 0 2.407638 8.020051 4.911256 16 6 0 1.048157 7.531990 4.566378 17 6 0 0.103984 8.391358 4.139976 18 6 0 0.340284 9.823174 4.264329 19 6 0 1.629397 10.191012 4.202186 20 6 0 2.656468 9.360467 4.347688 21 6 0 3.044768 7.597286 6.287410 22 6 0 2.261839 6.935268 7.351263 23 6 0 0.958164 5.544112 8.847034 24 6 0 1.299523 6.773128 9.341383 25 6 0 0.947517 7.316333 10.666804 26 6 0 0.338419 6.517499 11.643110 27 6 0 0.004399 7.043552 12.880766 28 6 0 0.282823 8.386616 13.160066 29 6 0 0.896325 9.193157 12.195958 30 6 0 1.224940 8.657236 10.959775 31 6 0 -0.060406 8.936571 14.444094 32 1 0 4.301038 5.570784 0.434182 33 1 0 5.970553 8.826975 2.424555 34 1 0 0.817713 6.479362 4.673700 35 1 0 -0.478029 10.458590 4.597180 36 1 0 3.667897 8.390607 6.688351 37 1 0 0.377287 4.763383 9.315537 38 1 0 0.129725 5.472119 11.442454 39 1 0 -0.466033 6.422473 13.634626 40 1 0 1.110241 10.232247 12.419973 41 1 0 1.700125 9.271588 10.204308 42 1 0 5.298537 8.173776 4.816167 43 1 0 5.571028 6.420328 4.982511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112763 0.000000 3 F 5.953473 5.270520 0.000000 4 O 2.826564 4.942018 4.194710 0.000000 5 H 3.703208 5.099366 4.277194 0.977934 0.000000 6 N 7.603248 7.051542 3.896611 4.841599 4.147131 7 N 5.592800 6.024949 3.898263 2.770099 1.967943 8 N 5.644038 6.199922 2.868041 2.964835 2.542757 9 N 2.567434 5.642540 5.405692 4.190625 5.146634 10 N 9.355573 11.768556 12.385588 11.734429 12.703459 11 C 6.842607 6.551430 4.340663 4.042953 3.195919 12 C 6.909478 6.812970 2.884600 4.268630 3.796001 13 C 4.692510 6.144396 2.743051 2.420989 2.510331 14 C 3.351250 4.913491 2.964252 1.379831 1.912845 15 C 3.667890 3.697818 2.425959 2.479665 2.925499 16 C 3.524072 2.337960 3.592671 2.811663 3.146608 17 C 4.618406 1.340128 3.980825 4.138834 4.369254 18 C 5.544359 2.408805 3.569267 5.052491 5.324838 19 C 5.745521 3.563024 2.348516 4.834205 5.081098 20 C 5.089533 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858687 3.287812 2.400766 3.209202 22 C 1.744156 4.999242 4.711385 2.897270 3.853171 23 C 1.714746 5.954374 7.090691 4.492334 5.400895 24 C 2.544337 6.145738 6.715012 4.925367 5.887567 25 C 3.990143 7.181805 7.783827 6.380396 7.346503 26 C 4.704103 8.088043 9.118346 7.340032 8.292390 27 C 6.080046 9.175987 10.173199 8.675131 9.634576 28 C 6.766487 9.453905 10.071079 9.150082 10.118594 29 C 6.301430 8.702615 8.888068 8.409935 9.369522 30 C 4.984773 7.547473 7.664588 7.025166 7.983362 31 C 8.200487 10.720378 11.338255 10.581241 11.550127 32 H 7.355250 6.829663 5.304823 4.624436 3.686681 33 H 7.409140 7.283453 2.645079 4.952329 4.634896 34 H 2.936749 2.589537 4.465344 2.442850 2.777728 35 H 6.137806 2.691805 4.500753 6.010279 6.337978 36 H 3.746803 5.601664 3.115537 3.330551 4.068681 37 H 2.445986 6.533582 8.117854 5.261509 6.111752 38 H 4.425633 8.115828 9.442083 7.187684 8.107198 39 H 6.779940 9.955567 11.187295 9.467584 10.414208 40 H 7.129244 9.169697 9.041855 9.034080 9.976863 41 H 4.917897 7.101991 6.741484 6.579987 7.511052 42 H 5.279827 6.503942 2.253531 3.356070 3.545597 43 H 4.721272 6.969429 3.798880 2.592537 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191236 6.624844 6.143114 0.000000 10 N 15.695939 14.237754 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825356 15.431146 12 C 1.320421 2.198957 1.342420 7.192995 14.599599 13 C 3.609695 2.430552 1.454119 4.890616 12.329518 14 C 4.486903 2.878175 2.439436 3.775236 11.375943 15 C 4.932083 3.737516 3.277565 3.613909 11.001287 16 C 5.572770 4.240845 4.210743 4.032207 11.152850 17 C 6.167291 5.196798 5.145760 4.821197 11.389207 18 C 6.428434 5.860440 5.508010 5.077969 11.242636 19 C 5.632046 5.313744 4.699836 5.040476 11.474503 20 C 4.718762 4.221960 3.484203 4.549812 11.525545 21 C 5.785698 4.342545 3.762044 2.408835 9.953410 22 C 7.089236 5.399680 5.043877 1.299943 8.874827 23 C 9.190051 7.252022 7.174731 2.307193 7.768308 24 C 9.305660 7.567484 7.248439 1.377413 6.864475 25 C 10.635563 8.980050 8.574768 2.458903 5.389582 26 C 11.809491 10.034784 9.735398 3.740013 4.831799 27 C 13.046294 11.337760 10.970956 4.878484 3.509017 28 C 13.225433 11.689851 11.177902 5.072498 2.596077 29 C 12.197638 10.807791 10.191626 4.225050 3.510715 30 C 10.868237 9.433804 8.851377 2.839468 4.834405 31 C 14.588764 13.099157 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584425 16.196230 33 H 2.150754 3.226493 2.129907 7.328672 14.507680 34 H 5.889646 4.234811 4.478545 4.133283 11.245709 35 H 7.476213 6.945014 6.585432 5.462181 10.934948 36 H 6.035504 4.889722 4.040665 2.560895 9.709129 37 H 10.047587 8.027831 8.066937 3.350035 7.731949 38 H 11.843729 9.940935 9.778399 4.093737 5.635767 39 H 13.956264 12.175582 11.874106 5.844507 3.486046 40 H 12.523184 11.289859 10.572947 4.860293 3.488925 41 H 10.092462 8.809190 8.125922 2.464089 5.654172 42 H 3.931476 3.305228 2.068794 4.940714 12.119318 43 H 4.148919 2.782559 2.084950 5.094636 12.401764 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065745 3.617667 1.516418 0.000000 15 C 4.669388 4.121853 2.677888 1.554085 0.000000 16 C 5.076660 5.054664 3.893787 2.587352 1.485037 17 C 5.804680 5.750657 4.986982 3.821155 2.457553 18 C 6.367293 5.878474 5.296793 4.361678 2.818461 19 C 5.790379 4.924664 4.472741 3.852774 2.412781 20 C 4.842353 3.857268 3.148129 2.661753 1.475209 21 C 5.490172 4.794194 2.596799 1.472554 1.574313 22 C 6.620574 6.175857 3.877933 2.617416 2.674255 23 C 8.505922 8.401522 6.079231 4.784841 4.870482 24 C 8.805468 8.377700 6.027454 4.829450 4.733789 25 C 10.207316 9.648564 7.302167 6.183552 5.979424 26 C 11.287301 10.867329 8.478193 7.327590 7.201193 27 C 12.581956 12.060354 9.681327 8.578757 8.381062 28 C 12.897488 12.167670 9.859685 8.845015 8.525965 29 C 11.973643 11.100834 8.876573 7.932151 7.531741 30 C 10.607211 9.795986 7.550122 6.561641 6.195914 31 C 14.298460 13.507456 11.221006 10.243214 9.889704 32 H 1.080210 3.134448 4.462126 4.884482 5.443167 33 H 3.150011 1.080287 2.876186 4.058925 4.419183 34 H 5.158965 5.481570 4.171698 2.768380 2.226661 35 H 7.438321 6.928344 6.317247 5.342631 3.791067 36 H 5.962895 4.893758 2.760785 2.185908 2.209894 37 H 9.275913 9.324068 7.023686 5.725013 5.841737 38 H 11.208073 10.977456 8.574724 7.378821 7.371390 39 H 13.433035 12.999595 10.596321 9.473766 9.322414 40 H 12.409225 11.385434 9.264918 8.416926 7.934600 41 H 9.933498 8.985736 6.839100 5.935701 5.484826 42 H 4.143982 2.665994 1.087397 2.175499 2.896544 43 H 3.893548 3.176325 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746065 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726960 4.044956 3.616469 2.649925 22 C 3.095913 4.133872 4.643440 4.573460 3.880565 23 C 4.720569 5.567120 6.300265 6.604457 6.139456 24 C 4.841459 5.576972 5.999950 6.180784 5.785552 25 C 6.105066 6.668337 6.902512 7.107745 6.857859 26 C 7.184222 7.737139 8.085413 8.398135 8.165721 27 C 8.393869 8.844654 9.059917 9.373627 9.231196 28 C 8.669925 9.021864 9.011168 9.236489 9.178267 29 C 7.809803 8.134466 7.976017 8.089098 8.044963 30 C 6.494070 6.916422 6.853541 6.941258 6.801727 31 C 10.038478 10.319842 10.226155 10.455896 10.464154 32 H 5.612719 6.269276 6.959915 6.533148 5.690505 33 H 5.522172 6.127730 6.006423 4.885305 3.868620 34 H 1.082889 2.109502 3.402441 3.828512 3.433376 35 H 3.300785 2.195729 1.088200 2.160755 3.330644 36 H 3.478941 4.381290 4.359030 3.684829 2.728062 37 H 5.538028 6.326399 7.149654 7.561302 7.141944 38 H 7.236504 7.864401 8.396516 8.771456 8.475811 39 H 9.260502 9.713382 10.000869 10.371289 10.228833 40 H 8.305071 8.541650 8.202116 8.234274 8.265144 41 H 5.936119 6.332345 6.118559 6.072546 5.934853 42 H 4.305812 5.242896 5.254457 4.231879 2.933980 43 H 4.676037 5.872257 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097031 4.721655 3.024832 2.507392 1.400824 27 C 7.281676 5.973539 4.407831 3.778585 2.421881 28 C 7.448811 6.305959 5.209430 4.268415 2.793507 29 C 6.486413 5.516681 4.953246 3.764001 2.421446 30 C 5.125062 4.130580 3.771788 2.484877 1.400292 31 C 8.829909 7.726985 6.623695 5.706799 4.231903 32 H 6.320222 7.339357 9.052713 9.475915 10.908694 33 H 4.999401 6.450238 8.783478 8.595308 9.769730 34 H 2.968769 3.076149 4.279152 4.701671 6.052658 35 H 4.842936 5.244583 6.654022 6.264965 6.981856 36 H 1.085542 2.129428 4.483871 3.906918 4.937876 37 H 4.931126 3.482383 1.080023 2.211394 2.944255 38 H 6.291922 4.839892 2.725380 2.734145 2.161374 39 H 8.227240 6.869126 5.071576 4.655328 3.406622 40 H 6.949370 6.155329 5.896408 4.634549 3.406264 41 H 4.466927 3.730118 4.035688 2.673466 2.145541 42 H 2.752522 4.145136 6.480885 6.199315 7.341427 43 H 3.077334 4.102059 6.081185 6.113100 7.381793 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438396 2.456682 3.724329 32 H 11.926387 13.249438 13.639029 12.769223 11.391957 33 H 11.047007 12.169961 12.157113 11.016452 9.767274 34 H 6.985976 8.266542 8.714479 7.997202 6.665112 35 H 8.114427 8.972905 8.842794 7.825063 6.828440 36 H 6.256484 7.319957 7.303549 6.217671 4.927899 37 H 2.914795 4.248420 5.283668 5.309343 4.310931 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599603 9.713036 9.737728 8.653319 7.387276 43 H 8.470727 9.682882 9.934979 9.031902 7.721394 31 32 33 34 35 31 C 0.000000 32 H 15.054181 0.000000 33 H 13.448190 4.165531 0.000000 34 H 10.112842 5.561707 6.092759 0.000000 35 H 9.972596 8.003792 6.997620 4.185578 0.000000 36 H 8.622637 6.889623 4.865450 3.979351 5.083134 37 H 6.626400 9.743007 9.761303 4.968421 7.445122 38 H 4.587856 11.772495 11.255791 6.877782 8.490703 39 H 2.672164 14.060656 13.148268 9.052592 9.897768 40 H 2.673248 13.250269 11.202938 8.612461 7.985608 41 H 4.602988 10.766432 8.885876 6.258019 6.131330 42 H 11.045230 5.193493 2.568673 4.792612 6.215870 43 H 11.294516 4.798114 3.534786 4.763702 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605885 2.255520 0.000000 39 H 8.319474 4.703009 2.462462 0.000000 40 H 6.541004 6.331131 4.957396 4.298185 0.000000 41 H 4.124343 4.781603 4.293615 4.957497 2.485961 42 H 2.492203 7.489580 8.827415 10.680007 8.921715 43 H 3.227042 6.963873 8.499279 10.550128 9.473394 41 42 43 41 H 0.000000 42 H 6.571592 0.000000 43 H 7.097939 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256888 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7046125599 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1750. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3231 3123. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 636. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2877 1787. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001622 -0.000000410 -0.000000106 2 9 -0.000000639 -0.000002029 0.000000396 3 9 -0.000001708 0.000001349 -0.000000035 4 8 0.000001024 0.000000799 -0.000000150 5 1 0.000001147 0.000000898 -0.000000347 6 7 -0.000000713 0.000002590 -0.000000330 7 7 0.000000557 0.000001791 -0.000000384 8 7 -0.000000147 0.000002259 -0.000000423 9 7 0.000000202 -0.000000289 -0.000000015 10 7 -0.000000199 -0.000002281 0.000000356 11 6 0.000000284 0.000001932 -0.000000377 12 6 -0.000000569 0.000002465 -0.000000276 13 6 -0.000000092 0.000002000 -0.000000326 14 6 0.000000293 0.000001276 -0.000000209 15 6 -0.000000565 0.000000054 -0.000000142 16 6 -0.000000348 -0.000000517 0.000000081 17 6 -0.000000735 -0.000001045 0.000000346 18 6 -0.000001897 -0.000001369 0.000000387 19 6 -0.000002160 0.000000148 0.000000146 20 6 -0.000001345 0.000000381 0.000000186 21 6 -0.000000102 0.000000520 0.000000054 22 6 0.000000459 0.000000107 -0.000000055 23 6 0.000001552 -0.000000857 -0.000000033 24 6 0.000000887 -0.000000702 0.000000080 25 6 0.000000626 -0.000001024 0.000000139 26 6 0.000001323 -0.000001502 0.000000075 27 6 0.000001049 -0.000001851 0.000000243 28 6 0.000000210 -0.000001799 0.000000138 29 6 -0.000000454 -0.000001171 0.000000209 30 6 -0.000000290 -0.000001019 0.000000118 31 6 -0.000000092 -0.000001899 0.000000578 32 1 0.000000603 0.000001889 -0.000000421 33 1 -0.000001371 0.000002851 -0.000000377 34 1 0.000000509 -0.000000736 0.000000070 35 1 -0.000002146 -0.000001591 0.000000512 36 1 -0.000000551 0.000001071 -0.000000153 37 1 0.000002150 -0.000001390 0.000000036 38 1 0.000001965 -0.000001724 0.000000097 39 1 0.000001563 -0.000002233 0.000000243 40 1 -0.000001138 -0.000001056 0.000000316 41 1 -0.000000744 -0.000000526 0.000000173 42 1 -0.000000601 0.000002253 -0.000000329 43 1 0.000000578 0.000002384 -0.000000493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002851 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 0.000000217 RMS 0.000000040 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= -1.41D-11 DEPred=-1.47D-11 R= 9.60D-01 Trust test= 9.60D-01 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.13330384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441030D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 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2.04095 0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 -0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61855 R40 2.04984 0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 -0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 0.00000 0.00000 0.00000 0.00000 1.79422 A4 1.79382 0.00000 0.00000 0.00000 0.00000 1.79382 A5 1.91075 0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27656 -0.00000 0.00000 -0.00000 -0.00000 2.27656 A8 1.95004 0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 -0.00000 0.00000 -0.00000 -0.00000 2.00036 A10 2.15819 -0.00000 0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A12 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 -0.00000 0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 -0.00000 0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 -0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90266 A18 1.95982 0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87436 -0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 -0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97810 -0.00000 0.00000 -0.00000 -0.00000 1.97809 A22 2.01154 -0.00000 0.00000 -0.00000 -0.00000 2.01154 A23 2.00006 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A24 2.11901 0.00000 0.00000 0.00000 0.00000 2.11901 A25 2.10540 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13687 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D99 3.12777 -0.00000 0.00000 -0.00001 -0.00001 3.12776 D100 -0.00893 -0.00000 0.00000 -0.00000 -0.00000 -0.00893 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13537 -0.00000 0.00000 -0.00000 -0.00000 3.13537 D104 -0.00335 -0.00000 0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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 0.000028 0.000004 NO Predicted change in Energy=-1.106672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584604 5.330263 7.265203 2 9 0 -1.125408 7.963705 3.821199 3 9 0 3.877736 9.621048 3.833803 4 8 0 3.100369 5.639142 4.899508 5 1 0 3.273658 5.388918 3.970145 6 7 0 5.295564 7.402823 0.961026 7 7 0 4.412870 6.002088 2.487232 8 7 0 4.967167 7.072482 3.096495 9 7 0 2.037911 7.548858 8.475190 10 7 0 -0.336797 9.378605 15.477747 11 6 0 4.632030 6.248126 1.207808 12 6 0 5.484384 7.896129 2.171194 13 6 0 4.926703 7.188437 4.545419 14 6 0 3.519855 6.944314 5.056012 15 6 0 2.407643 8.020051 4.911257 16 6 0 1.048160 7.531998 4.566374 17 6 0 0.103993 8.391373 4.139973 18 6 0 0.340300 9.823186 4.264333 19 6 0 1.629415 10.191021 4.202193 20 6 0 2.656481 9.360469 4.347697 21 6 0 3.044769 7.597280 6.287412 22 6 0 2.261835 6.935265 7.351262 23 6 0 0.958149 5.544116 8.847030 24 6 0 1.299519 6.773128 9.341382 25 6 0 0.947516 7.316332 10.666804 26 6 0 0.338465 6.517485 11.643128 27 6 0 0.004443 7.043538 12.880783 28 6 0 0.282821 8.386616 13.160065 29 6 0 0.896278 9.193170 12.195939 30 6 0 1.224894 8.657248 10.959756 31 6 0 -0.060409 8.936571 14.444093 32 1 0 4.301027 5.570791 0.434175 33 1 0 5.970558 8.826966 2.424562 34 1 0 0.817711 6.479371 4.673691 35 1 0 -0.478009 10.458606 4.597185 36 1 0 3.667901 8.390598 6.688354 37 1 0 0.377262 4.763393 9.315530 38 1 0 0.129812 5.472093 11.442486 39 1 0 -0.465951 6.422449 13.634658 40 1 0 1.110158 10.232270 12.419941 41 1 0 1.700045 9.271610 10.204275 42 1 0 5.298546 8.173758 4.816172 43 1 0 5.571023 6.420306 4.982507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112763 0.000000 3 F 5.953470 5.270522 0.000000 4 O 2.826564 4.942017 4.194711 0.000000 5 H 3.703208 5.099362 4.277199 0.977934 0.000000 6 N 7.603248 7.051529 3.896615 4.841600 4.147134 7 N 5.592804 6.024943 3.898268 2.770102 1.967947 8 N 5.644040 6.199915 2.868043 2.964835 2.542760 9 N 2.567434 5.642545 5.405683 4.190625 5.146634 10 N 9.355572 11.768558 12.385577 11.734429 12.703459 11 C 6.842610 6.551421 4.340669 4.042955 3.195922 12 C 6.909478 6.812961 2.884603 4.268631 3.796004 13 C 4.692511 6.144395 2.743051 2.420989 2.510332 14 C 3.351251 4.913491 2.964250 1.379832 1.912845 15 C 3.667890 3.697818 2.425958 2.479664 2.925497 16 C 3.524073 2.337960 3.592672 2.811662 3.146604 17 C 4.618406 1.340128 3.980827 4.138833 4.369251 18 C 5.544355 2.408805 3.569267 5.052489 5.324835 19 C 5.745521 3.563025 2.348516 4.834206 5.081099 20 C 5.089531 4.065813 1.350353 3.788113 4.036913 21 C 2.868366 4.858688 3.287806 2.400765 3.209202 22 C 1.744156 4.999245 4.711379 2.897270 3.853171 23 C 1.714746 5.954376 7.090685 4.492335 5.400895 24 C 2.544337 6.145744 6.715004 4.925366 5.887567 25 C 3.990143 7.181811 7.783818 6.380396 7.346502 26 C 4.704103 8.088080 9.118339 7.340028 8.292387 27 C 6.080046 9.176020 10.173191 8.675128 9.634573 28 C 6.766486 9.453908 10.071068 9.150082 10.118593 29 C 6.301429 8.702590 8.888054 8.409937 9.369523 30 C 4.984771 7.547445 7.664574 7.025168 7.983362 31 C 8.200487 10.720381 11.338244 10.581241 11.550127 32 H 7.355253 6.829654 5.304830 4.624440 3.686686 33 H 7.409139 7.283444 2.645076 4.952329 4.634898 34 H 2.936752 2.589537 4.465345 2.442848 2.777722 35 H 6.137801 2.691805 4.500752 6.010276 6.337974 36 H 3.746803 5.601663 3.115526 3.330551 4.068682 37 H 2.445987 6.533581 8.117848 5.261511 6.111753 38 H 4.425633 8.115893 9.442078 7.187676 8.107192 39 H 6.779941 9.955618 11.187288 9.467579 10.414205 40 H 7.129242 9.169651 9.041839 9.034084 9.976865 41 H 4.917895 7.101934 6.741467 6.579992 7.511054 42 H 5.279828 6.503944 2.253531 3.356069 3.545598 43 H 4.721275 6.969427 3.798880 2.592535 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624845 6.143113 0.000000 10 N 15.695936 14.237756 13.665490 7.617284 0.000000 11 C 1.354439 1.321170 2.087827 7.825356 15.431147 12 C 1.320421 2.198957 1.342420 7.192993 14.599597 13 C 3.609695 2.430552 1.454119 4.890616 12.329520 14 C 4.486902 2.878177 2.439436 3.775236 11.375943 15 C 4.932077 3.737514 3.277561 3.613910 11.001288 16 C 5.572761 4.240841 4.210738 4.032212 11.152852 17 C 6.167280 5.196794 5.145754 4.821201 11.389207 18 C 6.428424 5.860436 5.508004 5.077969 11.242632 19 C 5.632039 5.313744 4.699834 5.040476 11.474499 20 C 4.718758 4.221961 3.484201 4.549809 11.525540 21 C 5.785696 4.342546 3.762044 2.408834 9.953410 22 C 7.089234 5.399682 5.043876 1.299943 8.874827 23 C 9.190050 7.252025 7.174732 2.307193 7.768307 24 C 9.305658 7.567485 7.248438 1.377413 6.864475 25 C 10.635560 8.980051 8.574767 2.458903 5.389582 26 C 11.809486 10.034782 9.735390 3.740010 4.831800 27 C 13.046290 11.337758 10.970951 4.878482 3.509017 28 C 13.225430 11.689853 11.177901 5.072498 2.596077 29 C 12.197637 10.807795 10.191631 4.225052 3.510715 30 C 10.868236 9.433808 8.851382 2.839471 4.834405 31 C 14.588761 13.099159 12.550670 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584426 16.196231 33 H 2.150754 3.226493 2.129907 7.328668 14.507676 34 H 5.889636 4.234805 4.478539 4.133290 11.245714 35 H 7.476203 6.945010 6.585427 5.462180 10.934943 36 H 6.035501 4.889723 4.040664 2.560894 9.709129 37 H 10.047588 8.027836 8.066939 3.350035 7.731945 38 H 11.843721 9.940929 9.778385 4.093732 5.635768 39 H 13.956258 12.175578 11.874097 5.844504 3.486046 40 H 12.523184 11.289865 10.572957 4.860297 3.488926 41 H 10.092462 8.809198 8.125933 2.464095 5.654173 42 H 3.931476 3.305228 2.068794 4.940714 12.119320 43 H 4.148919 2.782557 2.084949 5.094639 12.401771 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065745 3.617665 1.516418 0.000000 15 C 4.669384 4.121849 2.677888 1.554084 0.000000 16 C 5.076654 5.054657 3.893786 2.587352 1.485036 17 C 5.804672 5.750649 4.986981 3.821154 2.457553 18 C 6.367287 5.878467 5.296792 4.361677 2.818460 19 C 5.790376 4.924660 4.472742 3.852775 2.412783 20 C 4.842352 3.857265 3.148130 2.661753 1.475209 21 C 5.490172 4.794193 2.596800 1.472554 1.574314 22 C 6.620575 6.175855 3.877934 2.617416 2.674256 23 C 8.505924 8.401521 6.079233 4.784841 4.870482 24 C 8.805468 8.377698 6.027454 4.829450 4.733790 25 C 10.207316 9.648561 7.302167 6.183552 5.979424 26 C 11.287300 10.867321 8.478182 7.327586 7.201200 27 C 12.581955 12.060347 9.681319 8.578753 8.381068 28 C 12.897488 12.167667 9.859686 8.845015 8.525965 29 C 11.973644 11.100836 8.876584 7.932154 7.531735 30 C 10.607211 9.795988 7.550134 6.561645 6.195907 31 C 14.298460 13.507454 11.221008 10.243214 9.889705 32 H 1.080210 3.134448 4.462126 4.884483 5.443164 33 H 3.150011 1.080287 2.876186 4.058923 4.419177 34 H 5.158958 5.481563 4.171696 2.768380 2.226661 35 H 7.438314 6.928337 6.317246 5.342629 3.791066 36 H 5.962895 4.893756 2.760787 2.185908 2.209893 37 H 9.275916 9.324069 7.023689 5.725015 5.841736 38 H 11.208070 10.977443 8.574703 7.378813 7.371401 39 H 13.433033 12.999586 10.596307 9.473761 9.322424 40 H 12.409226 11.385439 9.264936 8.416931 7.934590 41 H 9.933500 8.985743 6.839122 5.935708 5.484810 42 H 4.143983 2.665994 1.087397 2.175499 2.896547 43 H 3.893546 3.176325 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726961 4.044954 3.616469 2.649924 22 C 3.095916 4.133873 4.643438 4.573460 3.880562 23 C 4.720571 5.567122 6.300261 6.604455 6.139453 24 C 4.841463 5.576976 5.999949 6.180783 5.785548 25 C 6.105070 6.668341 6.902512 7.107743 6.857855 26 C 7.184243 7.737168 8.085436 8.398150 8.165725 27 C 8.393887 8.844678 9.059937 9.373639 9.231199 28 C 8.669927 9.021866 9.011165 9.236485 9.178262 29 C 7.809790 8.134444 7.975990 8.089077 8.044950 30 C 6.494056 6.916398 6.853511 6.941236 6.801713 31 C 10.038480 10.319843 10.226152 10.455891 10.464149 32 H 5.612713 6.269268 6.959908 6.533146 5.690504 33 H 5.522164 6.127721 6.006414 4.885298 3.868614 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478941 4.381288 4.359027 3.684826 2.728057 37 H 5.538028 6.326397 7.149648 7.561299 7.141940 38 H 7.236538 7.864449 8.396559 8.771484 8.475822 39 H 9.260529 9.713420 10.000902 10.371310 10.228841 40 H 8.305048 8.541612 8.202071 8.234240 8.265124 41 H 5.936087 6.332295 6.118501 6.072503 5.934828 42 H 4.305814 5.242899 5.254459 4.231884 2.933984 43 H 4.676036 5.872256 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612735 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097026 4.721653 3.024834 2.507391 1.400824 27 C 7.281673 5.973537 4.407833 3.778585 2.421881 28 C 7.448810 6.305958 5.209428 4.268414 2.793506 29 C 6.486415 5.516682 4.953243 3.764001 2.421446 30 C 5.125064 4.130581 3.771784 2.484877 1.400292 31 C 8.829908 7.726985 6.623694 5.706799 4.231903 32 H 6.320223 7.339359 9.052716 9.475917 10.908696 33 H 4.999398 6.450235 8.783475 8.595304 9.769725 34 H 2.968772 3.076154 4.279157 4.701678 6.052666 35 H 4.842934 5.244580 6.654017 6.264963 6.981854 36 H 1.085542 2.129428 4.483871 3.906917 4.937875 37 H 4.931126 3.482383 1.080023 2.211393 2.944253 38 H 6.291914 4.839887 2.725385 2.734144 2.161374 39 H 8.227236 6.869124 5.071578 4.655328 3.406622 40 H 6.949374 6.155331 5.896404 4.634549 3.406264 41 H 4.466933 3.730121 4.035683 2.673466 2.145541 42 H 2.752523 4.145137 6.480885 6.199315 7.341426 43 H 3.077337 4.102062 6.081189 6.113102 7.381796 26 27 28 29 30 26 C 0.000000 27 C 1.385675 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926389 13.249440 13.639029 12.769222 11.391956 33 H 11.046996 12.169951 12.157108 11.016453 9.767275 34 H 6.985999 8.266563 8.714485 7.997194 6.665101 35 H 8.114455 8.972929 8.842789 7.825028 6.828403 36 H 6.256475 7.319951 7.303549 6.217678 4.927907 37 H 2.914800 4.248422 5.283665 5.309337 4.310924 38 H 1.084729 2.133976 3.386433 3.873186 3.402564 39 H 2.149956 1.084136 2.154960 3.406240 3.874066 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083495 42 H 8.599591 9.713026 9.737729 8.653331 7.387288 43 H 8.470713 9.682872 9.934984 9.031923 7.721416 31 32 33 34 35 31 C 0.000000 32 H 15.054182 0.000000 33 H 13.448186 4.165531 0.000000 34 H 10.112848 5.561699 6.092752 0.000000 35 H 9.972591 8.003785 6.997611 4.185577 0.000000 36 H 8.622637 6.889623 4.865446 3.979352 5.083130 37 H 6.626397 9.743012 9.761302 4.968425 7.445114 38 H 4.587857 11.772497 11.255774 6.877820 8.490754 39 H 2.672164 14.060659 13.148254 9.052622 9.897809 40 H 2.673248 13.250268 11.202944 8.612443 7.985550 41 H 4.602989 10.766431 8.885884 6.257994 6.131259 42 H 11.045232 5.193494 2.568673 4.792613 6.215873 43 H 11.294522 4.798113 3.534787 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605870 2.255534 0.000000 39 H 8.319464 4.703014 2.462463 0.000000 40 H 6.541016 6.331123 4.957396 4.298185 0.000000 41 H 4.124360 4.781594 4.293615 4.957498 2.485962 42 H 2.492205 7.489582 8.827391 10.679991 8.921736 43 H 3.227048 6.963878 8.499248 10.550108 9.473426 41 42 43 41 H 0.000000 42 H 6.571617 0.000000 43 H 7.097977 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256889 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7047852241 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000034 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2637 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1998. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2651 2475. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001467 -0.000000341 0.000000021 2 9 -0.000000540 -0.000001947 0.000000410 3 9 -0.000001654 0.000001313 -0.000000114 4 8 0.000000989 0.000000748 -0.000000181 5 1 0.000001191 0.000000999 -0.000000312 6 7 -0.000000311 0.000002317 -0.000000391 7 7 0.000000461 0.000001820 -0.000000319 8 7 0.000000002 0.000001822 -0.000000365 9 7 0.000000229 0.000000083 0.000000063 10 7 -0.000000170 -0.000002250 0.000000395 11 6 0.000000155 0.000002229 -0.000000314 12 6 -0.000001042 0.000002882 -0.000000497 13 6 0.000000144 0.000002046 -0.000000389 14 6 0.000000259 0.000000773 -0.000000170 15 6 -0.000000431 0.000000586 0.000000129 16 6 0.000000021 -0.000000841 0.000000216 17 6 -0.000001291 -0.000001211 0.000000203 18 6 -0.000001493 -0.000000596 0.000000301 19 6 -0.000001929 -0.000000818 0.000000414 20 6 -0.000001846 0.000000907 -0.000000120 21 6 -0.000000011 0.000000752 -0.000000247 22 6 0.000000539 -0.000000108 -0.000000171 23 6 0.000001575 -0.000001131 0.000000086 24 6 0.000000746 -0.000000983 -0.000000110 25 6 0.000000556 -0.000001213 0.000000164 26 6 0.000001121 -0.000001641 0.000000341 27 6 0.000001043 -0.000002032 0.000000027 28 6 0.000000228 -0.000001515 0.000000369 29 6 -0.000000414 -0.000001235 0.000000246 30 6 -0.000000144 -0.000000591 0.000000289 31 6 -0.000000082 -0.000002087 0.000000261 32 1 0.000000606 0.000001864 -0.000000342 33 1 -0.000001284 0.000002877 -0.000000360 34 1 0.000000449 -0.000000830 0.000000097 35 1 -0.000002302 -0.000001622 0.000000508 36 1 -0.000000583 0.000000977 -0.000000118 37 1 0.000002262 -0.000001281 -0.000000031 38 1 0.000001911 -0.000001570 0.000000075 39 1 0.000001519 -0.000002206 0.000000212 40 1 -0.000001093 -0.000001095 0.000000305 41 1 -0.000000713 -0.000000554 0.000000187 42 1 -0.000000630 0.000002229 -0.000000327 43 1 0.000000489 0.000002471 -0.000000443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002882 RMS 0.000001097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000438 RMS 0.000000088 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-13 DEPred=-1.11D-11 R=-8.22D-02 Trust test=-8.22D-02 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.29687804D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25262 0.74738 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 -0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 -0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 -0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 -0.00000 0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 0.00000 2.18770 R16 2.04130 -0.00000 -0.00000 0.00000 -0.00000 2.04130 R17 2.04145 0.00000 -0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 0.00000 0.00000 -0.00000 0.00000 2.86561 R19 2.05488 -0.00000 -0.00000 0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 -0.00000 0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 -0.00000 0.00000 2.93679 R22 2.78272 -0.00000 0.00000 -0.00000 0.00000 2.78272 R23 2.80631 0.00000 0.00000 0.00000 0.00000 2.80631 R24 2.78774 0.00000 0.00000 -0.00000 0.00000 2.78774 R25 2.97502 -0.00000 -0.00000 0.00000 -0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 0.00000 -0.00000 0.00000 0.00000 2.04636 R28 2.75239 0.00000 0.00000 -0.00000 0.00000 2.75239 R29 2.53602 -0.00000 -0.00000 0.00000 -0.00000 2.53602 R30 2.05640 0.00000 -0.00000 0.00000 -0.00000 2.05640 R31 2.51117 -0.00000 -0.00000 0.00000 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0.00747 0.00000 -0.00000 0.00000 -0.00000 0.00747 D92 -3.12401 -0.00000 -0.00000 0.00000 -0.00000 -3.12401 D93 3.13492 0.00000 0.00000 -0.00000 0.00000 3.13493 D94 -0.00541 -0.00000 0.00000 -0.00000 0.00000 -0.00541 D95 -0.00597 0.00000 0.00000 -0.00000 0.00000 -0.00597 D96 3.13687 -0.00000 0.00000 -0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 -0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 -0.00000 -0.00000 -0.00000 -3.14053 D99 3.12776 0.00000 0.00000 -0.00000 0.00000 3.12777 D100 -0.00893 0.00000 0.00000 -0.00000 0.00000 -0.00893 D101 -0.00136 0.00000 0.00000 -0.00000 0.00000 -0.00136 D102 -3.14008 0.00000 -0.00000 -0.00000 -0.00000 -3.14008 D103 3.13537 0.00000 0.00000 -0.00000 0.00000 3.13537 D104 -0.00335 0.00000 0.00000 -0.00000 0.00000 -0.00335 D105 0.00283 0.00000 -0.00000 0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 -0.00000 0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 -0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 0.00000 -0.00000 0.00089 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 0.000021 0.000004 NO Predicted change in Energy=-3.935911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584619 5.330259 7.265208 2 9 0 -1.125413 7.963688 3.821208 3 9 0 3.877724 9.621049 3.833790 4 8 0 3.100377 5.639144 4.899509 5 1 0 3.273666 5.388920 3.970147 6 7 0 5.295564 7.402824 0.961023 7 7 0 4.412872 6.002092 2.487233 8 7 0 4.967168 7.072488 3.096494 9 7 0 2.037911 7.548860 8.475190 10 7 0 -0.336800 9.378607 15.477745 11 6 0 4.632030 6.248127 1.207809 12 6 0 5.484383 7.896134 2.171190 13 6 0 4.926704 7.188446 4.545417 14 6 0 3.519857 6.944318 5.056012 15 6 0 2.407641 8.020050 4.911258 16 6 0 1.048159 7.531991 4.566379 17 6 0 0.103987 8.391362 4.139978 18 6 0 0.340289 9.823176 4.264334 19 6 0 1.629402 10.191014 4.202190 20 6 0 2.656472 9.360467 4.347692 21 6 0 3.044770 7.597283 6.287411 22 6 0 2.261840 6.935266 7.351263 23 6 0 0.958163 5.544112 8.847034 24 6 0 1.299524 6.773127 9.341383 25 6 0 0.947517 7.316332 10.666804 26 6 0 0.338431 6.517496 11.643114 27 6 0 0.004408 7.043549 12.880769 28 6 0 0.282820 8.386617 13.160064 29 6 0 0.896311 9.193161 12.195952 30 6 0 1.224929 8.657239 10.959769 31 6 0 -0.060412 8.936573 14.444092 32 1 0 4.301028 5.570790 0.434178 33 1 0 5.970557 8.826972 2.424556 34 1 0 0.817713 6.479363 4.673699 35 1 0 -0.478022 10.458594 4.597186 36 1 0 3.667901 8.390604 6.688352 37 1 0 0.377284 4.763385 9.315536 38 1 0 0.129748 5.472112 11.442462 39 1 0 -0.466014 6.422468 13.634633 40 1 0 1.110217 10.232254 12.419963 41 1 0 1.700105 9.271594 10.204299 42 1 0 5.298541 8.173770 4.816167 43 1 0 5.571028 6.420321 4.982507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112764 0.000000 3 F 5.953472 5.270520 0.000000 4 O 2.826563 4.942018 4.194710 0.000000 5 H 3.703207 5.099364 4.277195 0.977934 0.000000 6 N 7.603248 7.051537 3.896612 4.841600 4.147133 7 N 5.592800 6.024944 3.898262 2.770100 1.967944 8 N 5.644039 6.199919 2.868041 2.964835 2.542759 9 N 2.567434 5.642539 5.405688 4.190625 5.146634 10 N 9.355572 11.768549 12.385583 11.734430 12.703459 11 C 6.842608 6.551425 4.340663 4.042954 3.195920 12 C 6.909478 6.812968 2.884601 4.268631 3.796003 13 C 4.692510 6.144396 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964251 1.379832 1.912845 15 C 3.667890 3.697818 2.425959 2.479664 2.925498 16 C 3.524073 2.337960 3.592671 2.811662 3.146606 17 C 4.618406 1.340128 3.980826 4.138834 4.369252 18 C 5.544358 2.408805 3.569267 5.052491 5.324836 19 C 5.745521 3.563024 2.348516 4.834205 5.081098 20 C 5.089532 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858687 3.287810 2.400765 3.209202 22 C 1.744156 4.999242 4.711383 2.897270 3.853171 23 C 1.714746 5.954373 7.090689 4.492334 5.400895 24 C 2.544337 6.145737 6.715009 4.925366 5.887567 25 C 3.990143 7.181803 7.783824 6.380396 7.346503 26 C 4.704103 8.088048 9.118343 7.340031 8.292389 27 C 6.080046 9.175990 10.173196 8.675130 9.634575 28 C 6.766486 9.453900 10.071075 9.150082 10.118593 29 C 6.301429 8.702603 8.888063 8.409936 9.369521 30 C 4.984772 7.547461 7.664583 7.025166 7.983361 31 C 8.200487 10.720372 11.338250 10.581242 11.550127 32 H 7.355250 6.829656 5.304823 4.624438 3.686683 33 H 7.409140 7.283453 2.645080 4.952330 4.634898 34 H 2.936750 2.589537 4.465344 2.442849 2.777725 35 H 6.137804 2.691805 4.500753 6.010278 6.337976 36 H 3.746803 5.601663 3.115533 3.330551 4.068681 37 H 2.445987 6.533581 8.117852 5.261509 6.111751 38 H 4.425633 8.115842 9.442081 7.187682 8.107196 39 H 6.779940 9.955575 11.187292 9.467583 10.414207 40 H 7.129243 9.169679 9.041849 9.034081 9.976863 41 H 4.917897 7.101973 6.741478 6.579988 7.511052 42 H 5.279827 6.503943 2.253532 3.356069 3.545598 43 H 4.721272 6.969428 3.798880 2.592536 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624844 6.143113 0.000000 10 N 15.695937 14.237754 13.665491 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431146 12 C 1.320421 2.198957 1.342420 7.192995 14.599599 13 C 3.609695 2.430552 1.454119 4.890617 12.329520 14 C 4.486903 2.878175 2.439436 3.775236 11.375943 15 C 4.932081 3.737513 3.277563 3.613908 11.001286 16 C 5.572766 4.240841 4.210740 4.032207 11.152847 17 C 6.167287 5.196794 5.145757 4.821196 11.389201 18 C 6.428430 5.860435 5.508007 5.077967 11.242628 19 C 5.632043 5.313741 4.699835 5.040474 11.474497 20 C 4.718760 4.221958 3.484201 4.549810 11.525540 21 C 5.785698 4.342544 3.762044 2.408835 9.953410 22 C 7.089235 5.399680 5.043876 1.299943 8.874827 23 C 9.190051 7.252023 7.174731 2.307193 7.768308 24 C 9.305659 7.567483 7.248439 1.377413 6.864475 25 C 10.635562 8.980050 8.574768 2.458903 5.389583 26 C 11.809490 10.034783 9.735396 3.740012 4.831799 27 C 13.046293 11.337759 10.970956 4.878484 3.509017 28 C 13.225432 11.689851 11.177902 5.072498 2.596077 29 C 12.197637 10.807791 10.191627 4.225050 3.510715 30 C 10.868236 9.433804 8.851378 2.839469 4.834405 31 C 14.588763 13.099157 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584424 16.196229 33 H 2.150754 3.226493 2.129907 7.328672 14.507680 34 H 5.889642 4.234806 4.478543 4.133285 11.245707 35 H 7.476209 6.945009 6.585430 5.462178 10.934938 36 H 6.035503 4.889721 4.040665 2.560895 9.709130 37 H 10.047587 8.027832 8.066937 3.350035 7.731948 38 H 11.843727 9.940934 9.778396 4.093736 5.635768 39 H 13.956263 12.175581 11.874105 5.844506 3.486046 40 H 12.523183 11.289859 10.572950 4.860294 3.488925 41 H 10.092461 8.809191 8.125925 2.464091 5.654173 42 H 3.931476 3.305228 2.068794 4.940715 12.119321 43 H 4.148919 2.782559 2.084950 5.094639 12.401770 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065745 3.617667 1.516418 0.000000 15 C 4.669384 4.121852 2.677887 1.554085 0.000000 16 C 5.076656 5.054662 3.893786 2.587352 1.485037 17 C 5.804675 5.750655 4.986981 3.821155 2.457553 18 C 6.367288 5.878473 5.296792 4.361678 2.818460 19 C 5.790376 4.924664 4.472741 3.852774 2.412782 20 C 4.842350 3.857267 3.148130 2.661753 1.475209 21 C 5.490171 4.794194 2.596799 1.472554 1.574314 22 C 6.620574 6.175857 3.877934 2.617416 2.674255 23 C 8.505922 8.401522 6.079232 4.784841 4.870482 24 C 8.805467 8.377700 6.027455 4.829450 4.733788 25 C 10.207316 9.648563 7.302168 6.183552 5.979423 26 C 11.287301 10.867328 8.478191 7.327589 7.201194 27 C 12.581955 12.060353 9.681327 8.578756 8.381062 28 C 12.897487 12.167670 9.859687 8.845016 8.525963 29 C 11.973642 11.100835 8.876578 7.932152 7.531738 30 C 10.607210 9.795987 7.550126 6.561642 6.195911 31 C 14.298459 13.507456 11.221008 10.243214 9.889703 32 H 1.080210 3.134448 4.462126 4.884481 5.443164 33 H 3.150011 1.080287 2.876186 4.058925 4.419183 34 H 5.158961 5.481568 4.171697 2.768380 2.226661 35 H 7.438316 6.928343 6.317247 5.342630 3.791067 36 H 5.962894 4.893758 2.760786 2.185908 2.209894 37 H 9.275913 9.324068 7.023687 5.725013 5.841737 38 H 11.208072 10.977453 8.574720 7.378819 7.371392 39 H 13.433034 12.999594 10.596319 9.473765 9.322416 40 H 12.409224 11.385435 9.264924 8.416927 7.934596 41 H 9.933497 8.985738 6.839107 5.935703 5.484820 42 H 4.143982 2.665994 1.087397 2.175499 2.896546 43 H 3.893548 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726960 4.044955 3.616469 2.649925 22 C 3.095914 4.133872 4.643438 4.573459 3.880564 23 C 4.720569 5.567120 6.300262 6.604456 6.139454 24 C 4.841459 5.576971 5.999947 6.180782 5.785550 25 C 6.105065 6.668335 6.902508 7.107742 6.857856 26 C 7.184226 7.737143 8.085415 8.398136 8.165720 27 C 8.393871 8.844656 9.059918 9.373626 9.231195 28 C 8.669922 9.021860 9.011161 9.236484 9.178263 29 C 7.809797 8.134456 7.976005 8.089089 8.044957 30 C 6.494064 6.916412 6.853529 6.941249 6.801721 31 C 10.038475 10.319837 10.226148 10.455890 10.464150 32 H 5.612714 6.269269 6.959909 6.533144 5.690502 33 H 5.522172 6.127730 6.006423 4.885306 3.868620 34 H 1.082889 2.109502 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381289 4.359029 3.684827 2.728060 37 H 5.538027 6.326398 7.149651 7.561300 7.141942 38 H 7.236512 7.864410 8.396524 8.771461 8.475813 39 H 9.260507 9.713388 10.000872 10.371291 10.228833 40 H 8.305062 8.541635 8.202099 8.234260 8.265136 41 H 5.936109 6.332329 6.118540 6.072531 5.934844 42 H 4.305813 5.242898 5.254458 4.231882 2.933982 43 H 4.676037 5.872256 6.281387 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540166 1.475033 0.000000 26 C 6.097030 4.721654 3.024832 2.507392 1.400824 27 C 7.281675 5.973538 4.407832 3.778585 2.421881 28 C 7.448811 6.305958 5.209429 4.268414 2.793507 29 C 6.486413 5.516681 4.953245 3.764001 2.421446 30 C 5.125062 4.130580 3.771787 2.484877 1.400292 31 C 8.829909 7.726985 6.623695 5.706799 4.231903 32 H 6.320222 7.339357 9.052713 9.475914 10.908694 33 H 4.999401 6.450238 8.783478 8.595308 9.769729 34 H 2.968770 3.076150 4.279153 4.701672 6.052659 35 H 4.842935 5.244580 6.654019 6.264961 6.981850 36 H 1.085542 2.129428 4.483871 3.906918 4.937876 37 H 4.931126 3.482383 1.080023 2.211394 2.944254 38 H 6.291920 4.839891 2.725381 2.734145 2.161374 39 H 8.227239 6.869125 5.071577 4.655328 3.406622 40 H 6.949371 6.155330 5.896407 4.634549 3.406264 41 H 4.466928 3.730118 4.035686 2.673466 2.145541 42 H 2.752522 4.145137 6.480885 6.199316 7.341428 43 H 3.077336 4.102060 6.081187 6.113102 7.381797 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249438 13.639027 12.769221 11.391955 33 H 11.047006 12.169960 12.157113 11.016453 9.767275 34 H 6.985980 8.266546 8.714478 7.997198 6.665107 35 H 8.114429 8.972905 8.842785 7.825047 6.828425 36 H 6.256482 7.319956 7.303550 6.217673 4.927901 37 H 2.914796 4.248421 5.283667 5.309341 4.310929 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599601 9.713035 9.737730 8.653323 7.387280 43 H 8.470726 9.682883 9.934984 9.031910 7.721402 31 32 33 34 35 31 C 0.000000 32 H 15.054180 0.000000 33 H 13.448190 4.165531 0.000000 34 H 10.112841 5.561702 6.092758 0.000000 35 H 9.972587 8.003785 6.997620 4.185578 0.000000 36 H 8.622638 6.889623 4.865450 3.979351 5.083132 37 H 6.626399 9.743008 9.761303 4.968422 7.445118 38 H 4.587856 11.772495 11.255788 6.877791 8.490712 39 H 2.672164 14.060657 13.148266 9.052598 9.897772 40 H 2.673248 13.250267 11.202941 8.612454 7.985585 41 H 4.602988 10.766430 8.885879 6.258011 6.131307 42 H 11.045233 5.193493 2.568673 4.792612 6.215872 43 H 11.294522 4.798114 3.534785 4.763701 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605882 2.255523 0.000000 39 H 8.319472 4.703010 2.462462 0.000000 40 H 6.541008 6.331129 4.957396 4.298186 0.000000 41 H 4.124347 4.781600 4.293615 4.957498 2.485962 42 H 2.492204 7.489581 8.827410 10.680004 8.921722 43 H 3.227045 6.963875 8.499273 10.550126 9.473406 41 42 43 41 H 0.000000 42 H 6.571599 0.000000 43 H 7.097951 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256890 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7048134281 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2854. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2852 1709. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3418 2672. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001564 -0.000000403 -0.000000099 2 9 -0.000000584 -0.000001995 0.000000410 3 9 -0.000001620 0.000001369 -0.000000085 4 8 0.000001034 0.000000772 -0.000000187 5 1 0.000001150 0.000000944 -0.000000320 6 7 -0.000000581 0.000002528 -0.000000341 7 7 0.000000542 0.000001807 -0.000000336 8 7 -0.000000057 0.000002189 -0.000000386 9 7 0.000000188 -0.000000211 0.000000086 10 7 -0.000000215 -0.000002253 0.000000421 11 6 0.000000248 0.000002029 -0.000000419 12 6 -0.000000760 0.000002529 -0.000000346 13 6 -0.000000023 0.000001989 -0.000000366 14 6 0.000000277 0.000001116 -0.000000226 15 6 -0.000000539 0.000000164 -0.000000053 16 6 -0.000000294 -0.000000564 0.000000104 17 6 -0.000000842 -0.000001117 0.000000299 18 6 -0.000001774 -0.000001128 0.000000385 19 6 -0.000002105 -0.000000175 0.000000238 20 6 -0.000001581 0.000000562 0.000000096 21 6 -0.000000086 0.000000610 -0.000000059 22 6 0.000000484 -0.000000000 -0.000000098 23 6 0.000001592 -0.000000887 0.000000022 24 6 0.000000819 -0.000000744 0.000000068 25 6 0.000000628 -0.000001065 0.000000103 26 6 0.000001294 -0.000001511 0.000000116 27 6 0.000001059 -0.000001870 0.000000225 28 6 0.000000193 -0.000001721 0.000000247 29 6 -0.000000460 -0.000001196 0.000000219 30 6 -0.000000271 -0.000000951 0.000000173 31 6 -0.000000037 -0.000002000 0.000000362 32 1 0.000000601 0.000001879 -0.000000391 33 1 -0.000001353 0.000002836 -0.000000369 34 1 0.000000495 -0.000000764 0.000000083 35 1 -0.000002178 -0.000001613 0.000000505 36 1 -0.000000544 0.000001059 -0.000000122 37 1 0.000002174 -0.000001365 0.000000014 38 1 0.000001959 -0.000001690 0.000000101 39 1 0.000001574 -0.000002223 0.000000230 40 1 -0.000001146 -0.000001070 0.000000306 41 1 -0.000000761 -0.000000527 0.000000179 42 1 -0.000000621 0.000002250 -0.000000319 43 1 0.000000557 0.000002412 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002836 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 0.000000102 RMS 0.000000021 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= -2.36D-11 DEPred=-3.94D-11 R= 6.01D-01 Trust test= 6.01D-01 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-9.52283835D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78913 0.21087 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000536 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 -0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 -0.00000 0.00000 0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 -0.00000 0.00000 0.00000 2.74789 R13 2.45654 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0.00000 0.00747 D92 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12401 D93 3.13493 -0.00000 -0.00000 -0.00000 -0.00000 3.13492 D94 -0.00541 -0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D99 3.12777 0.00000 -0.00000 0.00000 -0.00000 3.12777 D100 -0.00893 -0.00000 -0.00000 -0.00000 -0.00000 -0.00893 D101 -0.00136 -0.00000 -0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13537 -0.00000 -0.00000 -0.00000 -0.00000 3.13537 D104 -0.00335 -0.00000 -0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 -0.00000 0.00000 -3.14003 D107 3.14155 0.00000 -0.00000 0.00000 0.00000 3.14155 D108 -0.00131 -0.00000 -0.00000 0.00000 0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000030 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.606034D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584619 5.330259 7.265207 2 9 0 -1.125413 7.963693 3.821214 3 9 0 3.877726 9.621048 3.833791 4 8 0 3.100377 5.639143 4.899509 5 1 0 3.273664 5.388919 3.970146 6 7 0 5.295563 7.402824 0.961022 7 7 0 4.412869 6.002092 2.487231 8 7 0 4.967167 7.072487 3.096492 9 7 0 2.037913 7.548858 8.475190 10 7 0 -0.336806 9.378610 15.477741 11 6 0 4.632027 6.248128 1.207807 12 6 0 5.484383 7.896132 2.171189 13 6 0 4.926705 7.188444 4.545416 14 6 0 3.519858 6.944316 5.056012 15 6 0 2.407643 8.020049 4.911258 16 6 0 1.048160 7.531992 4.566380 17 6 0 0.103988 8.391365 4.139983 18 6 0 0.340292 9.823179 4.264341 19 6 0 1.629406 10.191015 4.202196 20 6 0 2.656475 9.360467 4.347694 21 6 0 3.044772 7.597282 6.287411 22 6 0 2.261842 6.935265 7.351263 23 6 0 0.958163 5.544112 8.847034 24 6 0 1.299525 6.773127 9.341383 25 6 0 0.947518 7.316332 10.666804 26 6 0 0.338439 6.517494 11.643117 27 6 0 0.004414 7.043548 12.880771 28 6 0 0.282817 8.386618 13.160062 29 6 0 0.896302 9.193164 12.195947 30 6 0 1.224921 8.657241 10.959765 31 6 0 -0.060416 8.936575 14.444089 32 1 0 4.301023 5.570793 0.434175 33 1 0 5.970559 8.826969 2.424556 34 1 0 0.817714 6.479364 4.673698 35 1 0 -0.478017 10.458597 4.597196 36 1 0 3.667903 8.390601 6.688353 37 1 0 0.377282 4.763385 9.315535 38 1 0 0.129763 5.472108 11.442467 39 1 0 -0.466003 6.422465 13.634637 40 1 0 1.110201 10.232259 12.419956 41 1 0 1.700092 9.271597 10.204293 42 1 0 5.298544 8.173767 4.816167 43 1 0 5.571028 6.420317 4.982505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112763 0.000000 3 F 5.953472 5.270520 0.000000 4 O 2.826564 4.942019 4.194711 0.000000 5 H 3.703208 5.099365 4.277195 0.977934 0.000000 6 N 7.603249 7.051539 3.896611 4.841600 4.147133 7 N 5.592801 6.024944 3.898262 2.770100 1.967945 8 N 5.644039 6.199920 2.868041 2.964835 2.542759 9 N 2.567434 5.642537 5.405688 4.190625 5.146634 10 N 9.355572 11.768540 12.385582 11.734430 12.703459 11 C 6.842608 6.551425 4.340663 4.042954 3.195920 12 C 6.909478 6.812969 2.884602 4.268632 3.796003 13 C 4.692511 6.144396 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964252 1.379832 1.912845 15 C 3.667890 3.697818 2.425959 2.479664 2.925497 16 C 3.524072 2.337960 3.592671 2.811663 3.146605 17 C 4.618405 1.340128 3.980826 4.138834 4.369252 18 C 5.544356 2.408805 3.569267 5.052491 5.324836 19 C 5.745520 3.563024 2.348516 4.834205 5.081098 20 C 5.089532 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858686 3.287810 2.400765 3.209202 22 C 1.744156 4.999241 4.711383 2.897270 3.853171 23 C 1.714746 5.954371 7.090689 4.492334 5.400895 24 C 2.544337 6.145734 6.715009 4.925366 5.887567 25 C 3.990143 7.181798 7.783823 6.380396 7.346503 26 C 4.704103 8.088048 9.118343 7.340031 8.292389 27 C 6.080046 9.175988 10.173195 8.675130 9.634575 28 C 6.766486 9.453892 10.071074 9.150082 10.118593 29 C 6.301429 8.702591 8.888061 8.409936 9.369522 30 C 4.984772 7.547450 7.664582 7.025167 7.983362 31 C 8.200487 10.720364 11.338249 10.581242 11.550127 32 H 7.355251 6.829657 5.304822 4.624438 3.686683 33 H 7.409141 7.283455 2.645081 4.952330 4.634898 34 H 2.936751 2.589537 4.465344 2.442849 2.777724 35 H 6.137801 2.691805 4.500753 6.010277 6.337976 36 H 3.746803 5.601662 3.115533 3.330552 4.068681 37 H 2.445987 6.533577 8.117852 5.261510 6.111752 38 H 4.425633 8.115847 9.442081 7.187681 8.107196 39 H 6.779940 9.955575 11.187292 9.467582 10.414207 40 H 7.129243 9.169664 9.041847 9.034082 9.976863 41 H 4.917896 7.101957 6.741476 6.579989 7.511052 42 H 5.279827 6.503944 2.253533 3.356070 3.545598 43 H 4.721273 6.969428 3.798881 2.592536 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624844 6.143114 0.000000 10 N 15.695938 14.237754 13.665492 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431146 12 C 1.320421 2.198957 1.342420 7.192995 14.599600 13 C 3.609695 2.430552 1.454119 4.890617 12.329522 14 C 4.486903 2.878175 2.439436 3.775237 11.375944 15 C 4.932080 3.737511 3.277562 3.613908 11.001284 16 C 5.572766 4.240840 4.210740 4.032207 11.152844 17 C 6.167289 5.196794 5.145758 4.821194 11.389193 18 C 6.428432 5.860435 5.508008 5.077963 11.242618 19 C 5.632044 5.313741 4.699835 5.040471 11.474490 20 C 4.718760 4.221957 3.484201 4.549809 11.525537 21 C 5.785698 4.342544 3.762044 2.408835 9.953410 22 C 7.089236 5.399680 5.043877 1.299943 8.874827 23 C 9.190051 7.252023 7.174732 2.307193 7.768308 24 C 9.305659 7.567483 7.248439 1.377413 6.864475 25 C 10.635562 8.980050 8.574769 2.458903 5.389582 26 C 11.809490 10.034783 9.735396 3.740012 4.831800 27 C 13.046293 11.337759 10.970955 4.878484 3.509017 28 C 13.225432 11.689851 11.177903 5.072498 2.596077 29 C 12.197638 10.807791 10.191629 4.225050 3.510715 30 C 10.868237 9.433805 8.851380 2.839469 4.834405 31 C 14.588763 13.099157 12.550672 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584424 16.196228 33 H 2.150754 3.226493 2.129907 7.328673 14.507681 34 H 5.889641 4.234804 4.478542 4.133285 11.245706 35 H 7.476212 6.945009 6.585430 5.462172 10.934925 36 H 6.035503 4.889721 4.040665 2.560896 9.709130 37 H 10.047588 8.027832 8.066938 3.350035 7.731947 38 H 11.843726 9.940933 9.778394 4.093735 5.635768 39 H 13.956262 12.175580 11.874104 5.844506 3.486047 40 H 12.523183 11.289860 10.572952 4.860295 3.488925 41 H 10.092461 8.809192 8.125927 2.464092 5.654173 42 H 3.931476 3.305228 2.068794 4.940716 12.119323 43 H 4.148919 2.782559 2.084950 5.094640 12.401774 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065745 3.617667 1.516418 0.000000 15 C 4.669383 4.121852 2.677887 1.554084 0.000000 16 C 5.076655 5.054663 3.893786 2.587352 1.485037 17 C 5.804675 5.750657 4.986982 3.821155 2.457553 18 C 6.367289 5.878475 5.296792 4.361677 2.818460 19 C 5.790376 4.924665 4.472741 3.852774 2.412782 20 C 4.842350 3.857268 3.148130 2.661753 1.475209 21 C 5.490171 4.794194 2.596799 1.472554 1.574314 22 C 6.620574 6.175857 3.877934 2.617416 2.674255 23 C 8.505922 8.401522 6.079233 4.784841 4.870482 24 C 8.805467 8.377700 6.027456 4.829451 4.733788 25 C 10.207316 9.648564 7.302169 6.183552 5.979422 26 C 11.287301 10.867327 8.478191 7.327589 7.201194 27 C 12.581955 12.060353 9.681327 8.578756 8.381062 28 C 12.897487 12.167670 9.859688 8.845016 8.525962 29 C 11.973642 11.100836 8.876581 7.932153 7.531736 30 C 10.607210 9.795988 7.550129 6.561643 6.195909 31 C 14.298459 13.507457 11.221010 10.243215 9.889702 32 H 1.080210 3.134448 4.462126 4.884481 5.443162 33 H 3.150011 1.080287 2.876186 4.058926 4.419183 34 H 5.158959 5.481568 4.171697 2.768380 2.226661 35 H 7.438317 6.928345 6.317246 5.342629 3.791066 36 H 5.962894 4.893758 2.760787 2.185908 2.209894 37 H 9.275914 9.324069 7.023688 5.725014 5.841736 38 H 11.208072 10.977452 8.574717 7.378818 7.371393 39 H 13.433034 12.999593 10.596318 9.473765 9.322417 40 H 12.409224 11.385437 9.264928 8.416929 7.934593 41 H 9.933497 8.985740 6.839111 5.935704 5.484817 42 H 4.143982 2.665994 1.087397 2.175499 2.896546 43 H 3.893548 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726960 4.044953 3.616468 2.649924 22 C 3.095914 4.133870 4.643435 4.573457 3.880563 23 C 4.720568 5.567117 6.300258 6.604453 6.139453 24 C 4.841458 5.576968 5.999942 6.180779 5.785548 25 C 6.105064 6.668330 6.902502 7.107737 6.857854 26 C 7.184227 7.737143 8.085412 8.398134 8.165720 27 C 8.393871 8.844654 9.059914 9.373623 9.231194 28 C 8.669920 9.021853 9.011153 9.236478 9.178260 29 C 7.809792 8.134446 7.975992 8.089080 8.044953 30 C 6.494059 6.916402 6.853517 6.941241 6.801717 31 C 10.038472 10.319830 10.226139 10.455883 10.464147 32 H 5.612712 6.269269 6.959910 6.533144 5.690501 33 H 5.522172 6.127732 6.006425 4.885308 3.868622 34 H 1.082889 2.109503 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381288 4.359026 3.684825 2.728059 37 H 5.538026 6.326394 7.149646 7.561297 7.141941 38 H 7.236515 7.864414 8.396526 8.771462 8.475814 39 H 9.260508 9.713388 10.000871 10.371290 10.228833 40 H 8.305055 8.541622 8.202083 8.234249 8.265131 41 H 5.936101 6.332315 6.118523 6.072520 5.934839 42 H 4.305813 5.242898 5.254458 4.231882 2.933982 43 H 4.676037 5.872257 6.281387 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097029 4.721654 3.024832 2.507392 1.400824 27 C 7.281675 5.973538 4.407832 3.778585 2.421881 28 C 7.448811 6.305958 5.209429 4.268414 2.793506 29 C 6.486414 5.516681 4.953244 3.764001 2.421446 30 C 5.125063 4.130581 3.771786 2.484877 1.400292 31 C 8.829909 7.726985 6.623695 5.706799 4.231903 32 H 6.320221 7.339357 9.052713 9.475914 10.908693 33 H 4.999401 6.450239 8.783479 8.595308 9.769730 34 H 2.968771 3.076151 4.279153 4.701672 6.052659 35 H 4.842933 5.244576 6.654013 6.264954 6.981841 36 H 1.085542 2.129428 4.483871 3.906918 4.937877 37 H 4.931126 3.482383 1.080023 2.211393 2.944254 38 H 6.291919 4.839890 2.725382 2.734145 2.161374 39 H 8.227239 6.869125 5.071577 4.655328 3.406622 40 H 6.949372 6.155330 5.896407 4.634549 3.406264 41 H 4.466929 3.730119 4.035686 2.673466 2.145541 42 H 2.752523 4.145137 6.480886 6.199317 7.341429 43 H 3.077336 4.102061 6.081188 6.113104 7.381798 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249438 13.639027 12.769220 11.391954 33 H 11.047005 12.169960 12.157114 11.016455 9.767277 34 H 6.985983 8.266547 8.714477 7.997194 6.665104 35 H 8.114425 8.972898 8.842773 7.825030 6.828409 36 H 6.256481 7.319956 7.303550 6.217675 4.927903 37 H 2.914797 4.248421 5.283666 5.309340 4.310928 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599601 9.713035 9.737731 8.653327 7.387284 43 H 8.470725 9.682883 9.934987 9.031916 7.721407 31 32 33 34 35 31 C 0.000000 32 H 15.054180 0.000000 33 H 13.448191 4.165531 0.000000 34 H 10.112840 5.561700 6.092759 0.000000 35 H 9.972574 8.003787 6.997622 4.185578 0.000000 36 H 8.622639 6.889622 4.865450 3.979352 5.083129 37 H 6.626398 9.743008 9.761304 4.968422 7.445112 38 H 4.587857 11.772495 11.255786 6.877796 8.490713 39 H 2.672164 14.060657 13.148265 9.052601 9.897769 40 H 2.673248 13.250266 11.202943 8.612449 7.985564 41 H 4.602988 10.766429 8.885881 6.258006 6.131285 42 H 11.045235 5.193493 2.568673 4.792613 6.215871 43 H 11.294525 4.798115 3.534785 4.763701 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605880 2.255525 0.000000 39 H 8.319471 4.703011 2.462462 0.000000 40 H 6.541010 6.331127 4.957396 4.298186 0.000000 41 H 4.124351 4.781599 4.293615 4.957498 2.485962 42 H 2.492205 7.489582 8.827407 10.680003 8.921727 43 H 3.227046 6.963876 8.499270 10.550125 9.473413 41 42 43 41 H 0.000000 42 H 6.571605 0.000000 43 H 7.097959 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049315608 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000004 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2174 393. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2219 213. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 2 cycles NFock= 2 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 0.000001563 -0.000000459 -0.000000098 2 9 -0.000000502 -0.000001987 0.000000425 3 9 -0.000001473 0.000001374 -0.000000161 4 8 0.000001035 0.000000787 -0.000000176 5 1 0.000001160 0.000000930 -0.000000336 6 7 -0.000000561 0.000002512 -0.000000300 7 7 0.000000528 0.000001768 -0.000000316 8 7 -0.000000023 0.000002206 -0.000000373 9 7 0.000000103 -0.000000163 0.000000196 10 7 -0.000000199 -0.000002250 0.000000466 11 6 0.000000261 0.000002042 -0.000000459 12 6 -0.000000805 0.000002569 -0.000000372 13 6 -0.000000037 0.000002002 -0.000000400 14 6 0.000000279 0.000001011 -0.000000232 15 6 -0.000000449 0.000000181 0.000000057 16 6 -0.000000380 -0.000000583 0.000000084 17 6 -0.000000898 -0.000001030 0.000000271 18 6 -0.000001618 -0.000001030 0.000000370 19 6 -0.000002302 -0.000000374 0.000000256 20 6 -0.000001738 0.000000727 0.000000139 21 6 -0.000000047 0.000000637 -0.000000157 22 6 0.000000431 -0.000000051 -0.000000114 23 6 0.000001614 -0.000000829 0.000000041 24 6 0.000000828 -0.000000761 0.000000061 25 6 0.000000640 -0.000001062 0.000000060 26 6 0.000001270 -0.000001483 0.000000073 27 6 0.000001012 -0.000001907 0.000000198 28 6 0.000000190 -0.000001700 0.000000290 29 6 -0.000000397 -0.000001195 0.000000206 30 6 -0.000000242 -0.000001007 0.000000168 31 6 -0.000000049 -0.000002004 0.000000327 32 1 0.000000604 0.000001864 -0.000000379 33 1 -0.000001354 0.000002837 -0.000000362 34 1 0.000000491 -0.000000812 0.000000094 35 1 -0.000002159 -0.000001658 0.000000475 36 1 -0.000000520 0.000001075 -0.000000091 37 1 0.000002196 -0.000001358 -0.000000002 38 1 0.000001913 -0.000001668 0.000000091 39 1 0.000001536 -0.000002209 0.000000221 40 1 -0.000001105 -0.000001077 0.000000328 41 1 -0.000000729 -0.000000541 0.000000205 42 1 -0.000000625 0.000002268 -0.000000310 43 1 0.000000556 0.000002409 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002837 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 0.000000262 RMS 0.000000052 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= 1.32D-11 DEPred=-2.61D-12 R=-5.06D+00 Trust test=-5.06D+00 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-5.33850866D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441037D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 -0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 0.00000 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2.04095 -0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 -0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 -0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61855 0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 -0.00000 -0.00000 2.71818 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 -0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 -0.00000 0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 0.00000 0.00000 0.00000 0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 -0.00000 0.00000 -0.00000 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0.00000 -0.00597 D96 3.13688 -0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D99 3.12777 -0.00000 0.00000 0.00001 0.00001 3.12777 D100 -0.00893 0.00000 0.00000 0.00001 0.00001 -0.00892 D101 -0.00136 0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13537 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00282 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.411515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584641 5.330256 7.265214 2 9 0 -1.125423 7.963649 3.821213 3 9 0 3.877695 9.621053 3.833765 4 8 0 3.100392 5.639149 4.899514 5 1 0 3.273688 5.388922 3.970153 6 7 0 5.295567 7.402825 0.961022 7 7 0 4.412884 6.002097 2.487240 8 7 0 4.967172 7.072501 3.096494 9 7 0 2.037908 7.548866 8.475188 10 7 0 -0.336788 9.378607 15.477749 11 6 0 4.632042 6.248125 1.207815 12 6 0 5.484378 7.896146 2.171185 13 6 0 4.926704 7.188469 4.545417 14 6 0 3.519859 6.944327 5.056012 15 6 0 2.407633 8.020049 4.911256 16 6 0 1.048154 7.531976 4.566382 17 6 0 0.103973 8.391335 4.139979 18 6 0 0.340262 9.823154 4.264326 19 6 0 1.629371 10.191000 4.202179 20 6 0 2.656450 9.360465 4.347681 21 6 0 3.044767 7.597293 6.287409 22 6 0 2.261844 6.935271 7.351264 23 6 0 0.958183 5.544107 8.847040 24 6 0 1.299529 6.773128 9.341385 25 6 0 0.947519 7.316333 10.666805 26 6 0 0.338357 6.517519 11.643086 27 6 0 0.004337 7.043572 12.880741 28 6 0 0.282826 8.386618 13.160067 29 6 0 0.896390 9.193140 12.195983 30 6 0 1.225005 8.657219 10.959799 31 6 0 -0.060404 8.936573 14.444094 32 1 0 4.301046 5.570779 0.434189 33 1 0 5.970546 8.826989 2.424545 34 1 0 0.817719 6.479346 4.673708 35 1 0 -0.478055 10.458565 4.597175 36 1 0 3.667892 8.390618 6.688349 37 1 0 0.377320 4.763370 9.315546 38 1 0 0.129606 5.472154 11.442409 39 1 0 -0.466146 6.422508 13.634582 40 1 0 1.110355 10.232216 12.420016 41 1 0 1.700237 9.271557 10.204351 42 1 0 5.298528 8.173800 4.816161 43 1 0 5.571037 6.420355 4.982514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112763 0.000000 3 F 5.953476 5.270517 0.000000 4 O 2.826563 4.942019 4.194709 0.000000 5 H 3.703208 5.099370 4.277191 0.977935 0.000000 6 N 7.603246 7.051548 3.896608 4.841597 4.147128 7 N 5.592796 6.024950 3.898257 2.770095 1.967938 8 N 5.644037 6.199926 2.868039 2.964834 2.542755 9 N 2.567434 5.642535 5.405700 4.190626 5.146635 10 N 9.355574 11.768555 12.385596 11.734429 12.703460 11 C 6.842604 6.551433 4.340657 4.042950 3.195914 12 C 6.909477 6.812975 2.884599 4.268630 3.795999 13 C 4.692509 6.144397 2.743051 2.420990 2.510330 14 C 3.351249 4.913491 2.964254 1.379831 1.912844 15 C 3.667891 3.697819 2.425960 2.479666 2.925501 16 C 3.524072 2.337960 3.592669 2.811664 3.146612 17 C 4.618406 1.340128 3.980823 4.138835 4.369258 18 C 5.544361 2.408805 3.569267 5.052493 5.324841 19 C 5.745521 3.563021 2.348516 4.834204 5.081098 20 C 5.089534 4.065813 1.350353 3.788113 4.036913 21 C 2.868367 4.858686 3.287817 2.400766 3.209203 22 C 1.744156 4.999240 4.711391 2.897270 3.853172 23 C 1.714746 5.954371 7.090696 4.492333 5.400896 24 C 2.544337 6.145733 6.715020 4.925367 5.887568 25 C 3.990143 7.181799 7.783835 6.380396 7.346504 26 C 4.704102 8.087994 9.118351 7.340037 8.292394 27 C 6.080046 9.175945 10.173205 8.675135 9.634579 28 C 6.766488 9.453902 10.071088 9.150082 10.118594 29 C 6.301431 8.702652 8.888080 8.409931 9.369519 30 C 4.984774 7.547514 7.664601 7.025161 7.983359 31 C 8.200489 10.720376 11.338264 10.581241 11.550127 32 H 7.355244 6.829665 5.304816 4.624432 3.686676 33 H 7.409142 7.283462 2.645083 4.952331 4.634895 34 H 2.936747 2.589537 4.465343 2.442851 2.777733 35 H 6.137809 2.691805 4.500754 6.010280 6.337982 36 H 3.746802 5.601665 3.115547 3.330551 4.068681 37 H 2.445985 6.533584 8.117859 5.261507 6.111750 38 H 4.425632 8.115743 9.442087 7.187694 8.107207 39 H 6.779940 9.955500 11.187299 9.467590 10.414213 40 H 7.129246 9.169762 9.041869 9.034073 9.976858 41 H 4.917900 7.102073 6.741501 6.579979 7.511047 42 H 5.279826 6.503940 2.253532 3.356070 3.545596 43 H 4.721270 6.969430 3.798881 2.592539 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191238 6.624842 6.143115 0.000000 10 N 15.695939 14.237750 13.665489 7.617282 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431144 12 C 1.320420 2.198957 1.342420 7.192998 14.599600 13 C 3.609695 2.430551 1.454119 4.890617 12.329515 14 C 4.486903 2.878173 2.439437 3.775237 11.375942 15 C 4.932087 3.737515 3.277567 3.613907 11.001286 16 C 5.572775 4.240845 4.210747 4.032203 11.152849 17 C 6.167298 5.196799 5.145764 4.821193 11.389206 18 C 6.428442 5.860441 5.508014 5.077967 11.242636 19 C 5.632052 5.313743 4.699839 5.040475 11.474504 20 C 4.718766 4.221959 3.484205 4.549814 11.525547 21 C 5.785699 4.342543 3.762045 2.408836 9.953409 22 C 7.089237 5.399677 5.043877 1.299943 8.874826 23 C 9.190050 7.252018 7.174730 2.307193 7.768310 24 C 9.305661 7.567481 7.248440 1.377413 6.864475 25 C 10.635564 8.980047 8.574769 2.458902 5.389583 26 C 11.809496 10.034787 9.735408 3.740016 4.831799 27 C 13.046298 11.337761 10.970964 4.878486 3.509017 28 C 13.225435 11.689848 11.177902 5.072497 2.596077 29 C 12.197636 10.807783 10.191617 4.225046 3.510714 30 C 10.868235 9.433796 8.851368 2.839463 4.834404 31 C 14.588765 13.099153 12.550670 6.477382 1.157681 32 H 2.150120 2.100848 3.128380 8.584422 16.196227 33 H 2.150753 3.226493 2.129907 7.328678 14.507683 34 H 5.889650 4.234811 4.478549 4.133278 11.245706 35 H 7.476221 6.945015 6.585437 5.462180 10.934951 36 H 6.035506 4.889720 4.040666 2.560897 9.709127 37 H 10.047584 8.027825 8.066934 3.350035 7.731954 38 H 11.843738 9.940944 9.778418 4.093745 5.635767 39 H 13.956270 12.175586 11.874120 5.844511 3.486047 40 H 12.523179 11.289847 10.572933 4.860287 3.488925 41 H 10.092457 8.809178 8.125905 2.464080 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119316 43 H 4.148920 2.782562 2.084950 5.094635 12.401757 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539446 0.000000 14 C 4.065743 3.617668 1.516418 0.000000 15 C 4.669388 4.121857 2.677887 1.554085 0.000000 16 C 5.076662 5.054668 3.893787 2.587352 1.485037 17 C 5.804683 5.750663 4.986983 3.821155 2.457554 18 C 6.367297 5.878481 5.296794 4.361680 2.818462 19 C 5.790380 4.924669 4.472740 3.852773 2.412780 20 C 4.842353 3.857271 3.148129 2.661754 1.475209 21 C 5.490170 4.794196 2.596798 1.472554 1.574312 22 C 6.620572 6.175858 3.877933 2.617416 2.674255 23 C 8.505918 8.401522 6.079231 4.784840 4.870482 24 C 8.805466 8.377702 6.027455 4.829451 4.733788 25 C 10.207314 9.648566 7.302167 6.183552 5.979422 26 C 11.287302 10.867339 8.478208 7.327596 7.201183 27 C 12.581956 12.060362 9.681339 8.578761 8.381052 28 C 12.897487 12.167672 9.859683 8.845015 8.525964 29 C 11.973639 11.100829 8.876558 7.932146 7.531749 30 C 10.607207 9.795981 7.550106 6.561636 6.195924 31 C 14.298458 13.507457 11.221004 10.243214 9.889703 32 H 1.080210 3.134448 4.462125 4.884479 5.443167 33 H 3.150010 1.080287 2.876187 4.058929 4.419189 34 H 5.158967 5.481574 4.171699 2.768380 2.226662 35 H 7.438324 6.928350 6.317248 5.342633 3.791069 36 H 5.962895 4.893761 2.760784 2.185909 2.209894 37 H 9.275908 9.324067 7.023683 5.725011 5.841738 38 H 11.208077 10.977474 8.574753 7.378833 7.371373 39 H 13.433036 12.999608 10.596341 9.473774 9.322401 40 H 12.409220 11.385423 9.264892 8.416917 7.934614 41 H 9.933493 8.985724 6.839070 5.935690 5.484846 42 H 4.143982 2.665995 1.087397 2.175499 2.896542 43 H 3.893550 3.176325 1.093718 2.118319 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416991 1.456502 0.000000 19 C 2.746063 2.359979 1.342005 0.000000 20 C 2.444958 2.738155 2.363421 1.328853 0.000000 21 C 2.636790 3.726960 4.044956 3.616468 2.649927 22 C 3.095911 4.133870 4.643440 4.573459 3.880566 23 C 4.720567 5.567119 6.300265 6.604456 6.139458 24 C 4.841455 5.576968 5.999948 6.180783 5.785553 25 C 6.105062 6.668332 6.902510 7.107743 6.857860 26 C 7.184196 7.737101 8.085377 8.398111 8.165711 27 C 8.393847 8.844621 9.059886 9.373606 9.231188 28 C 8.669922 9.021862 9.011167 9.236489 9.178269 29 C 7.809821 8.134495 7.976050 8.089121 8.044977 30 C 6.494092 6.916455 6.853579 6.941285 6.801743 31 C 10.038476 10.319840 10.226155 10.455896 10.464156 32 H 5.612719 6.269277 6.959917 6.533149 5.690504 33 H 5.522179 6.127739 6.006433 4.885315 3.868627 34 H 1.082889 2.109502 3.402441 3.828510 3.433376 35 H 3.300786 2.195729 1.088200 2.160755 3.330645 36 H 3.478941 4.381291 4.359033 3.684831 2.728066 37 H 5.538028 6.326401 7.149658 7.561304 7.141947 38 H 7.236460 7.864335 8.396455 8.771416 8.475794 39 H 9.260468 9.713331 10.000819 10.371256 10.228819 40 H 8.305103 8.541702 8.202175 8.234314 8.265166 41 H 5.936164 6.332413 6.118635 6.072600 5.934883 42 H 4.305810 5.242895 5.254455 4.231876 2.933977 43 H 4.676038 5.872258 6.281388 5.510300 4.188326 21 22 23 24 25 21 C 0.000000 22 C 1.477508 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612737 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475032 0.000000 26 C 6.097036 4.721658 3.024829 2.507392 1.400824 27 C 7.281680 5.973541 4.407830 3.778586 2.421881 28 C 7.448811 6.305959 5.209432 4.268415 2.793507 29 C 6.486408 5.516678 4.953249 3.764001 2.421446 30 C 5.125057 4.130577 3.771792 2.484878 1.400292 31 C 8.829908 7.726985 6.623697 5.706799 4.231903 32 H 6.320220 7.339353 9.052707 9.475911 10.908690 33 H 4.999405 6.450242 8.783481 8.595313 9.769735 34 H 2.968768 3.076145 4.279148 4.701665 6.052653 35 H 4.842938 5.244583 6.654024 6.264964 6.981854 36 H 1.085542 2.129428 4.483871 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944257 38 H 6.291932 4.839899 2.725373 2.734147 2.161375 39 H 8.227246 6.869129 5.071573 4.655328 3.406622 40 H 6.949363 6.155325 5.896413 4.634549 3.406265 41 H 4.466918 3.730113 4.035693 2.673466 2.145541 42 H 2.752521 4.145136 6.480885 6.199317 7.341428 43 H 3.077331 4.102057 6.081183 6.113099 7.381791 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788555 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438396 2.456682 3.724329 32 H 11.926382 13.249434 13.639025 12.769220 11.391954 33 H 11.047022 12.169974 12.157118 11.016447 9.767269 34 H 6.985949 8.266519 8.714476 7.997217 6.665130 35 H 8.114384 8.972867 8.842794 7.825105 6.828488 36 H 6.256494 7.319966 7.303549 6.217660 4.927886 37 H 2.914790 4.248418 5.283672 5.309351 4.310939 38 H 1.084729 2.133974 3.386432 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874065 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392550 3.873378 3.395354 2.149166 1.083494 42 H 8.599621 9.713050 9.737727 8.653302 7.387258 43 H 8.470749 9.682899 9.934975 9.031875 7.721365 31 32 33 34 35 31 C 0.000000 32 H 15.054178 0.000000 33 H 13.448194 4.165531 0.000000 34 H 10.112839 5.561707 6.092765 0.000000 35 H 9.972598 8.003794 6.997630 4.185579 0.000000 36 H 8.622636 6.889622 4.865455 3.979350 5.083138 37 H 6.626404 9.743000 9.761305 4.968419 7.445128 38 H 4.587855 11.772492 11.255815 6.877736 8.490629 39 H 2.672164 14.060652 13.148287 9.052558 9.897707 40 H 2.673249 13.250267 11.202927 8.612489 7.985682 41 H 4.602988 10.766431 8.885863 6.258058 6.131424 42 H 11.045229 5.193492 2.568674 4.792611 6.215869 43 H 11.294510 4.798117 3.534784 4.763704 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557603 0.000000 38 H 6.605906 2.255501 0.000000 39 H 8.319488 4.703003 2.462460 0.000000 40 H 6.540986 6.331141 4.957396 4.298186 0.000000 41 H 4.124317 4.781614 4.293615 4.957497 2.485961 42 H 2.492202 7.489579 8.827447 10.680030 8.921687 43 H 3.227036 6.963868 8.499323 10.550158 9.473352 41 42 43 41 H 0.000000 42 H 6.571557 0.000000 43 H 7.097888 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256886 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7045738109 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000057 -0.000045 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 630. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2128 1821. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 630. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2115 1816. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001600 -0.000000450 -0.000000043 2 9 -0.000000865 -0.000002148 0.000000375 3 9 -0.000002057 0.000001328 0.000000152 4 8 0.000001098 0.000000640 -0.000000355 5 1 0.000001026 0.000000902 -0.000000216 6 7 -0.000001031 0.000002821 -0.000000775 7 7 0.000000851 0.000002009 -0.000000541 8 7 -0.000000557 0.000002367 -0.000000300 9 7 0.000000460 -0.000000395 -0.000000319 10 7 -0.000000242 -0.000002375 0.000000175 11 6 0.000000328 0.000001620 -0.000000152 12 6 -0.000000154 0.000001964 0.000000086 13 6 -0.000000192 0.000001990 -0.000000302 14 6 0.000000354 0.000001752 -0.000000150 15 6 -0.000000593 -0.000000170 -0.000000298 16 6 -0.000000432 -0.000000444 0.000000082 17 6 -0.000000556 -0.000001069 0.000000341 18 6 -0.000002032 -0.000001599 0.000000394 19 6 -0.000001855 0.000000581 -0.000000019 20 6 -0.000001027 0.000000221 0.000000131 21 6 -0.000000213 0.000000466 0.000000485 22 6 0.000000558 0.000000319 0.000000008 23 6 0.000001616 -0.000000922 -0.000000239 24 6 0.000000826 -0.000000702 0.000000031 25 6 0.000000595 -0.000000930 0.000000313 26 6 0.000001357 -0.000001556 -0.000000019 27 6 0.000001096 -0.000001439 0.000000425 28 6 0.000000156 -0.000002031 -0.000000057 29 6 -0.000000604 -0.000001171 0.000000554 30 6 -0.000000314 -0.000001128 0.000000052 31 6 0.000000023 -0.000001746 0.000000799 32 1 0.000000613 0.000001929 -0.000000543 33 1 -0.000001400 0.000002976 -0.000000359 34 1 0.000000548 -0.000000717 0.000000034 35 1 -0.000002152 -0.000001510 0.000000615 36 1 -0.000000618 0.000001079 -0.000000231 37 1 0.000002064 -0.000001429 0.000000079 38 1 0.000001984 -0.000001776 0.000000076 39 1 0.000001560 -0.000002246 0.000000226 40 1 -0.000001152 -0.000001103 0.000000291 41 1 -0.000000700 -0.000000484 0.000000059 42 1 -0.000000634 0.000002249 -0.000000315 43 1 0.000000667 0.000002332 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002976 RMS 0.000001113 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 0.000000107 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= 3.18D-11 DEPred=-3.41D-11 R=-9.33D-01 Trust test=-9.33D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.21499451D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45675 0.54325 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002615 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 -0.00000 -0.00000 -0.00000 2.74789 R13 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-0.00000 -0.00131 D109 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14121 -0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.485451D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584626 5.330258 7.265209 2 9 0 -1.125418 7.963671 3.821211 3 9 0 3.877711 9.621052 3.833781 4 8 0 3.100384 5.639145 4.899511 5 1 0 3.273676 5.388920 3.970149 6 7 0 5.295564 7.402826 0.961022 7 7 0 4.412880 6.002093 2.487236 8 7 0 4.967170 7.072494 3.096494 9 7 0 2.037911 7.548861 8.475189 10 7 0 -0.336794 9.378608 15.477746 11 6 0 4.632037 6.248126 1.207811 12 6 0 5.484380 7.896140 2.171188 13 6 0 4.926704 7.188456 4.545417 14 6 0 3.519858 6.944321 5.056012 15 6 0 2.407638 8.020049 4.911256 16 6 0 1.048157 7.531984 4.566379 17 6 0 0.103981 8.391350 4.139979 18 6 0 0.340277 9.823166 4.264334 19 6 0 1.629389 10.191008 4.202188 20 6 0 2.656463 9.360466 4.347688 21 6 0 3.044769 7.597287 6.287410 22 6 0 2.261842 6.935267 7.351263 23 6 0 0.958169 5.544110 8.847035 24 6 0 1.299526 6.773128 9.341383 25 6 0 0.947518 7.316333 10.666804 26 6 0 0.338399 6.517506 11.643102 27 6 0 0.004378 7.043560 12.880757 28 6 0 0.282823 8.386618 13.160065 29 6 0 0.896346 9.193152 12.195964 30 6 0 1.224962 8.657230 10.959782 31 6 0 -0.060407 8.936574 14.444092 32 1 0 4.301039 5.570784 0.434182 33 1 0 5.970549 8.826981 2.424551 34 1 0 0.817716 6.479355 4.673700 35 1 0 -0.478036 10.458580 4.597187 36 1 0 3.667896 8.390610 6.688351 37 1 0 0.377296 4.763380 9.315539 38 1 0 0.129687 5.472130 11.442440 39 1 0 -0.466071 6.422486 13.634611 40 1 0 1.110277 10.232238 12.419985 41 1 0 1.700162 9.271577 10.204320 42 1 0 5.298536 8.173783 4.816164 43 1 0 5.571032 6.420336 4.982510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112761 0.000000 3 F 5.953474 5.270519 0.000000 4 O 2.826564 4.942019 4.194710 0.000000 5 H 3.703208 5.099368 4.277195 0.977934 0.000000 6 N 7.603248 7.051542 3.896611 4.841599 4.147131 7 N 5.592800 6.024950 3.898263 2.770099 1.967943 8 N 5.644039 6.199922 2.868041 2.964835 2.542757 9 N 2.567434 5.642537 5.405692 4.190625 5.146634 10 N 9.355573 11.768551 12.385587 11.734430 12.703460 11 C 6.842607 6.551431 4.340663 4.042953 3.195918 12 C 6.909478 6.812970 2.884601 4.268631 3.796001 13 C 4.692511 6.144397 2.743052 2.420989 2.510331 14 C 3.351250 4.913491 2.964253 1.379831 1.912845 15 C 3.667890 3.697818 2.425960 2.479665 2.925499 16 C 3.524071 2.337960 3.592670 2.811663 3.146609 17 C 4.618404 1.340128 3.980825 4.138834 4.369256 18 C 5.544356 2.408805 3.569267 5.052491 5.324839 19 C 5.745519 3.563023 2.348516 4.834205 5.081099 20 C 5.089532 4.065813 1.350353 3.788113 4.036913 21 C 2.868367 4.858686 3.287813 2.400765 3.209202 22 C 1.744156 4.999241 4.711386 2.897270 3.853171 23 C 1.714746 5.954370 7.090691 4.492334 5.400896 24 C 2.544337 6.145734 6.715013 4.925367 5.887568 25 C 3.990143 7.181800 7.783827 6.380396 7.346503 26 C 4.704103 8.088024 9.118345 7.340034 8.292391 27 C 6.080046 9.175970 10.173198 8.675133 9.634577 28 C 6.766487 9.453900 10.071079 9.150082 10.118594 29 C 6.301430 8.702623 8.888068 8.409934 9.369521 30 C 4.984773 7.547483 7.664589 7.025164 7.983360 31 C 8.200488 10.720373 11.338254 10.581242 11.550127 32 H 7.355249 6.829664 5.304823 4.624436 3.686681 33 H 7.409140 7.283454 2.645079 4.952330 4.634896 34 H 2.936749 2.589537 4.465343 2.442850 2.777727 35 H 6.137801 2.691805 4.500753 6.010278 6.337979 36 H 3.746803 5.601663 3.115538 3.330551 4.068681 37 H 2.445986 6.533578 8.117854 5.261509 6.111751 38 H 4.425633 8.115799 9.442083 7.187687 8.107201 39 H 6.779940 9.955541 11.187293 9.467586 10.414210 40 H 7.129244 9.169714 9.041855 9.034078 9.976861 41 H 4.917898 7.102015 6.741486 6.579984 7.511049 42 H 5.279827 6.503942 2.253532 3.356070 3.545597 43 H 4.721273 6.969429 3.798881 2.592537 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624844 6.143114 0.000000 10 N 15.695937 14.237753 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825356 15.431146 12 C 1.320421 2.198957 1.342420 7.192996 14.599599 13 C 3.609695 2.430551 1.454119 4.890617 12.329518 14 C 4.486903 2.878175 2.439436 3.775237 11.375943 15 C 4.932082 3.737515 3.277564 3.613908 11.001286 16 C 5.572769 4.240845 4.210743 4.032207 11.152849 17 C 6.167292 5.196799 5.145761 4.821194 11.389202 18 C 6.428436 5.860441 5.508011 5.077965 11.242628 19 C 5.632048 5.313746 4.699838 5.040473 11.474497 20 C 4.718763 4.221961 3.484203 4.549811 11.525541 21 C 5.785698 4.342545 3.762045 2.408835 9.953409 22 C 7.089236 5.399680 5.043877 1.299943 8.874827 23 C 9.190050 7.252022 7.174731 2.307193 7.768309 24 C 9.305659 7.567483 7.248440 1.377413 6.864475 25 C 10.635562 8.980050 8.574768 2.458902 5.389583 26 C 11.809492 10.034786 9.735401 3.740014 4.831800 27 C 13.046295 11.337761 10.970959 4.878485 3.509017 28 C 13.225433 11.689851 11.177902 5.072497 2.596077 29 C 12.197636 10.807788 10.191622 4.225048 3.510715 30 C 10.868235 9.433801 8.851373 2.839466 4.834405 31 C 14.588763 13.099156 12.550670 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584424 16.196229 33 H 2.150754 3.226493 2.129907 7.328673 14.507679 34 H 5.889643 4.234809 4.478544 4.133285 11.245710 35 H 7.476215 6.945015 6.585433 5.462175 10.934937 36 H 6.035504 4.889722 4.040665 2.560895 9.709128 37 H 10.047586 8.027831 8.066937 3.350035 7.731951 38 H 11.843732 9.940939 9.778405 4.093740 5.635767 39 H 13.956266 12.175584 11.874111 5.844508 3.486047 40 H 12.523180 11.289855 10.572942 4.860291 3.488925 41 H 10.092458 8.809186 8.125916 2.464086 5.654172 42 H 3.931476 3.305228 2.068794 4.940715 12.119318 43 H 4.148919 2.782559 2.084950 5.094637 12.401765 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617667 1.516418 0.000000 15 C 4.669387 4.121853 2.677887 1.554085 0.000000 16 C 5.076659 5.054664 3.893787 2.587353 1.485037 17 C 5.804681 5.750658 4.986982 3.821155 2.457553 18 C 6.367295 5.878476 5.296793 4.361678 2.818461 19 C 5.790381 4.924666 4.472741 3.852773 2.412781 20 C 4.842354 3.857269 3.148130 2.661753 1.475209 21 C 5.490171 4.794194 2.596799 1.472554 1.574313 22 C 6.620574 6.175857 3.877934 2.617416 2.674255 23 C 8.505921 8.401522 6.079232 4.784841 4.870481 24 C 8.805468 8.377700 6.027455 4.829451 4.733788 25 C 10.207316 9.648564 7.302168 6.183552 5.979423 26 C 11.287302 10.867332 8.478198 7.327592 7.201189 27 C 12.581956 12.060356 9.681332 8.578758 8.381058 28 C 12.897488 12.167670 9.859685 8.845015 8.525963 29 C 11.973641 11.100831 8.876569 7.932149 7.531743 30 C 10.607209 9.795983 7.550117 6.561639 6.195917 31 C 14.298459 13.507456 11.221006 10.243214 9.889703 32 H 1.080210 3.134448 4.462126 4.884481 5.443166 33 H 3.150011 1.080287 2.876186 4.058926 4.419183 34 H 5.158963 5.481569 4.171698 2.768380 2.226662 35 H 7.438323 6.928346 6.317247 5.342630 3.791067 36 H 5.962895 4.893759 2.760785 2.185909 2.209894 37 H 9.275912 9.324068 7.023687 5.725013 5.841736 38 H 11.208075 10.977462 8.574734 7.378826 7.371384 39 H 13.433036 12.999599 10.596328 9.473769 9.322410 40 H 12.409222 11.385428 9.264910 8.416923 7.934604 41 H 9.933496 8.985730 6.839090 5.935697 5.484831 42 H 4.143982 2.665994 1.087397 2.175499 2.896544 43 H 3.893548 3.176325 1.093718 2.118320 3.545592 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746065 2.359980 1.342005 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726960 4.044954 3.616468 2.649925 22 C 3.095913 4.133870 4.643436 4.573458 3.880564 23 C 4.720567 5.567117 6.300259 6.604453 6.139454 24 C 4.841457 5.576968 5.999944 6.180780 5.785550 25 C 6.105064 6.668332 6.902505 7.107740 6.857857 26 C 7.184213 7.737124 8.085395 8.398123 8.165715 27 C 8.393861 8.844640 9.059900 9.373614 9.231190 28 C 8.669923 9.021859 9.011160 9.236483 9.178264 29 C 7.809808 8.134471 7.976020 8.089099 8.044964 30 C 6.494077 6.916429 6.853546 6.941261 6.801729 31 C 10.038476 10.319837 10.226147 10.455889 10.464150 32 H 5.612718 6.269276 6.959917 6.533150 5.690505 33 H 5.522172 6.127731 6.006425 4.885308 3.868621 34 H 1.082889 2.109503 3.402441 3.828512 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330644 36 H 3.478941 4.381289 4.359028 3.684827 2.728062 37 H 5.538026 6.326395 7.149649 7.561298 7.141942 38 H 7.236490 7.864377 8.396491 8.771439 8.475804 39 H 9.260491 9.713362 10.000846 10.371273 10.228826 40 H 8.305080 8.541663 8.202128 8.234280 8.265147 41 H 5.936133 6.332364 6.118577 6.072557 5.934859 42 H 4.305812 5.242896 5.254456 4.231879 2.933980 43 H 4.676037 5.872257 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475032 0.000000 26 C 6.097032 4.721656 3.024831 2.507392 1.400824 27 C 7.281677 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305958 5.209430 4.268415 2.793507 29 C 6.486411 5.516680 4.953247 3.764001 2.421446 30 C 5.125060 4.130579 3.771789 2.484877 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320222 7.339356 9.052712 9.475914 10.908693 33 H 4.999401 6.450239 8.783479 8.595309 9.769730 34 H 2.968770 3.076150 4.279152 4.701671 6.052659 35 H 4.842934 5.244578 6.654015 6.264957 6.981846 36 H 1.085542 2.129428 4.483871 3.906918 4.937876 37 H 4.931126 3.482382 1.080023 2.211394 2.944255 38 H 6.291925 4.839894 2.725378 2.734146 2.161375 39 H 8.227242 6.869127 5.071576 4.655328 3.406622 40 H 6.949367 6.155328 5.896410 4.634549 3.406265 41 H 4.466923 3.730116 4.035689 2.673466 2.145541 42 H 2.752522 4.145137 6.480886 6.199316 7.341428 43 H 3.077334 4.102059 6.081187 6.113101 7.381795 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249438 13.639028 12.769221 11.391955 33 H 11.047011 12.169964 12.157113 11.016448 9.767270 34 H 6.985969 8.266537 8.714480 7.997209 6.665119 35 H 8.114404 8.972882 8.842783 7.825066 6.828446 36 H 6.256487 7.319960 7.303549 6.217667 4.927894 37 H 2.914794 4.248420 5.283669 5.309345 4.310933 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392550 3.873379 3.395354 2.149167 1.083494 42 H 8.599609 9.713041 9.737728 8.653314 7.387270 43 H 8.470737 9.682890 9.934980 9.031895 7.721386 31 32 33 34 35 31 C 0.000000 32 H 15.054180 0.000000 33 H 13.448190 4.165531 0.000000 34 H 10.112843 5.561704 6.092758 0.000000 35 H 9.972585 8.003794 6.997622 4.185578 0.000000 36 H 8.622636 6.889623 4.865451 3.979352 5.083131 37 H 6.626401 9.743006 9.761303 4.968421 7.445115 38 H 4.587856 11.772495 11.255799 6.877770 8.490671 39 H 2.672164 14.060656 13.148274 9.052584 9.897738 40 H 2.673249 13.250268 11.202932 8.612471 7.985621 41 H 4.602988 10.766431 8.885869 6.258034 6.131351 42 H 11.045231 5.193493 2.568673 4.792611 6.215869 43 H 11.294517 4.798115 3.534786 4.763702 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605892 2.255514 0.000000 39 H 8.319479 4.703008 2.462461 0.000000 40 H 6.540997 6.331134 4.957396 4.298186 0.000000 41 H 4.124333 4.781606 4.293615 4.957497 2.485961 42 H 2.492204 7.489581 8.827426 10.680015 8.921706 43 H 3.227042 6.963874 8.499296 10.550141 9.473382 41 42 43 41 H 0.000000 42 H 6.571580 0.000000 43 H 7.097924 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256888 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7047138952 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2546. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2368 1515. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 111. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2492 2415. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001532 -0.000000489 -0.000000127 2 9 -0.000000673 -0.000002026 0.000000395 3 9 -0.000001963 0.000001309 0.000000061 4 8 0.000001028 0.000000678 -0.000000218 5 1 0.000001133 0.000000942 -0.000000313 6 7 -0.000000679 0.000002438 -0.000000396 7 7 0.000000528 0.000001707 -0.000000519 8 7 -0.000000244 0.000002077 -0.000000202 9 7 0.000000232 -0.000000323 -0.000000151 10 7 -0.000000197 -0.000002297 0.000000310 11 6 0.000000316 0.000002124 -0.000000274 12 6 -0.000000580 0.000002570 -0.000000557 13 6 -0.000000029 0.000002035 -0.000000233 14 6 0.000000302 0.000001246 -0.000000153 15 6 -0.000000579 0.000000300 -0.000000091 16 6 -0.000000172 -0.000000607 0.000000139 17 6 -0.000000936 -0.000001174 0.000000283 18 6 -0.000001930 -0.000001196 0.000000353 19 6 -0.000001899 0.000000079 0.000000169 20 6 -0.000001164 0.000000373 0.000000027 21 6 -0.000000087 0.000000614 0.000000073 22 6 0.000000539 0.000000271 0.000000136 23 6 0.000001571 -0.000001011 0.000000030 24 6 0.000000939 -0.000000616 -0.000000140 25 6 0.000000569 -0.000001081 0.000000224 26 6 0.000001261 -0.000001592 0.000000131 27 6 0.000001046 -0.000001861 0.000000181 28 6 0.000000208 -0.000001718 0.000000159 29 6 -0.000000452 -0.000001186 0.000000280 30 6 -0.000000227 -0.000000880 0.000000144 31 6 -0.000000067 -0.000001907 0.000000588 32 1 0.000000612 0.000001904 -0.000000387 33 1 -0.000001340 0.000002924 -0.000000329 34 1 0.000000491 -0.000000765 0.000000069 35 1 -0.000002204 -0.000001558 0.000000536 36 1 -0.000000615 0.000000994 -0.000000192 37 1 0.000002152 -0.000001388 0.000000028 38 1 0.000001933 -0.000001665 0.000000080 39 1 0.000001518 -0.000002233 0.000000240 40 1 -0.000001114 -0.000001091 0.000000314 41 1 -0.000000722 -0.000000555 0.000000171 42 1 -0.000000619 0.000002254 -0.000000338 43 1 0.000000582 0.000002381 -0.000000500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002924 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 0.000000279 RMS 0.000000050 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= 1.82D-11 DEPred=-3.49D-11 R=-5.22D-01 Trust test=-5.22D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.20111994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70615 0.29385 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 -0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 0.00000 -0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 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0.00089 -0.00000 -0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.908435D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584636 5.330255 7.265213 2 9 0 -1.125418 7.963663 3.821217 3 9 0 3.877709 9.621052 3.833781 4 8 0 3.100388 5.639145 4.899512 5 1 0 3.273677 5.388921 3.970150 6 7 0 5.295560 7.402830 0.961020 7 7 0 4.412876 6.002097 2.487234 8 7 0 4.967168 7.072496 3.096492 9 7 0 2.037914 7.548861 8.475190 10 7 0 -0.336802 9.378612 15.477742 11 6 0 4.632032 6.248130 1.207809 12 6 0 5.484378 7.896143 2.171185 13 6 0 4.926705 7.188458 4.545415 14 6 0 3.519861 6.944321 5.056012 15 6 0 2.407638 8.020048 4.911258 16 6 0 1.048158 7.531980 4.566383 17 6 0 0.103980 8.391345 4.139983 18 6 0 0.340275 9.823161 4.264335 19 6 0 1.629386 10.191005 4.202188 20 6 0 2.656461 9.360465 4.347689 21 6 0 3.044772 7.597287 6.287411 22 6 0 2.261847 6.935266 7.351265 23 6 0 0.958178 5.544108 8.847038 24 6 0 1.299530 6.773127 9.341384 25 6 0 0.947520 7.316333 10.666804 26 6 0 0.338387 6.517511 11.643097 27 6 0 0.004363 7.043565 12.880751 28 6 0 0.282820 8.386620 13.160063 29 6 0 0.896357 9.193150 12.195968 30 6 0 1.224975 8.657227 10.959786 31 6 0 -0.060413 8.936577 14.444090 32 1 0 4.301031 5.570790 0.434180 33 1 0 5.970548 8.826984 2.424549 34 1 0 0.817719 6.479351 4.673705 35 1 0 -0.478039 10.458575 4.597188 36 1 0 3.667899 8.390610 6.688350 37 1 0 0.377307 4.763375 9.315542 38 1 0 0.129664 5.472138 11.442431 39 1 0 -0.466097 6.422495 13.634600 40 1 0 1.110297 10.232233 12.419992 41 1 0 1.700186 9.271571 10.204329 42 1 0 5.298536 8.173785 4.816162 43 1 0 5.571035 6.420338 4.982506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112763 0.000000 3 F 5.953473 5.270520 0.000000 4 O 2.826563 4.942018 4.194710 0.000000 5 H 3.703207 5.099365 4.277194 0.977934 0.000000 6 N 7.603248 7.051541 3.896610 4.841599 4.147132 7 N 5.592799 6.024945 3.898260 2.770098 1.967943 8 N 5.644038 6.199921 2.868040 2.964835 2.542758 9 N 2.567434 5.642535 5.405691 4.190625 5.146634 10 N 9.355574 11.768542 12.385585 11.734430 12.703460 11 C 6.842606 6.551426 4.340660 4.042953 3.195919 12 C 6.909478 6.812971 2.884601 4.268631 3.796002 13 C 4.692509 6.144396 2.743051 2.420989 2.510332 14 C 3.351249 4.913491 2.964252 1.379831 1.912845 15 C 3.667890 3.697818 2.425959 2.479665 2.925498 16 C 3.524072 2.337960 3.592671 2.811663 3.146607 17 C 4.618406 1.340128 3.980825 4.138834 4.369253 18 C 5.544358 2.408805 3.569267 5.052491 5.324837 19 C 5.745521 3.563024 2.348516 4.834205 5.081097 20 C 5.089533 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858687 3.287812 2.400766 3.209202 22 C 1.744156 4.999241 4.711385 2.897270 3.853171 23 C 1.714746 5.954369 7.090690 4.492334 5.400895 24 C 2.544337 6.145731 6.715012 4.925367 5.887567 25 C 3.990143 7.181795 7.783826 6.380397 7.346503 26 C 4.704103 8.088009 9.118343 7.340035 8.292392 27 C 6.080046 9.175955 10.173196 8.675134 9.634577 28 C 6.766487 9.453892 10.071077 9.150083 10.118594 29 C 6.301431 8.702624 8.888067 8.409933 9.369520 30 C 4.984774 7.547487 7.664588 7.025163 7.983359 31 C 8.200489 10.720365 11.338252 10.581242 11.550127 32 H 7.355248 6.829657 5.304819 4.624436 3.686681 33 H 7.409140 7.283457 2.645081 4.952330 4.634897 34 H 2.936749 2.589537 4.465344 2.442849 2.777726 35 H 6.137805 2.691805 4.500753 6.010278 6.337977 36 H 3.746802 5.601663 3.115537 3.330552 4.068681 37 H 2.445986 6.533578 8.117853 5.261508 6.111750 38 H 4.425633 8.115777 9.442081 7.187690 8.107203 39 H 6.779940 9.955521 11.187291 9.467588 10.414211 40 H 7.129245 9.169721 9.041855 9.034077 9.976860 41 H 4.917898 7.102027 6.741485 6.579982 7.511048 42 H 5.279826 6.503942 2.253532 3.356070 3.545597 43 H 4.721272 6.969429 3.798881 2.592537 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624843 6.143114 0.000000 10 N 15.695938 14.237753 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192996 14.599600 13 C 3.609695 2.430552 1.454119 4.890617 12.329520 14 C 4.486903 2.878174 2.439436 3.775237 11.375943 15 C 4.932082 3.737512 3.277564 3.613907 11.001284 16 C 5.572768 4.240841 4.210742 4.032204 11.152844 17 C 6.167290 5.196794 5.145759 4.821192 11.389195 18 C 6.428433 5.860435 5.508009 5.077964 11.242623 19 C 5.632045 5.313741 4.699835 5.040472 11.474494 20 C 4.718761 4.221957 3.484202 4.549810 11.525539 21 C 5.785698 4.342544 3.762044 2.408835 9.953409 22 C 7.089236 5.399679 5.043877 1.299943 8.874827 23 C 9.190050 7.252021 7.174731 2.307193 7.768310 24 C 9.305659 7.567483 7.248440 1.377413 6.864476 25 C 10.635562 8.980049 8.574769 2.458903 5.389583 26 C 11.809493 10.034787 9.735404 3.740015 4.831800 27 C 13.046296 11.337762 10.970962 4.878486 3.509017 28 C 13.225433 11.689851 11.177903 5.072498 2.596077 29 C 12.197635 10.807787 10.191621 4.225048 3.510715 30 C 10.868234 9.433800 8.851372 2.839465 4.834405 31 C 14.588763 13.099156 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196228 33 H 2.150754 3.226493 2.129907 7.328674 14.507682 34 H 5.889644 4.234807 4.478544 4.133281 11.245703 35 H 7.476212 6.945010 6.585431 5.462174 10.934931 36 H 6.035504 4.889721 4.040665 2.560896 9.709129 37 H 10.047586 8.027830 8.066936 3.350035 7.731951 38 H 11.843734 9.940942 9.778410 4.093741 5.635767 39 H 13.956267 12.175586 11.874115 5.844509 3.486047 40 H 12.523178 11.289853 10.572940 4.860290 3.488926 41 H 10.092456 8.809183 8.125912 2.464084 5.654173 42 H 3.931476 3.305228 2.068794 4.940716 12.119321 43 H 4.148919 2.782560 2.084950 5.094640 12.401771 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617668 1.516418 0.000000 15 C 4.669385 4.121854 2.677887 1.554085 0.000000 16 C 5.076657 5.054664 3.893786 2.587352 1.485037 17 C 5.804676 5.750658 4.986982 3.821155 2.457553 18 C 6.367289 5.878476 5.296793 4.361678 2.818461 19 C 5.790376 4.924665 4.472741 3.852774 2.412781 20 C 4.842350 3.857268 3.148129 2.661753 1.475209 21 C 5.490171 4.794195 2.596799 1.472554 1.574313 22 C 6.620573 6.175857 3.877934 2.617416 2.674255 23 C 8.505920 8.401522 6.079232 4.784840 4.870481 24 C 8.805467 8.377701 6.027456 4.829450 4.733787 25 C 10.207315 9.648565 7.302169 6.183552 5.979421 26 C 11.287302 10.867335 8.478203 7.327594 7.201186 27 C 12.581956 12.060359 9.681337 8.578759 8.381054 28 C 12.897487 12.167671 9.859687 8.845016 8.525961 29 C 11.973640 11.100830 8.876568 7.932148 7.531742 30 C 10.607207 9.795982 7.550116 6.561638 6.195917 31 C 14.298459 13.507457 11.221009 10.243215 9.889701 32 H 1.080210 3.134447 4.462126 4.884481 5.443164 33 H 3.150011 1.080287 2.876186 4.058927 4.419185 34 H 5.158962 5.481570 4.171697 2.768380 2.226661 35 H 7.438317 6.928345 6.317247 5.342630 3.791067 36 H 5.962894 4.893759 2.760785 2.185908 2.209894 37 H 9.275911 9.324068 7.023686 5.725012 5.841736 38 H 11.208076 10.977466 8.574742 7.378828 7.371379 39 H 13.433037 12.999603 10.596335 9.473771 9.322405 40 H 12.409220 11.385427 9.264907 8.416921 7.934604 41 H 9.933493 8.985728 6.839086 5.935695 5.484834 42 H 4.143982 2.665994 1.087397 2.175499 2.896544 43 H 3.893549 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746065 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726960 4.044955 3.616469 2.649925 22 C 3.095912 4.133870 4.643438 4.573459 3.880564 23 C 4.720566 5.567116 6.300260 6.604454 6.139454 24 C 4.841455 5.576966 5.999943 6.180780 5.785549 25 C 6.105061 6.668328 6.902503 7.107738 6.857855 26 C 7.184205 7.737113 8.085385 8.398117 8.165711 27 C 8.393853 8.844629 9.059891 9.373608 9.231186 28 C 8.669918 9.021854 9.011156 9.236480 9.178262 29 C 7.809807 8.134473 7.976023 8.089102 8.044964 30 C 6.494078 6.916432 6.853551 6.941265 6.801730 31 C 10.038471 10.319831 10.226143 10.455886 10.464148 32 H 5.612714 6.269270 6.959910 6.533143 5.690500 33 H 5.522174 6.127733 6.006427 4.885309 3.868623 34 H 1.082889 2.109502 3.402441 3.828512 3.433377 35 H 3.300785 2.195729 1.088200 2.160754 3.330644 36 H 3.478941 4.381289 4.359030 3.684828 2.728062 37 H 5.538026 6.326396 7.149650 7.561300 7.141943 38 H 7.236478 7.864361 8.396477 8.771430 8.475799 39 H 9.260480 9.713347 10.000832 10.371264 10.228820 40 H 8.305083 8.541668 8.202135 8.234286 8.265149 41 H 5.936139 6.332374 6.118590 6.072567 5.934863 42 H 4.305812 5.242897 5.254457 4.231880 2.933980 43 H 4.676037 5.872257 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097033 4.721657 3.024830 2.507392 1.400824 27 C 7.281678 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209431 4.268415 2.793507 29 C 6.486410 5.516679 4.953248 3.764002 2.421446 30 C 5.125059 4.130578 3.771790 2.484877 1.400292 31 C 8.829908 7.726985 6.623697 5.706800 4.231903 32 H 6.320221 7.339355 9.052711 9.475913 10.908692 33 H 4.999402 6.450239 8.783479 8.595310 9.769731 34 H 2.968769 3.076148 4.279149 4.701667 6.052654 35 H 4.842935 5.244580 6.654016 6.264956 6.981844 36 H 1.085542 2.129428 4.483871 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291927 4.839896 2.725377 2.734146 2.161375 39 H 8.227243 6.869128 5.071575 4.655329 3.406622 40 H 6.949366 6.155327 5.896411 4.634550 3.406265 41 H 4.466921 3.730115 4.035690 2.673466 2.145541 42 H 2.752522 4.145136 6.480886 6.199317 7.341429 43 H 3.077335 4.102060 6.081188 6.113104 7.381798 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456683 3.724329 32 H 11.926385 13.249436 13.639026 12.769219 11.391954 33 H 11.047015 12.169968 12.157115 11.016448 9.767270 34 H 6.985960 8.266528 8.714474 7.997207 6.665119 35 H 8.114392 8.972871 8.842778 7.825070 6.828452 36 H 6.256490 7.319963 7.303550 6.217666 4.927893 37 H 2.914792 4.248419 5.283670 5.309347 4.310935 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392550 3.873379 3.395354 2.149167 1.083494 42 H 8.599614 9.713046 9.737730 8.653313 7.387268 43 H 8.470745 9.682899 9.934985 9.031896 7.721385 31 32 33 34 35 31 C 0.000000 32 H 15.054179 0.000000 33 H 13.448192 4.165531 0.000000 34 H 10.112838 5.561702 6.092761 0.000000 35 H 9.972580 8.003786 6.997623 4.185578 0.000000 36 H 8.622638 6.889622 4.865451 3.979351 5.083133 37 H 6.626402 9.743004 9.761304 4.968419 7.445118 38 H 4.587856 11.772495 11.255804 6.877757 8.490654 39 H 2.672164 14.060655 13.148278 9.052572 9.897722 40 H 2.673249 13.250265 11.202930 8.612473 7.985631 41 H 4.602988 10.766429 8.885867 6.258038 6.131368 42 H 11.045233 5.193493 2.568673 4.792612 6.215870 43 H 11.294522 4.798116 3.534784 4.763702 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605897 2.255510 0.000000 39 H 8.319483 4.703006 2.462461 0.000000 40 H 6.540995 6.331136 4.957396 4.298186 0.000000 41 H 4.124329 4.781608 4.293615 4.957497 2.485961 42 H 2.492204 7.489580 8.827433 10.680022 8.921703 43 H 3.227043 6.963874 8.499308 10.550152 9.473380 41 42 43 41 H 0.000000 42 H 6.571575 0.000000 43 H 7.097918 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7048763445 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000016 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 3009 2933. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2417 1994. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001563 -0.000000340 -0.000000065 2 9 -0.000000670 -0.000002023 0.000000381 3 9 -0.000001801 0.000001336 0.000000005 4 8 0.000001054 0.000000763 -0.000000211 5 1 0.000001133 0.000000917 -0.000000297 6 7 -0.000000604 0.000002583 -0.000000437 7 7 0.000000645 0.000001926 -0.000000343 8 7 -0.000000152 0.000002196 -0.000000470 9 7 0.000000275 -0.000000217 -0.000000031 10 7 -0.000000193 -0.000002276 0.000000382 11 6 0.000000210 0.000001871 -0.000000350 12 6 -0.000000699 0.000002485 -0.000000134 13 6 -0.000000025 0.000001983 -0.000000378 14 6 0.000000294 0.000001277 -0.000000201 15 6 -0.000000620 0.000000132 -0.000000152 16 6 -0.000000258 -0.000000535 0.000000130 17 6 -0.000000733 -0.000001148 0.000000332 18 6 -0.000001855 -0.000001237 0.000000388 19 6 -0.000002093 0.000000039 0.000000179 20 6 -0.000001306 0.000000400 0.000000111 21 6 -0.000000130 0.000000544 0.000000056 22 6 0.000000523 0.000000052 -0.000000154 23 6 0.000001568 -0.000000936 -0.000000042 24 6 0.000000792 -0.000000805 0.000000125 25 6 0.000000603 -0.000001057 0.000000162 26 6 0.000001286 -0.000001556 0.000000178 27 6 0.000001118 -0.000001722 0.000000266 28 6 0.000000189 -0.000001731 0.000000248 29 6 -0.000000557 -0.000001253 0.000000344 30 6 -0.000000293 -0.000000883 0.000000180 31 6 -0.000000020 -0.000002025 0.000000280 32 1 0.000000609 0.000001876 -0.000000441 33 1 -0.000001372 0.000002845 -0.000000389 34 1 0.000000499 -0.000000719 0.000000065 35 1 -0.000002175 -0.000001572 0.000000515 36 1 -0.000000562 0.000001053 -0.000000158 37 1 0.000002158 -0.000001356 0.000000027 38 1 0.000001989 -0.000001710 0.000000097 39 1 0.000001608 -0.000002237 0.000000215 40 1 -0.000001162 -0.000001077 0.000000272 41 1 -0.000000766 -0.000000509 0.000000127 42 1 -0.000000616 0.000002223 -0.000000332 43 1 0.000000546 0.000002421 -0.000000480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002845 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 0.000000262 RMS 0.000000054 Search for a local minimum. Step number 240 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 2.14D-11 DEPred=-4.91D-12 R=-4.35D+00 Trust test=-4.35D+00 RLast= 3.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-7.88948504D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25155 0.74845 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 0.00000 0.00000 3.29598 R2 3.24040 0.00000 0.00000 -0.00000 0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 0.00000 1.84803 R6 2.60750 0.00000 -0.00000 0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 0.00000 0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 2.45654 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D91 0.00747 -0.00000 0.00000 0.00000 0.00000 0.00747 D92 -3.12402 0.00000 0.00000 0.00000 0.00000 -3.12402 D93 3.13493 -0.00000 -0.00000 -0.00000 -0.00000 3.13493 D94 -0.00541 0.00000 0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 -0.00000 -0.00000 3.13688 D97 -0.00384 0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14053 0.00000 0.00000 -0.00000 0.00000 -3.14053 D99 3.12777 -0.00000 -0.00000 -0.00000 -0.00000 3.12777 D100 -0.00892 -0.00000 -0.00000 -0.00000 -0.00000 -0.00892 D101 -0.00136 -0.00000 -0.00000 0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 -0.00000 0.00000 -0.00000 3.13538 D104 -0.00335 -0.00000 -0.00000 0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 -0.00000 0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 -0.00000 0.00000 0.00089 D110 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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 0.000006 0.000004 NO Predicted change in Energy=-1.040961D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584630 5.330258 7.265211 2 9 0 -1.125417 7.963668 3.821212 3 9 0 3.877712 9.621052 3.833783 4 8 0 3.100385 5.639145 4.899512 5 1 0 3.273675 5.388920 3.970150 6 7 0 5.295561 7.402828 0.961021 7 7 0 4.412877 6.002094 2.487235 8 7 0 4.967169 7.072494 3.096493 9 7 0 2.037912 7.548862 8.475190 10 7 0 -0.336798 9.378609 15.477745 11 6 0 4.632034 6.248128 1.207810 12 6 0 5.484379 7.896141 2.171187 13 6 0 4.926704 7.188456 4.545416 14 6 0 3.519859 6.944321 5.056012 15 6 0 2.407638 8.020049 4.911257 16 6 0 1.048158 7.531983 4.566381 17 6 0 0.103981 8.391348 4.139980 18 6 0 0.340277 9.823164 4.264332 19 6 0 1.629389 10.191007 4.202187 20 6 0 2.656463 9.360465 4.347688 21 6 0 3.044770 7.597287 6.287411 22 6 0 2.261844 6.935267 7.351264 23 6 0 0.958172 5.544110 8.847037 24 6 0 1.299528 6.773128 9.341384 25 6 0 0.947519 7.316333 10.666804 26 6 0 0.338396 6.517507 11.643101 27 6 0 0.004374 7.043561 12.880756 28 6 0 0.282821 8.386619 13.160065 29 6 0 0.896348 9.193152 12.195966 30 6 0 1.224965 8.657230 10.959783 31 6 0 -0.060410 8.936575 14.444092 32 1 0 4.301034 5.570788 0.434181 33 1 0 5.970548 8.826982 2.424551 34 1 0 0.817717 6.479354 4.673702 35 1 0 -0.478036 10.458579 4.597185 36 1 0 3.667898 8.390610 6.688351 37 1 0 0.377300 4.763379 9.315540 38 1 0 0.129682 5.472132 11.442437 39 1 0 -0.466078 6.422488 13.634608 40 1 0 1.110282 10.232237 12.419988 41 1 0 1.700169 9.271576 10.204323 42 1 0 5.298537 8.173782 4.816164 43 1 0 5.571033 6.420335 4.982508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112762 0.000000 3 F 5.953473 5.270520 0.000000 4 O 2.826563 4.942018 4.194710 0.000000 5 H 3.703207 5.099365 4.277194 0.977934 0.000000 6 N 7.603247 7.051539 3.896611 4.841599 4.147132 7 N 5.592799 6.024946 3.898262 2.770099 1.967943 8 N 5.644038 6.199920 2.868041 2.964835 2.542758 9 N 2.567434 5.642538 5.405690 4.190625 5.146634 10 N 9.355573 11.768549 12.385585 11.734430 12.703459 11 C 6.842606 6.551426 4.340662 4.042953 3.195919 12 C 6.909477 6.812969 2.884601 4.268631 3.796002 13 C 4.692510 6.144396 2.743051 2.420989 2.510331 14 C 3.351249 4.913491 2.964252 1.379832 1.912845 15 C 3.667890 3.697818 2.425959 2.479665 2.925498 16 C 3.524072 2.337960 3.592671 2.811663 3.146607 17 C 4.618405 1.340128 3.980825 4.138834 4.369253 18 C 5.544357 2.408805 3.569267 5.052491 5.324837 19 C 5.745521 3.563024 2.348516 4.834205 5.081098 20 C 5.089532 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858687 3.287811 2.400765 3.209202 22 C 1.744156 4.999242 4.711384 2.897270 3.853171 23 C 1.714746 5.954370 7.090689 4.492333 5.400895 24 C 2.544337 6.145734 6.715011 4.925366 5.887567 25 C 3.990143 7.181800 7.783825 6.380396 7.346503 26 C 4.704102 8.088021 9.118343 7.340034 8.292391 27 C 6.080046 9.175967 10.173196 8.675132 9.634576 28 C 6.766487 9.453899 10.071077 9.150082 10.118593 29 C 6.301431 8.702625 8.888067 8.409933 9.369520 30 C 4.984774 7.547485 7.664587 7.025164 7.983360 31 C 8.200488 10.720372 11.338252 10.581242 11.550127 32 H 7.355248 6.829658 5.304822 4.624437 3.686682 33 H 7.409140 7.283454 2.645080 4.952330 4.634897 34 H 2.936749 2.589537 4.465344 2.442849 2.777726 35 H 6.137804 2.691805 4.500753 6.010278 6.337977 36 H 3.746803 5.601663 3.115536 3.330551 4.068681 37 H 2.445986 6.533579 8.117853 5.261508 6.111750 38 H 4.425633 8.115794 9.442080 7.187687 8.107201 39 H 6.779940 9.955537 11.187291 9.467586 10.414210 40 H 7.129245 9.169717 9.041854 9.034078 9.976860 41 H 4.917898 7.102019 6.741484 6.579983 7.511049 42 H 5.279827 6.503943 2.253532 3.356070 3.545597 43 H 4.721272 6.969429 3.798881 2.592537 2.714136 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624843 6.143114 0.000000 10 N 15.695938 14.237754 13.665490 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192996 14.599599 13 C 3.609695 2.430552 1.454119 4.890617 12.329519 14 C 4.486903 2.878175 2.439436 3.775236 11.375943 15 C 4.932081 3.737513 3.277564 3.613908 11.001286 16 C 5.572767 4.240842 4.210741 4.032206 11.152847 17 C 6.167289 5.196795 5.145758 4.821195 11.389201 18 C 6.428432 5.860437 5.508008 5.077966 11.242628 19 C 5.632044 5.313742 4.699835 5.040474 11.474498 20 C 4.718761 4.221959 3.484202 4.549811 11.525541 21 C 5.785698 4.342544 3.762044 2.408835 9.953410 22 C 7.089235 5.399679 5.043876 1.299943 8.874827 23 C 9.190050 7.252021 7.174731 2.307193 7.768309 24 C 9.305659 7.567483 7.248439 1.377413 6.864475 25 C 10.635562 8.980050 8.574768 2.458903 5.389583 26 C 11.809492 10.034786 9.735402 3.740014 4.831800 27 C 13.046295 11.337761 10.970960 4.878485 3.509017 28 C 13.225432 11.689851 11.177902 5.072498 2.596077 29 C 12.197636 10.807788 10.191623 4.225048 3.510715 30 C 10.868235 9.433801 8.851373 2.839466 4.834405 31 C 14.588763 13.099157 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196229 33 H 2.150754 3.226493 2.129907 7.328673 14.507681 34 H 5.889643 4.234807 4.478543 4.133283 11.245707 35 H 7.476211 6.945011 6.585431 5.462177 10.934938 36 H 6.035504 4.889721 4.040665 2.560896 9.709129 37 H 10.047585 8.027830 8.066936 3.350035 7.731950 38 H 11.843732 9.940940 9.778406 4.093740 5.635767 39 H 13.956266 12.175585 11.874112 5.844509 3.486047 40 H 12.523180 11.289855 10.572942 4.860291 3.488925 41 H 10.092458 8.809186 8.125915 2.464086 5.654173 42 H 3.931476 3.305228 2.068794 4.940715 12.119320 43 H 4.148919 2.782559 2.084950 5.094639 12.401769 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617667 1.516418 0.000000 15 C 4.669385 4.121853 2.677887 1.554085 0.000000 16 C 5.076657 5.054663 3.893786 2.587352 1.485037 17 C 5.804676 5.750657 4.986982 3.821155 2.457553 18 C 6.367290 5.878474 5.296793 4.361678 2.818461 19 C 5.790377 4.924664 4.472741 3.852774 2.412781 20 C 4.842351 3.857268 3.148129 2.661753 1.475209 21 C 5.490171 4.794194 2.596799 1.472554 1.574314 22 C 6.620573 6.175857 3.877934 2.617416 2.674255 23 C 8.505920 8.401522 6.079232 4.784840 4.870481 24 C 8.805467 8.377700 6.027455 4.829450 4.733788 25 C 10.207315 9.648564 7.302169 6.183552 5.979422 26 C 11.287302 10.867333 8.478200 7.327592 7.201188 27 C 12.581956 12.060357 9.681334 8.578758 8.381057 28 C 12.897487 12.167670 9.859686 8.845015 8.525963 29 C 11.973641 11.100831 8.876570 7.932149 7.531743 30 C 10.607208 9.795983 7.550118 6.561639 6.195917 31 C 14.298459 13.507457 11.221008 10.243214 9.889703 32 H 1.080210 3.134447 4.462126 4.884481 5.443164 33 H 3.150011 1.080287 2.876186 4.058926 4.419183 34 H 5.158961 5.481569 4.171697 2.768380 2.226661 35 H 7.438318 6.928344 6.317247 5.342630 3.791067 36 H 5.962895 4.893758 2.760786 2.185908 2.209894 37 H 9.275911 9.324068 7.023686 5.725012 5.841736 38 H 11.208075 10.977463 8.574736 7.378826 7.371383 39 H 13.433036 12.999600 10.596330 9.473769 9.322408 40 H 12.409222 11.385429 9.264910 8.416923 7.934604 41 H 9.933495 8.985730 6.839090 5.935697 5.484832 42 H 4.143982 2.665994 1.087397 2.175499 2.896545 43 H 3.893548 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359981 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726960 4.044955 3.616469 2.649925 22 C 3.095913 4.133871 4.643438 4.573459 3.880564 23 C 4.720567 5.567117 6.300261 6.604454 6.139454 24 C 4.841457 5.576968 5.999945 6.180781 5.785550 25 C 6.105064 6.668332 6.902507 7.107741 6.857856 26 C 7.184211 7.737122 8.085394 8.398123 8.165714 27 C 8.393859 8.844638 9.059900 9.373614 9.231189 28 C 8.669922 9.021859 9.011161 9.236484 9.178264 29 C 7.809808 8.134473 7.976023 8.089102 8.044965 30 C 6.494077 6.916431 6.853550 6.941264 6.801730 31 C 10.038475 10.319837 10.226148 10.455890 10.464150 32 H 5.612715 6.269271 6.959911 6.533145 5.690502 33 H 5.522172 6.127731 6.006424 4.885307 3.868621 34 H 1.082889 2.109503 3.402441 3.828512 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330644 36 H 3.478941 4.381289 4.359029 3.684828 2.728061 37 H 5.538026 6.326396 7.149651 7.561300 7.141942 38 H 7.236487 7.864374 8.396489 8.771438 8.475802 39 H 9.260488 9.713359 10.000844 10.371272 10.228824 40 H 8.305081 8.541665 8.202132 8.234284 8.265148 41 H 5.936135 6.332368 6.118582 6.072562 5.934861 42 H 4.305812 5.242897 5.254457 4.231880 2.933981 43 H 4.676037 5.872257 6.281388 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097032 4.721656 3.024831 2.507392 1.400824 27 C 7.281677 5.973540 4.407831 3.778586 2.421881 28 C 7.448811 6.305958 5.209430 4.268415 2.793507 29 C 6.486411 5.516680 4.953247 3.764001 2.421446 30 C 5.125060 4.130579 3.771789 2.484877 1.400292 31 C 8.829909 7.726985 6.623696 5.706799 4.231903 32 H 6.320221 7.339356 9.052711 9.475913 10.908693 33 H 4.999401 6.450239 8.783478 8.595309 9.769730 34 H 2.968770 3.076150 4.279151 4.701670 6.052657 35 H 4.842935 5.244580 6.654017 6.264959 6.981848 36 H 1.085542 2.129428 4.483871 3.906918 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944255 38 H 6.291925 4.839895 2.725378 2.734146 2.161375 39 H 8.227242 6.869127 5.071575 4.655328 3.406622 40 H 6.949367 6.155328 5.896410 4.634550 3.406265 41 H 4.466923 3.730116 4.035690 2.673466 2.145541 42 H 2.752522 4.145137 6.480886 6.199316 7.341428 43 H 3.077335 4.102060 6.081187 6.113103 7.381797 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456683 3.724329 32 H 11.926385 13.249437 13.639027 12.769221 11.391955 33 H 11.047012 12.169965 12.157114 11.016449 9.767270 34 H 6.985966 8.266534 8.714478 7.997208 6.665119 35 H 8.114403 8.972882 8.842784 7.825070 6.828450 36 H 6.256488 7.319961 7.303550 6.217667 4.927894 37 H 2.914793 4.248419 5.283669 5.309346 4.310933 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874065 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599611 9.713043 9.737730 8.653315 7.387271 43 H 8.470740 9.682894 9.934983 9.031897 7.721388 31 32 33 34 35 31 C 0.000000 32 H 15.054180 0.000000 33 H 13.448191 4.165531 0.000000 34 H 10.112841 5.561702 6.092759 0.000000 35 H 9.972587 8.003788 6.997620 4.185578 0.000000 36 H 8.622638 6.889623 4.865451 3.979351 5.083133 37 H 6.626401 9.743005 9.761303 4.968420 7.445118 38 H 4.587856 11.772495 11.255799 6.877766 8.490669 39 H 2.672164 14.060655 13.148275 9.052580 9.897737 40 H 2.673249 13.250267 11.202932 8.612472 7.985627 41 H 4.602988 10.766430 8.885869 6.258035 6.131359 42 H 11.045233 5.193493 2.568673 4.792612 6.215871 43 H 11.294520 4.798115 3.534785 4.763702 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557604 0.000000 38 H 6.605893 2.255513 0.000000 39 H 8.319480 4.703007 2.462461 0.000000 40 H 6.540998 6.331135 4.957396 4.298186 0.000000 41 H 4.124333 4.781606 4.293615 4.957497 2.485962 42 H 2.492204 7.489580 8.827428 10.680017 8.921707 43 H 3.227044 6.963874 8.499299 10.550145 9.473384 41 42 43 41 H 0.000000 42 H 6.571580 0.000000 43 H 7.097924 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256890 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7047989590 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2516 1767. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2473 2404. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 2 cycles NFock= 2 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 0.000001592 -0.000000296 -0.000000035 2 9 -0.000000702 -0.000002018 0.000000388 3 9 -0.000001857 0.000001343 0.000000006 4 8 0.000001091 0.000000783 -0.000000253 5 1 0.000001117 0.000000930 -0.000000263 6 7 -0.000000551 0.000002582 -0.000000481 7 7 0.000000643 0.000001998 -0.000000329 8 7 -0.000000125 0.000002123 -0.000000510 9 7 0.000000275 -0.000000160 -0.000000105 10 7 -0.000000223 -0.000002256 0.000000396 11 6 0.000000144 0.000001868 -0.000000320 12 6 -0.000000732 0.000002498 -0.000000077 13 6 0.000000001 0.000001986 -0.000000382 14 6 0.000000251 0.000001216 -0.000000197 15 6 -0.000000656 0.000000216 -0.000000159 16 6 -0.000000190 -0.000000544 0.000000152 17 6 -0.000000700 -0.000001245 0.000000352 18 6 -0.000001929 -0.000001194 0.000000377 19 6 -0.000001992 0.000000067 0.000000179 20 6 -0.000001267 0.000000310 0.000000100 21 6 -0.000000140 0.000000559 0.000000024 22 6 0.000000551 0.000000005 -0.000000176 23 6 0.000001596 -0.000000997 -0.000000053 24 6 0.000000743 -0.000000829 0.000000147 25 6 0.000000621 -0.000001055 0.000000147 26 6 0.000001185 -0.000001556 0.000000244 27 6 0.000001073 -0.000001585 0.000000264 28 6 0.000000164 -0.000001677 0.000000336 29 6 -0.000000556 -0.000001349 0.000000475 30 6 -0.000000216 -0.000000823 0.000000258 31 6 0.000000062 -0.000002139 0.000000047 32 1 0.000000600 0.000001880 -0.000000440 33 1 -0.000001357 0.000002840 -0.000000393 34 1 0.000000495 -0.000000670 0.000000068 35 1 -0.000002196 -0.000001566 0.000000516 36 1 -0.000000571 0.000001032 -0.000000149 37 1 0.000002162 -0.000001363 0.000000036 38 1 0.000001929 -0.000001699 0.000000062 39 1 0.000001559 -0.000002212 0.000000155 40 1 -0.000001108 -0.000001122 0.000000268 41 1 -0.000000704 -0.000000528 0.000000137 42 1 -0.000000628 0.000002208 -0.000000333 43 1 0.000000544 0.000002439 -0.000000477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002840 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 0.000000352 RMS 0.000000061 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= -5.37D-11 DEPred=-1.04D-11 R= 5.15D+00 Trust test= 5.15D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 0 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-4.62999267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63988 0.36012 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 -0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 0.00000 -0.00000 2.60750 R7 2.55952 0.00000 -0.00000 0.00000 0.00000 2.55952 R8 2.49523 0.00000 -0.00000 0.00000 0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 0.00000 -0.00000 -0.00000 2.74789 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0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 -0.00000 0.00000 0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.675001D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584636 5.330254 7.265213 2 9 0 -1.125417 7.963666 3.821219 3 9 0 3.877712 9.621051 3.833786 4 8 0 3.100388 5.639143 4.899511 5 1 0 3.273675 5.388920 3.970149 6 7 0 5.295557 7.402833 0.961019 7 7 0 4.412872 6.002099 2.487231 8 7 0 4.967167 7.072496 3.096490 9 7 0 2.037916 7.548859 8.475190 10 7 0 -0.336809 9.378616 15.477738 11 6 0 4.632027 6.248134 1.207806 12 6 0 5.484378 7.896143 2.171185 13 6 0 4.926706 7.188454 4.545413 14 6 0 3.519862 6.944319 5.056012 15 6 0 2.407640 8.020046 4.911259 16 6 0 1.048160 7.531981 4.566385 17 6 0 0.103982 8.391346 4.139986 18 6 0 0.340278 9.823162 4.264339 19 6 0 1.629390 10.191006 4.202192 20 6 0 2.656464 9.360464 4.347692 21 6 0 3.044774 7.597284 6.287412 22 6 0 2.261849 6.935264 7.351265 23 6 0 0.958178 5.544107 8.847039 24 6 0 1.299531 6.773125 9.341385 25 6 0 0.947520 7.316332 10.666804 26 6 0 0.338393 6.517509 11.643100 27 6 0 0.004368 7.043565 12.880753 28 6 0 0.282817 8.386622 13.160061 29 6 0 0.896349 9.193152 12.195964 30 6 0 1.224968 8.657229 10.959783 31 6 0 -0.060418 8.936579 14.444086 32 1 0 4.301024 5.570796 0.434176 33 1 0 5.970550 8.826982 2.424550 34 1 0 0.817719 6.479352 4.673706 35 1 0 -0.478035 10.458576 4.597192 36 1 0 3.667902 8.390607 6.688351 37 1 0 0.377305 4.763376 9.315542 38 1 0 0.129676 5.472134 11.442436 39 1 0 -0.466088 6.422493 13.634604 40 1 0 1.110284 10.232237 12.419985 41 1 0 1.700176 9.271573 10.204324 42 1 0 5.298539 8.173780 4.816162 43 1 0 5.571035 6.420332 4.982502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112763 0.000000 3 F 5.953472 5.270520 0.000000 4 O 2.826564 4.942018 4.194710 0.000000 5 H 3.703207 5.099363 4.277195 0.977934 0.000000 6 N 7.603249 7.051538 3.896610 4.841600 4.147134 7 N 5.592800 6.024941 3.898259 2.770099 1.967944 8 N 5.644039 6.199919 2.868040 2.964835 2.542759 9 N 2.567434 5.642534 5.405688 4.190625 5.146634 10 N 9.355573 11.768535 12.385579 11.734430 12.703460 11 C 6.842607 6.551422 4.340660 4.042954 3.195920 12 C 6.909478 6.812970 2.884601 4.268632 3.796004 13 C 4.692510 6.144396 2.743051 2.420989 2.510332 14 C 3.351250 4.913491 2.964251 1.379831 1.912845 15 C 3.667891 3.697818 2.425959 2.479665 2.925497 16 C 3.524072 2.337960 3.592671 2.811663 3.146605 17 C 4.618406 1.340128 3.980826 4.138834 4.369251 18 C 5.544358 2.408805 3.569267 5.052491 5.324835 19 C 5.745521 3.563024 2.348516 4.834205 5.081097 20 C 5.089532 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858687 3.287810 2.400765 3.209202 22 C 1.744156 4.999240 4.711383 2.897270 3.853171 23 C 1.714746 5.954368 7.090688 4.492334 5.400895 24 C 2.544337 6.145729 6.715009 4.925367 5.887567 25 C 3.990144 7.181792 7.783822 6.380397 7.346503 26 C 4.704103 8.088011 9.118340 7.340036 8.292392 27 C 6.080047 9.175955 10.173192 8.675134 9.634578 28 C 6.766487 9.453887 10.071072 9.150083 10.118594 29 C 6.301431 8.702616 8.888062 8.409934 9.369520 30 C 4.984774 7.547478 7.664583 7.025164 7.983360 31 C 8.200488 10.720359 11.338247 10.581242 11.550127 32 H 7.355250 6.829652 5.304819 4.624437 3.686683 33 H 7.409141 7.283457 2.645082 4.952331 4.634899 34 H 2.936750 2.589537 4.465344 2.442849 2.777724 35 H 6.137804 2.691805 4.500753 6.010278 6.337975 36 H 3.746803 5.601663 3.115534 3.330551 4.068681 37 H 2.445986 6.533576 8.117851 5.261509 6.111751 38 H 4.425633 8.115784 9.442078 7.187690 8.107203 39 H 6.779940 9.955524 11.187287 9.467588 10.414211 40 H 7.129244 9.169708 9.041848 9.034077 9.976860 41 H 4.917898 7.102015 6.741480 6.579983 7.511048 42 H 5.279827 6.503943 2.253532 3.356069 3.545598 43 H 4.721273 6.969428 3.798880 2.592536 2.714137 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624843 6.143114 0.000000 10 N 15.695936 14.237753 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431144 12 C 1.320421 2.198957 1.342420 7.192996 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329522 14 C 4.486903 2.878174 2.439436 3.775237 11.375943 15 C 4.932080 3.737510 3.277562 3.613906 11.001281 16 C 5.572767 4.240838 4.210740 4.032203 11.152840 17 C 6.167288 5.196790 5.145757 4.821191 11.389189 18 C 6.428430 5.860432 5.508006 5.077962 11.242615 19 C 5.632042 5.313738 4.699834 5.040471 11.474487 20 C 4.718759 4.221955 3.484200 4.549809 11.525534 21 C 5.785698 4.342543 3.762044 2.408835 9.953409 22 C 7.089236 5.399679 5.043877 1.299943 8.874827 23 C 9.190051 7.252022 7.174732 2.307193 7.768309 24 C 9.305659 7.567483 7.248440 1.377413 6.864475 25 C 10.635562 8.980050 8.574769 2.458903 5.389582 26 C 11.809493 10.034787 9.735404 3.740015 4.831799 27 C 13.046295 11.337763 10.970962 4.878486 3.509017 28 C 13.225432 11.689851 11.177903 5.072498 2.596077 29 C 12.197634 10.807787 10.191622 4.225048 3.510714 30 C 10.868233 9.433800 8.851373 2.839466 4.834404 31 C 14.588762 13.099156 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196226 33 H 2.150754 3.226493 2.129907 7.328674 14.507681 34 H 5.889643 4.234804 4.478543 4.133281 11.245700 35 H 7.476209 6.945006 6.585429 5.462173 10.934923 36 H 6.035503 4.889720 4.040665 2.560896 9.709129 37 H 10.047587 8.027831 8.066937 3.350035 7.731950 38 H 11.843734 9.940942 9.778409 4.093741 5.635767 39 H 13.956267 12.175587 11.874115 5.844509 3.486046 40 H 12.523177 11.289853 10.572941 4.860291 3.488925 41 H 10.092455 8.809183 8.125913 2.464085 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119322 43 H 4.148919 2.782560 2.084950 5.094642 12.401775 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617667 1.516418 0.000000 15 C 4.669383 4.121853 2.677887 1.554085 0.000000 16 C 5.076654 5.054664 3.893786 2.587352 1.485037 17 C 5.804672 5.750657 4.986981 3.821155 2.457553 18 C 6.367285 5.878474 5.296792 4.361678 2.818460 19 C 5.790372 4.924664 4.472741 3.852774 2.412782 20 C 4.842347 3.857268 3.148129 2.661753 1.475209 21 C 5.490170 4.794195 2.596799 1.472554 1.574314 22 C 6.620573 6.175857 3.877934 2.617416 2.674255 23 C 8.505921 8.401523 6.079233 4.784841 4.870480 24 C 8.805467 8.377701 6.027457 4.829451 4.733786 25 C 10.207315 9.648565 7.302171 6.183553 5.979420 26 C 11.287303 10.867334 8.478203 7.327594 7.201186 27 C 12.581956 12.060358 9.681337 8.578760 8.381054 28 C 12.897486 12.167670 9.859689 8.845016 8.525960 29 C 11.973639 11.100830 8.876571 7.932149 7.531740 30 C 10.607207 9.795982 7.550119 6.561639 6.195914 31 C 14.298458 13.507456 11.221010 10.243214 9.889699 32 H 1.080210 3.134448 4.462126 4.884480 5.443161 33 H 3.150011 1.080287 2.876186 4.058927 4.419185 34 H 5.158960 5.481570 4.171697 2.768380 2.226661 35 H 7.438313 6.928344 6.317247 5.342630 3.791067 36 H 5.962894 4.893758 2.760786 2.185908 2.209894 37 H 9.275912 9.324069 7.023687 5.725013 5.841736 38 H 11.208077 10.977465 8.574740 7.378828 7.371381 39 H 13.433037 12.999602 10.596335 9.473771 9.322405 40 H 12.409219 11.385427 9.264911 8.416922 7.934601 41 H 9.933492 8.985728 6.839090 5.935696 5.484830 42 H 4.143982 2.665994 1.087397 2.175499 2.896545 43 H 3.893549 3.176324 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456502 0.000000 19 C 2.746066 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636791 3.726960 4.044955 3.616469 2.649925 22 C 3.095912 4.133870 4.643437 4.573459 3.880563 23 C 4.720566 5.567115 6.300258 6.604453 6.139453 24 C 4.841454 5.576964 5.999941 6.180778 5.785547 25 C 6.105060 6.668326 6.902500 7.107736 6.857853 26 C 7.184206 7.737114 8.085386 8.398116 8.165710 27 C 8.393853 8.844628 9.059889 9.373607 9.231185 28 C 8.669916 9.021850 9.011150 9.236476 9.178258 29 C 7.809803 8.134465 7.976015 8.089095 8.044960 30 C 6.494073 6.916425 6.853543 6.941258 6.801725 31 C 10.038468 10.319826 10.226136 10.455881 10.464144 32 H 5.612711 6.269265 6.959905 6.533140 5.690498 33 H 5.522174 6.127733 6.006426 4.885309 3.868623 34 H 1.082889 2.109502 3.402440 3.828513 3.433376 35 H 3.300785 2.195728 1.088200 2.160754 3.330644 36 H 3.478941 4.381289 4.359029 3.684828 2.728061 37 H 5.538025 6.326394 7.149648 7.561299 7.141941 38 H 7.236482 7.864366 8.396481 8.771433 8.475799 39 H 9.260481 9.713349 10.000833 10.371264 10.228819 40 H 8.305076 8.541658 8.202123 8.234276 8.265143 41 H 5.936132 6.332364 6.118578 6.072557 5.934857 42 H 4.305813 5.242897 5.254457 4.231881 2.933981 43 H 4.676037 5.872256 6.281387 5.510302 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097033 4.721657 3.024831 2.507392 1.400824 27 C 7.281677 5.973540 4.407831 3.778586 2.421881 28 C 7.448810 6.305959 5.209431 4.268415 2.793507 29 C 6.486410 5.516680 4.953247 3.764002 2.421446 30 C 5.125059 4.130579 3.771789 2.484878 1.400292 31 C 8.829908 7.726985 6.623696 5.706799 4.231903 32 H 6.320220 7.339355 9.052712 9.475913 10.908692 33 H 4.999402 6.450239 8.783479 8.595310 9.769731 34 H 2.968769 3.076149 4.279149 4.701667 6.052653 35 H 4.842935 5.244579 6.654015 6.264954 6.981840 36 H 1.085542 2.129428 4.483871 3.906919 4.937877 37 H 4.931126 3.482382 1.080023 2.211394 2.944256 38 H 6.291927 4.839896 2.725378 2.734146 2.161375 39 H 8.227243 6.869128 5.071575 4.655328 3.406622 40 H 6.949366 6.155327 5.896410 4.634549 3.406265 41 H 4.466922 3.730115 4.035690 2.673466 2.145541 42 H 2.752522 4.145137 6.480886 6.199318 7.341430 43 H 3.077336 4.102061 6.081190 6.113106 7.381801 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425962 1.398712 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438396 2.456682 3.724329 32 H 11.926386 13.249437 13.639026 12.769218 11.391953 33 H 11.047014 12.169967 12.157114 11.016448 9.767270 34 H 6.985961 8.266529 8.714472 7.997203 6.665115 35 H 8.114393 8.972870 8.842772 7.825060 6.828443 36 H 6.256489 7.319962 7.303550 6.217667 4.927894 37 H 2.914793 4.248420 5.283670 5.309346 4.310934 38 H 1.084729 2.133975 3.386432 3.873186 3.402565 39 H 2.149955 1.084135 2.154960 3.406240 3.874065 40 H 3.872799 3.406316 2.153766 1.084274 2.150813 41 H 3.392551 3.873378 3.395354 2.149167 1.083494 42 H 8.599614 9.713046 9.737732 8.653316 7.387271 43 H 8.470746 9.682901 9.934989 9.031902 7.721391 31 32 33 34 35 31 C 0.000000 32 H 15.054178 0.000000 33 H 13.448191 4.165531 0.000000 34 H 10.112835 5.561699 6.092761 0.000000 35 H 9.972572 8.003781 6.997623 4.185578 0.000000 36 H 8.622638 6.889621 4.865451 3.979351 5.083133 37 H 6.626401 9.743006 9.761304 4.968419 7.445115 38 H 4.587856 11.772497 11.255802 6.877762 8.490659 39 H 2.672164 14.060656 13.148277 9.052574 9.897723 40 H 2.673248 13.250264 11.202931 8.612467 7.985617 41 H 4.602988 10.766427 8.885867 6.258032 6.131354 42 H 11.045234 5.193493 2.568673 4.792612 6.215871 43 H 11.294527 4.798116 3.534784 4.763701 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605895 2.255513 0.000000 39 H 8.319482 4.703007 2.462461 0.000000 40 H 6.540997 6.331135 4.957396 4.298185 0.000000 41 H 4.124332 4.781607 4.293615 4.957497 2.485961 42 H 2.492204 7.489581 8.827431 10.680021 8.921707 43 H 3.227045 6.963876 8.499307 10.550153 9.473388 41 42 43 41 H 0.000000 42 H 6.571579 0.000000 43 H 7.097925 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256892 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7050616931 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1740. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2116 396. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1740. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3330 3251. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001559 -0.000000416 -0.000000105 2 9 -0.000000585 -0.000001995 0.000000402 3 9 -0.000001666 0.000001352 -0.000000068 4 8 0.000001005 0.000000752 -0.000000167 5 1 0.000001161 0.000000942 -0.000000332 6 7 -0.000000588 0.000002528 -0.000000344 7 7 0.000000552 0.000001769 -0.000000344 8 7 -0.000000112 0.000002178 -0.000000381 9 7 0.000000211 -0.000000192 0.000000075 10 7 -0.000000181 -0.000002276 0.000000407 11 6 0.000000279 0.000002020 -0.000000394 12 6 -0.000000747 0.000002551 -0.000000371 13 6 -0.000000023 0.000001996 -0.000000366 14 6 0.000000278 0.000001148 -0.000000201 15 6 -0.000000559 0.000000171 -0.000000033 16 6 -0.000000260 -0.000000570 0.000000116 17 6 -0.000000873 -0.000001110 0.000000286 18 6 -0.000001759 -0.000001120 0.000000375 19 6 -0.000002155 -0.000000151 0.000000221 20 6 -0.000001476 0.000000552 0.000000096 21 6 -0.000000083 0.000000605 -0.000000046 22 6 0.000000459 0.000000027 -0.000000057 23 6 0.000001583 -0.000000890 0.000000007 24 6 0.000000831 -0.000000747 0.000000047 25 6 0.000000616 -0.000001078 0.000000104 26 6 0.000001311 -0.000001544 0.000000088 27 6 0.000001060 -0.000001986 0.000000174 28 6 0.000000209 -0.000001719 0.000000221 29 6 -0.000000417 -0.000001149 0.000000127 30 6 -0.000000273 -0.000000931 0.000000124 31 6 -0.000000114 -0.000001903 0.000000558 32 1 0.000000616 0.000001881 -0.000000385 33 1 -0.000001356 0.000002855 -0.000000373 34 1 0.000000485 -0.000000788 0.000000082 35 1 -0.000002172 -0.000001610 0.000000495 36 1 -0.000000554 0.000001054 -0.000000127 37 1 0.000002177 -0.000001363 0.000000016 38 1 0.000001962 -0.000001676 0.000000101 39 1 0.000001564 -0.000002243 0.000000262 40 1 -0.000001139 -0.000001041 0.000000314 41 1 -0.000000768 -0.000000536 0.000000182 42 1 -0.000000611 0.000002253 -0.000000320 43 1 0.000000553 0.000002404 -0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002855 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 0.000000228 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= -1.36D-12 DEPred=-3.68D-12 R= 3.71D-01 Trust test= 3.71D-01 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.82697863D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441033D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 0.00000 0.00000 3.29598 R2 3.24040 -0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 0.00000 0.00000 2.60750 R7 2.55952 -0.00000 0.00000 0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 0.00000 0.00000 2.55231 R10 2.49665 0.00000 0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 0.00000 -0.00000 -0.00000 2.53681 R12 2.74789 0.00000 0.00000 -0.00000 -0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 -0.00000 0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 -0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04145 -0.00000 0.00000 0.00000 0.00000 2.04145 R18 2.86561 0.00000 0.00000 -0.00000 -0.00000 2.86561 R19 2.05488 0.00000 0.00000 0.00000 0.00000 2.05488 R20 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 R21 2.93679 -0.00000 0.00000 -0.00000 -0.00000 2.93679 R22 2.78272 -0.00000 0.00000 0.00000 0.00000 2.78272 R23 2.80631 0.00000 0.00000 0.00000 0.00000 2.80631 R24 2.78774 0.00000 0.00000 0.00000 0.00000 2.78774 R25 2.97502 0.00000 0.00000 0.00000 0.00000 2.97502 R26 2.54363 0.00000 0.00000 -0.00000 -0.00000 2.54363 R27 2.04636 0.00000 0.00000 0.00000 0.00000 2.04636 R28 2.75239 -0.00000 0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 -0.00000 0.00000 0.00000 0.00000 2.53602 R30 2.05640 -0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51117 0.00000 0.00000 0.00000 0.00000 2.51117 R32 2.79208 -0.00000 0.00000 -0.00000 -0.00000 2.79208 R33 2.05138 0.00000 0.00000 0.00000 0.00000 2.05138 R34 2.58512 -0.00000 0.00000 -0.00000 -0.00000 2.58512 R35 2.04095 0.00000 0.00000 0.00000 0.00000 2.04095 R36 2.78741 -0.00000 0.00000 -0.00000 -0.00000 2.78741 R37 2.64717 -0.00000 0.00000 -0.00000 -0.00000 2.64717 R38 2.64617 -0.00000 0.00000 -0.00000 -0.00000 2.64617 R39 2.61854 0.00000 0.00000 0.00000 0.00000 2.61855 R40 2.04984 -0.00000 0.00000 0.00000 0.00000 2.04984 R41 2.64518 0.00000 0.00000 -0.00000 -0.00000 2.64518 R42 2.04872 0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 0.00000 0.00000 2.64318 R44 2.71818 0.00000 0.00000 0.00000 0.00000 2.71818 R45 2.62076 0.00000 0.00000 0.00000 0.00000 2.62076 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 -0.00000 0.00000 -0.00000 -0.00000 1.55237 A2 1.87124 -0.00000 0.00000 0.00000 0.00000 1.87124 A3 1.79422 0.00000 0.00000 -0.00000 -0.00000 1.79422 A4 1.79382 -0.00000 0.00000 0.00000 0.00000 1.79382 A5 1.91075 0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 -0.00000 0.00000 -0.00000 -0.00000 2.09585 A7 2.27655 0.00000 0.00000 0.00000 0.00000 2.27656 A8 1.95004 -0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 -0.00000 0.00000 -0.00000 -0.00000 2.00036 A10 2.15819 -0.00000 0.00000 -0.00000 -0.00000 2.15819 A11 2.12463 0.00000 0.00000 0.00000 0.00000 2.12463 A12 1.92560 -0.00000 0.00000 0.00000 0.00000 1.92560 A13 2.21583 -0.00000 0.00000 -0.00000 -0.00000 2.21583 A14 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 0.00000 0.00000 0.00000 0.00000 1.92675 A16 1.88688 -0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.90267 -0.00000 0.00000 -0.00000 -0.00000 1.90266 A18 1.95982 -0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87436 -0.00000 0.00000 0.00000 0.00000 1.87436 A20 1.91286 0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97810 0.00000 0.00000 -0.00000 -0.00000 1.97810 A22 2.01154 0.00000 0.00000 -0.00000 -0.00000 2.01154 A23 2.00006 -0.00000 0.00000 -0.00000 -0.00000 2.00005 A24 2.11901 -0.00000 0.00000 0.00000 0.00000 2.11901 A25 2.10540 -0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.13687 D97 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D98 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D99 3.12777 -0.00000 0.00000 -0.00001 -0.00001 3.12776 D100 -0.00892 -0.00000 0.00000 -0.00000 -0.00000 -0.00893 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 0.00000 0.00000 0.00000 0.00000 -3.14008 D103 3.13538 -0.00000 0.00000 -0.00000 -0.00000 3.13537 D104 -0.00335 0.00000 0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00283 D106 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 0.00000 -0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 0.00000 -0.00000 -0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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 0.000036 0.000004 NO Predicted change in Energy=-1.680750D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584598 5.330269 7.265200 2 9 0 -1.125412 7.963695 3.821190 3 9 0 3.877728 9.621051 3.833796 4 8 0 3.100371 5.639146 4.899511 5 1 0 3.273666 5.388918 3.970151 6 7 0 5.295568 7.402819 0.961028 7 7 0 4.412885 6.002082 2.487239 8 7 0 4.967170 7.072484 3.096499 9 7 0 2.037907 7.548862 8.475189 10 7 0 -0.336780 9.378597 15.477756 11 6 0 4.632044 6.248116 1.207815 12 6 0 5.484382 7.896132 2.171195 13 6 0 4.926702 7.188445 4.545422 14 6 0 3.519853 6.944320 5.056013 15 6 0 2.407638 8.020052 4.911252 16 6 0 1.048157 7.531995 4.566368 17 6 0 0.103988 8.391367 4.139965 18 6 0 0.340291 9.823181 4.264324 19 6 0 1.629405 10.191019 4.202185 20 6 0 2.656473 9.360470 4.347690 21 6 0 3.044762 7.597287 6.287410 22 6 0 2.261829 6.935271 7.351260 23 6 0 0.958144 5.544121 8.847027 24 6 0 1.299515 6.773131 9.341381 25 6 0 0.947515 7.316333 10.666805 26 6 0 0.338448 6.517490 11.643122 27 6 0 0.004431 7.043541 12.880779 28 6 0 0.282829 8.386612 13.160070 29 6 0 0.896301 9.193163 12.195951 30 6 0 1.224913 8.657244 10.959766 31 6 0 -0.060397 8.936565 14.444101 32 1 0 4.301049 5.570776 0.434184 33 1 0 5.970547 8.826975 2.424560 34 1 0 0.817711 6.479366 4.673684 35 1 0 -0.478020 10.458599 4.597176 36 1 0 3.667891 8.390608 6.688351 37 1 0 0.377258 4.763397 9.315527 38 1 0 0.129779 5.472103 11.442473 39 1 0 -0.465977 6.422454 13.634648 40 1 0 1.110198 10.232258 12.419960 41 1 0 1.700076 9.271603 10.204290 42 1 0 5.298541 8.173768 4.816172 43 1 0 5.571023 6.420318 4.982514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112758 0.000000 3 F 5.953469 5.270521 0.000000 4 O 2.826563 4.942019 4.194711 0.000000 5 H 3.703207 5.099368 4.277200 0.977934 0.000000 6 N 7.603246 7.051531 3.896617 4.841598 4.147132 7 N 5.592803 6.024954 3.898275 2.770102 1.967947 8 N 5.644039 6.199918 2.868046 2.964835 2.542758 9 N 2.567434 5.642551 5.405686 4.190623 5.146633 10 N 9.355572 11.768578 12.385583 11.734427 12.703458 11 C 6.842608 6.551430 4.340675 4.042955 3.195921 12 C 6.909476 6.812960 2.884602 4.268629 3.796001 13 C 4.692512 6.144396 2.743052 2.420989 2.510331 14 C 3.351251 4.913491 2.964250 1.379832 1.912846 15 C 3.667888 3.697818 2.425958 2.479663 2.925499 16 C 3.524069 2.337960 3.592671 2.811662 3.146608 17 C 4.618400 1.340128 3.980826 4.138834 4.369256 18 C 5.544350 2.408805 3.569267 5.052489 5.324839 19 C 5.745516 3.563025 2.348516 4.834206 5.081103 20 C 5.089528 4.065813 1.350353 3.788113 4.036915 21 C 2.868366 4.858688 3.287807 2.400765 3.209202 22 C 1.744156 4.999246 4.711380 2.897269 3.853170 23 C 1.714746 5.954375 7.090685 4.492333 5.400894 24 C 2.544337 6.145749 6.715007 4.925364 5.887566 25 C 3.990143 7.181821 7.783821 6.380394 7.346501 26 C 4.704102 8.088079 9.118341 7.340027 8.292386 27 C 6.080046 9.176023 10.173195 8.675127 9.634572 28 C 6.766486 9.453925 10.071073 9.150080 10.118592 29 C 6.301429 8.702617 8.888061 8.409935 9.369522 30 C 4.984772 7.547470 7.664580 7.025165 7.983362 31 C 8.200487 10.720400 11.338249 10.581239 11.550126 32 H 7.355252 6.829667 5.304837 4.624440 3.686685 33 H 7.409136 7.283437 2.645070 4.952327 4.634895 34 H 2.936750 2.589537 4.465344 2.442848 2.777724 35 H 6.137794 2.691805 4.500752 6.010276 6.337979 36 H 3.746804 5.601662 3.115527 3.330551 4.068682 37 H 2.445987 6.533580 8.117849 5.261509 6.111751 38 H 4.425633 8.115879 9.442079 7.187675 8.107191 39 H 6.779940 9.955614 11.187291 9.467578 10.414203 40 H 7.129243 9.169688 9.041847 9.034081 9.976864 41 H 4.917896 7.101970 6.741474 6.579989 7.511053 42 H 5.279829 6.503944 2.253531 3.356070 3.545597 43 H 4.721276 6.969428 3.798881 2.592535 2.714133 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191233 6.624847 6.143112 0.000000 10 N 15.695937 14.237756 13.665488 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825357 15.431148 12 C 1.320421 2.198957 1.342420 7.192992 14.599596 13 C 3.609695 2.430551 1.454119 4.890614 12.329515 14 C 4.486901 2.878179 2.439436 3.775236 11.375942 15 C 4.932077 3.737520 3.277562 3.613913 11.001295 16 C 5.572760 4.240849 4.210739 4.032217 11.152865 17 C 6.167282 5.196804 5.145757 4.821206 11.389223 18 C 6.428427 5.860447 5.508008 5.077973 11.242648 19 C 5.632043 5.313754 4.699838 5.040479 11.474511 20 C 4.718760 4.221969 3.484204 4.549812 11.525548 21 C 5.785696 4.342549 3.762045 2.408834 9.953410 22 C 7.089234 5.399683 5.043876 1.299943 8.874827 23 C 9.190048 7.252025 7.174731 2.307193 7.768308 24 C 9.305657 7.567486 7.248438 1.377413 6.864475 25 C 10.635560 8.980052 8.574766 2.458903 5.389583 26 C 11.809486 10.034782 9.735391 3.740011 4.831800 27 C 13.046290 11.337759 10.970950 4.878483 3.509017 28 C 13.225431 11.689853 11.177900 5.072498 2.596077 29 C 12.197638 10.807795 10.191628 4.225051 3.510715 30 C 10.868236 9.433809 8.851379 2.839470 4.834405 31 C 14.588762 13.099159 12.550669 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584428 16.196235 33 H 2.150754 3.226493 2.129907 7.328666 14.507674 34 H 5.889633 4.234810 4.478539 4.133297 11.245727 35 H 7.476207 6.945021 6.585431 5.462183 10.934962 36 H 6.035502 4.889725 4.040666 2.560893 9.709127 37 H 10.047585 8.027835 8.066938 3.350035 7.731946 38 H 11.843721 9.940930 9.778387 4.093733 5.635768 39 H 13.956258 12.175579 11.874098 5.844505 3.486046 40 H 12.523185 11.289866 10.572952 4.860296 3.488926 41 H 10.092463 8.809198 8.125929 2.464093 5.654173 42 H 3.931477 3.305229 2.068794 4.940713 12.119316 43 H 4.148920 2.782553 2.084949 5.094634 12.401760 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065746 3.617664 1.516418 0.000000 15 C 4.669388 4.121847 2.677888 1.554084 0.000000 16 C 5.076659 5.054655 3.893786 2.587353 1.485037 17 C 5.804681 5.750648 4.986982 3.821155 2.457553 18 C 6.367297 5.878467 5.296792 4.361677 2.818459 19 C 5.790386 4.924660 4.472742 3.852774 2.412783 20 C 4.842359 3.857264 3.148131 2.661752 1.475209 21 C 5.490174 4.794192 2.596800 1.472554 1.574315 22 C 6.620575 6.175854 3.877934 2.617416 2.674257 23 C 8.505922 8.401519 6.079232 4.784841 4.870482 24 C 8.805469 8.377697 6.027453 4.829450 4.733792 25 C 10.207317 9.648560 7.302165 6.183551 5.979428 26 C 11.287300 10.867321 8.478183 7.327586 7.201201 27 C 12.581955 12.060347 9.681319 8.578753 8.381070 28 C 12.897490 12.167666 9.859682 8.845014 8.525971 29 C 11.973646 11.100834 8.876577 7.932152 7.531744 30 C 10.607214 9.795986 7.550127 6.561643 6.195916 31 C 14.298462 13.507453 11.221003 10.243213 9.889711 32 H 1.080210 3.134448 4.462126 4.884485 5.443170 33 H 3.150011 1.080287 2.876186 4.058920 4.419172 34 H 5.158959 5.481559 4.171696 2.768380 2.226661 35 H 7.438325 6.928337 6.317246 5.342628 3.791066 36 H 5.962897 4.893756 2.760787 2.185908 2.209894 37 H 9.275914 9.324066 7.023688 5.725014 5.841736 38 H 11.208069 10.977444 8.574708 7.378814 7.371399 39 H 13.433033 12.999586 10.596308 9.473762 9.322425 40 H 12.409229 11.385436 9.264926 8.416929 7.934601 41 H 9.933502 8.985739 6.839112 5.935705 5.484822 42 H 4.143983 2.665994 1.087397 2.175499 2.896547 43 H 3.893545 3.176326 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416989 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726961 4.044953 3.616468 2.649923 22 C 3.095917 4.133874 4.643437 4.573459 3.880562 23 C 4.720571 5.567120 6.300259 6.604454 6.139452 24 C 4.841467 5.576979 5.999951 6.180786 5.785551 25 C 6.105077 6.668348 6.902518 7.107749 6.857859 26 C 7.184243 7.737166 8.085434 8.398149 8.165726 27 C 8.393890 8.844681 9.059939 9.373641 9.231202 28 C 8.669938 9.021879 9.011178 9.236495 9.178269 29 C 7.809807 8.134467 7.976013 8.089095 8.044961 30 C 6.494072 6.916419 6.853532 6.941252 6.801723 31 C 10.038492 10.319858 10.226167 10.455903 10.464157 32 H 5.612720 6.269280 6.959923 6.533159 5.690513 33 H 5.522158 6.127715 6.006408 4.885292 3.868608 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300784 2.195728 1.088200 2.160754 3.330642 36 H 3.478942 4.381287 4.359024 3.684824 2.728056 37 H 5.538028 6.326396 7.149645 7.561297 7.141939 38 H 7.236532 7.864438 8.396547 8.771477 8.475820 39 H 9.260528 9.713417 10.000899 10.371309 10.228842 40 H 8.305070 8.541642 8.202103 8.234263 8.265139 41 H 5.936110 6.332326 6.118533 6.072527 5.934842 42 H 4.305814 5.242899 5.254459 4.231883 2.933983 43 H 4.676037 5.872257 6.281387 5.510304 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612735 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097027 4.721653 3.024833 2.507392 1.400824 27 C 7.281674 5.973538 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209429 4.268414 2.793506 29 C 6.486414 5.516681 4.953244 3.764001 2.421446 30 C 5.125063 4.130581 3.771785 2.484877 1.400292 31 C 8.829908 7.726985 6.623695 5.706799 4.231903 32 H 6.320226 7.339360 9.052715 9.475918 10.908698 33 H 4.999396 6.450233 8.783473 8.595302 9.769723 34 H 2.968773 3.076157 4.279159 4.701684 6.052674 35 H 4.842932 5.244578 6.654014 6.264965 6.981861 36 H 1.085542 2.129428 4.483871 3.906917 4.937874 37 H 4.931126 3.482383 1.080023 2.211393 2.944254 38 H 6.291916 4.839889 2.725383 2.734145 2.161374 39 H 8.227237 6.869124 5.071578 4.655328 3.406622 40 H 6.949373 6.155331 5.896406 4.634549 3.406264 41 H 4.466931 3.730120 4.035684 2.673466 2.145541 42 H 2.752524 4.145137 6.480886 6.199314 7.341425 43 H 3.077337 4.102060 6.081187 6.113098 7.381790 26 27 28 29 30 26 C 0.000000 27 C 1.385675 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386849 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926389 13.249441 13.639032 12.769227 11.391961 33 H 11.046996 12.169950 12.157106 11.016449 9.767271 34 H 6.986001 8.266567 8.714496 7.997211 6.665118 35 H 8.114451 8.972929 8.842804 7.825054 6.828427 36 H 6.256477 7.319952 7.303547 6.217673 4.927902 37 H 2.914798 4.248421 5.283666 5.309339 4.310926 38 H 1.084729 2.133976 3.386433 3.873186 3.402564 39 H 2.149955 1.084136 2.154960 3.406240 3.874066 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083495 42 H 8.599593 9.713027 9.737725 8.653324 7.387282 43 H 8.470712 9.682869 9.934975 9.031908 7.721401 31 32 33 34 35 31 C 0.000000 32 H 15.054186 0.000000 33 H 13.448184 4.165531 0.000000 34 H 10.112860 5.561703 6.092745 0.000000 35 H 9.972609 8.003800 6.997605 4.185578 0.000000 36 H 8.622635 6.889626 4.865445 3.979354 5.083127 37 H 6.626398 9.743010 9.761299 4.968426 7.445110 38 H 4.587857 11.772496 11.255776 6.877815 8.490739 39 H 2.672164 14.060659 13.148255 9.052622 9.897803 40 H 2.673248 13.250274 11.202938 8.612464 7.985588 41 H 4.602989 10.766437 8.885877 6.258016 6.131297 42 H 11.045228 5.193494 2.568673 4.792613 6.215872 43 H 11.294512 4.798110 3.534791 4.763700 7.283345 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605875 2.255529 0.000000 39 H 8.319467 4.703012 2.462463 0.000000 40 H 6.541010 6.331125 4.957396 4.298186 0.000000 41 H 4.124351 4.781597 4.293615 4.957498 2.485962 42 H 2.492206 7.489582 8.827398 10.679994 8.921725 43 H 3.227047 6.963877 8.499254 10.550108 9.473407 41 42 43 41 H 0.000000 42 H 6.571606 0.000000 43 H 7.097957 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256885 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7044828226 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000063 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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2874. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2412 1998. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2874. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2866 555. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001474 -0.000000302 -0.000000123 2 9 -0.000000585 -0.000001948 0.000000404 3 9 -0.000001635 0.000001373 -0.000000110 4 8 0.000001098 0.000000798 -0.000000219 5 1 0.000001165 0.000000968 -0.000000315 6 7 -0.000000214 0.000002235 -0.000000200 7 7 0.000000405 0.000001750 -0.000000256 8 7 0.000000139 0.000001955 -0.000000391 9 7 0.000000115 -0.000000112 0.000000066 10 7 -0.000000228 -0.000002193 0.000000494 11 6 0.000000114 0.000002354 -0.000000532 12 6 -0.000001148 0.000002890 -0.000000566 13 6 0.000000145 0.000002016 -0.000000317 14 6 0.000000175 0.000000748 -0.000000190 15 6 -0.000000600 0.000000587 0.000000089 16 6 -0.000000014 -0.000000694 0.000000164 17 6 -0.000000930 -0.000001243 0.000000296 18 6 -0.000001851 -0.000000843 0.000000327 19 6 -0.000001973 -0.000000427 0.000000365 20 6 -0.000001635 0.000000484 0.000000008 21 6 -0.000000037 0.000000765 -0.000000353 22 6 0.000000605 -0.000000111 -0.000000095 23 6 0.000001639 -0.000001065 0.000000182 24 6 0.000000773 -0.000000730 0.000000044 25 6 0.000000628 -0.000001135 0.000000055 26 6 0.000001225 -0.000001560 0.000000240 27 6 0.000001042 -0.000002096 0.000000101 28 6 0.000000191 -0.000001488 0.000000419 29 6 -0.000000399 -0.000001220 0.000000109 30 6 -0.000000200 -0.000000767 0.000000262 31 6 -0.000000011 -0.000002152 0.000000158 32 1 0.000000599 0.000001860 -0.000000298 33 1 -0.000001323 0.000002807 -0.000000361 34 1 0.000000457 -0.000000708 0.000000110 35 1 -0.000002225 -0.000001642 0.000000466 36 1 -0.000000586 0.000000950 -0.000000101 37 1 0.000002209 -0.000001342 -0.000000016 38 1 0.000001912 -0.000001611 0.000000101 39 1 0.000001552 -0.000002208 0.000000229 40 1 -0.000001143 -0.000001075 0.000000306 41 1 -0.000000785 -0.000000558 0.000000230 42 1 -0.000000652 0.000002218 -0.000000343 43 1 0.000000511 0.000002473 -0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002890 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 0.000000219 RMS 0.000000056 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= 1.05D-11 DEPred=-1.68D-11 R=-6.22D-01 Trust test=-6.22D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-3.68320817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60441047D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 0.00000 0.00000 0.00000 0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 -0.00000 0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 0.00000 0.00000 0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 2.45654 0.00000 0.00000 0.00000 0.00000 2.45654 R14 2.60293 0.00000 0.00000 0.00000 0.00000 2.60293 R15 2.18770 0.00000 0.00000 0.00000 0.00000 2.18770 R16 2.04130 -0.00000 0.00000 -0.00000 -0.00000 2.04130 R17 2.04145 -0.00000 0.00000 -0.00000 -0.00000 2.04145 R18 2.86561 0.00000 0.00000 0.00000 0.00000 2.86561 R19 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05488 R20 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 0.00000 0.00000 0.00000 2.93679 R22 2.78272 -0.00000 0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 -0.00000 0.00000 -0.00000 -0.00000 2.80631 R24 2.78774 -0.00000 0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 -0.00000 0.00000 -0.00000 -0.00000 2.97502 R26 2.54363 0.00000 0.00000 0.00000 0.00000 2.54363 R27 2.04636 -0.00000 0.00000 -0.00000 -0.00000 2.04636 R28 2.75239 0.00000 0.00000 0.00000 0.00000 2.75239 R29 2.53602 -0.00000 0.00000 -0.00000 -0.00000 2.53602 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 -0.00000 0.00000 -0.00000 -0.00000 2.51117 R32 2.79208 0.00000 0.00000 0.00000 0.00000 2.79208 R33 2.05138 -0.00000 0.00000 -0.00000 -0.00000 2.05138 R34 2.58512 -0.00000 0.00000 0.00000 0.00000 2.58512 R35 2.04095 -0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 -0.00000 0.00000 0.00000 0.00000 2.78741 R37 2.64717 0.00000 0.00000 0.00000 0.00000 2.64717 R38 2.64617 0.00000 0.00000 0.00000 0.00000 2.64617 R39 2.61855 -0.00000 0.00000 -0.00000 -0.00000 2.61854 R40 2.04984 -0.00000 0.00000 -0.00000 -0.00000 2.04984 R41 2.64518 0.00000 0.00000 0.00000 0.00000 2.64518 R42 2.04872 -0.00000 0.00000 0.00000 0.00000 2.04872 R43 2.64318 0.00000 0.00000 -0.00000 -0.00000 2.64318 R44 2.71818 -0.00000 0.00000 -0.00000 -0.00000 2.71818 R45 2.62076 -0.00000 0.00000 -0.00000 -0.00000 2.62076 R46 2.04898 0.00000 0.00000 0.00000 0.00000 2.04898 R47 2.04751 -0.00000 0.00000 -0.00000 -0.00000 2.04751 A1 1.55237 0.00000 0.00000 0.00000 0.00000 1.55237 A2 1.87124 -0.00000 0.00000 -0.00000 -0.00000 1.87124 A3 1.79422 0.00000 0.00000 0.00000 0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 0.00000 0.00000 0.00000 0.00000 1.91075 A6 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09585 A7 2.27656 0.00000 0.00000 -0.00000 -0.00000 2.27656 A8 1.95004 0.00000 0.00000 0.00000 0.00000 1.95004 A9 2.00036 0.00000 0.00000 0.00000 0.00000 2.00036 A10 2.15819 0.00000 0.00000 0.00000 0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 -0.00000 2.12463 A12 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 0.00000 0.00000 0.00000 0.00000 2.21583 A14 2.14172 0.00000 0.00000 0.00000 0.00000 2.14172 A15 1.92675 -0.00000 0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 0.00000 0.00000 -0.00000 -0.00000 1.88688 A17 1.90266 0.00000 0.00000 0.00000 0.00000 1.90267 A18 1.95982 0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87436 -0.00000 0.00000 -0.00000 -0.00000 1.87436 A20 1.91286 -0.00000 0.00000 -0.00000 -0.00000 1.91286 A21 1.97810 -0.00000 0.00000 0.00000 0.00000 1.97810 A22 2.01154 0.00000 0.00000 0.00000 0.00000 2.01154 A23 2.00005 0.00000 0.00000 0.00000 0.00000 2.00006 A24 2.11901 0.00000 0.00000 -0.00000 -0.00000 2.11901 A25 2.10540 0.00000 0.00000 -0.00000 -0.00000 2.10540 A26 2.03679 -0.00000 0.00000 -0.00000 -0.00000 2.03678 A27 2.14578 0.00000 0.00000 -0.00000 -0.00000 2.14577 A28 1.94370 0.00000 0.00000 0.00000 0.00000 1.94370 A29 2.07743 -0.00000 0.00000 -0.00000 -0.00000 2.07743 A30 2.10560 0.00000 0.00000 0.00000 0.00000 2.10561 A31 2.10121 -0.00000 0.00000 0.00000 0.00000 2.10121 A32 2.08434 0.00000 0.00000 0.00000 0.00000 2.08434 A33 2.09755 -0.00000 0.00000 -0.00000 -0.00000 2.09755 A34 2.11192 0.00000 0.00000 0.00000 0.00000 2.11192 A35 2.07472 -0.00000 0.00000 -0.00000 -0.00000 2.07472 A36 2.07919 -0.00000 0.00000 0.00000 0.00000 2.07919 A37 2.00572 -0.00000 0.00000 -0.00000 -0.00000 2.00572 A38 2.06932 0.00000 0.00000 -0.00000 -0.00000 2.06932 A39 2.18519 0.00000 0.00000 0.00000 0.00000 2.18519 A40 2.17251 0.00000 0.00000 0.00000 0.00000 2.17251 A41 2.06380 0.00000 0.00000 0.00000 0.00000 2.06380 A42 2.13735 0.00000 0.00000 -0.00000 -0.00000 2.13735 A43 2.07073 -0.00000 0.00000 -0.00000 -0.00000 2.07072 A44 2.18266 -0.00000 0.00000 -0.00000 -0.00000 2.18266 A45 2.03501 0.00000 0.00000 0.00000 0.00000 2.03501 A46 2.13563 -0.00000 0.00000 -0.00000 -0.00000 2.13563 A47 1.93790 0.00000 0.00000 0.00000 0.00000 1.93790 A48 1.94516 0.00000 0.00000 -0.00000 -0.00000 1.94516 A49 1.99339 -0.00000 0.00000 -0.00000 -0.00000 1.99339 A50 2.19265 0.00000 0.00000 -0.00000 -0.00000 2.19265 A51 2.09708 0.00000 0.00000 0.00000 0.00000 2.09708 A52 1.93290 -0.00000 0.00000 -0.00000 -0.00000 1.93290 A53 2.10192 0.00000 0.00000 -0.00000 -0.00000 2.10192 A54 2.24836 0.00000 0.00000 0.00000 0.00000 2.24836 A55 1.99598 0.00000 0.00000 -0.00000 -0.00000 1.99598 A56 2.07785 0.00000 0.00000 -0.00000 -0.00000 2.07785 A57 2.20933 -0.00000 0.00000 0.00000 0.00000 2.20933 A58 2.11767 -0.00000 0.00000 0.00000 0.00000 2.11767 A59 2.08675 0.00000 0.00000 0.00000 0.00000 2.08675 A60 2.07876 0.00000 0.00000 -0.00000 -0.00000 2.07876 A61 2.10694 0.00000 0.00000 0.00000 0.00000 2.10694 A62 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A63 2.07683 -0.00000 0.00000 -0.00000 -0.00000 2.07683 A64 2.08809 -0.00000 0.00000 0.00000 0.00000 2.08809 A65 2.10388 0.00000 0.00000 0.00000 0.00000 2.10388 A66 2.09121 0.00000 0.00000 -0.00000 -0.00000 2.09121 A67 2.09784 0.00000 0.00000 -0.00000 -0.00000 2.09784 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.09382 0.00000 0.00000 0.00000 0.00000 2.09382 A70 2.08921 -0.00000 0.00000 0.00000 0.00000 2.08921 A71 2.09062 -0.00000 0.00000 -0.00000 -0.00000 2.09062 A72 2.10335 0.00000 0.00000 -0.00000 -0.00000 2.10335 A73 2.10550 0.00000 0.00000 0.00000 0.00000 2.10550 A74 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A75 2.10170 -0.00000 0.00000 -0.00000 -0.00000 2.10170 A76 3.14104 0.00000 0.00000 0.00000 0.00000 3.14104 A77 3.14170 -0.00000 0.00000 -0.00000 -0.00000 3.14170 D1 0.01074 -0.00000 0.00000 -0.00000 -0.00000 0.01073 D2 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D3 -0.01208 0.00000 0.00000 0.00000 0.00000 -0.01207 D4 3.12481 0.00000 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1.19813 D23 2.27572 0.00000 0.00000 0.00001 0.00001 2.27573 D24 0.12575 0.00000 0.00000 0.00001 0.00001 0.12576 D25 -1.95253 -0.00000 0.00000 0.00001 0.00001 -1.95252 D26 -0.00618 0.00000 0.00000 0.00000 0.00000 -0.00618 D27 -3.13645 -0.00000 0.00000 -0.00000 -0.00000 -3.13645 D28 -0.00354 0.00000 0.00000 0.00000 0.00000 -0.00354 D29 -3.13754 0.00000 0.00000 0.00000 0.00000 -3.13754 D30 1.19229 0.00000 0.00000 0.00000 0.00000 1.19229 D31 -1.31899 0.00000 0.00000 -0.00000 -0.00000 -1.31899 D32 -2.62186 0.00000 0.00000 0.00000 0.00000 -2.62186 D33 -2.98396 -0.00000 0.00000 -0.00000 -0.00000 -2.98396 D34 0.78794 -0.00000 0.00000 -0.00000 -0.00000 0.78794 D35 -0.51493 0.00000 0.00000 0.00000 0.00000 -0.51493 D36 -0.87997 -0.00000 0.00000 -0.00000 -0.00000 -0.87998 D37 2.89193 -0.00000 0.00000 -0.00000 -0.00000 2.89193 D38 1.58906 0.00000 0.00000 0.00000 0.00000 1.58906 D39 -0.04480 0.00000 0.00000 0.00000 0.00000 -0.04480 D40 -2.56289 0.00000 0.00000 0.00001 0.00001 -2.56288 D41 2.45534 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0.00001 1.17457 D78 -1.97974 0.00000 0.00000 0.00001 0.00001 -1.97973 D79 -2.75468 -0.00000 0.00000 0.00001 0.00001 -2.75467 D80 0.37420 0.00000 0.00000 0.00001 0.00001 0.37421 D81 0.01156 -0.00000 0.00000 -0.00000 -0.00000 0.01156 D82 -3.13829 -0.00000 0.00000 -0.00000 -0.00000 -3.13829 D83 -3.12483 -0.00000 0.00000 -0.00001 -0.00001 -3.12483 D84 0.00850 -0.00000 0.00000 -0.00000 -0.00000 0.00850 D85 -3.00773 -0.00000 0.00000 -0.00005 -0.00005 -3.00778 D86 0.13457 -0.00000 0.00000 -0.00005 -0.00005 0.13453 D87 0.14247 -0.00000 0.00000 -0.00005 -0.00005 0.14242 D88 -2.99841 -0.00000 0.00000 -0.00005 -0.00005 -2.99846 D89 -3.13342 0.00000 0.00000 -0.00000 -0.00000 -3.13342 D90 0.01829 -0.00000 0.00000 -0.00001 -0.00001 0.01829 D91 0.00747 0.00000 0.00000 -0.00000 -0.00000 0.00747 D92 -3.12401 -0.00000 0.00000 -0.00001 -0.00001 -3.12401 D93 3.13493 -0.00000 0.00000 0.00000 0.00000 3.13493 D94 -0.00541 -0.00000 0.00000 0.00000 0.00000 -0.00541 D95 -0.00597 -0.00000 0.00000 0.00000 0.00000 -0.00597 D96 3.13687 0.00000 0.00000 0.00000 0.00000 3.13688 D97 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D98 -3.14053 -0.00000 0.00000 -0.00000 -0.00000 -3.14053 D99 3.12776 0.00000 0.00000 0.00001 0.00001 3.12777 D100 -0.00893 0.00000 0.00000 0.00000 0.00000 -0.00892 D101 -0.00136 -0.00000 0.00000 0.00000 0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 -0.00000 -0.00000 -3.14008 D103 3.13537 0.00000 0.00000 0.00000 0.00000 3.13538 D104 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00335 D105 0.00283 0.00000 0.00000 -0.00000 -0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D107 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D108 -0.00131 0.00000 0.00000 0.00000 0.00000 -0.00131 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.247138D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584629 5.330257 7.265212 2 9 0 -1.125414 7.963672 3.821208 3 9 0 3.877718 9.621051 3.833790 4 8 0 3.100383 5.639144 4.899512 5 1 0 3.273672 5.388920 3.970149 6 7 0 5.295559 7.402829 0.961021 7 7 0 4.412871 6.002097 2.487233 8 7 0 4.967167 7.072493 3.096493 9 7 0 2.037913 7.548861 8.475191 10 7 0 -0.336803 9.378611 15.477743 11 6 0 4.632027 6.248132 1.207808 12 6 0 5.484378 7.896140 2.171188 13 6 0 4.926705 7.188452 4.545416 14 6 0 3.519860 6.944320 5.056013 15 6 0 2.407640 8.020049 4.911258 16 6 0 1.048160 7.531985 4.566381 17 6 0 0.103985 8.391351 4.139978 18 6 0 0.340282 9.823167 4.264329 19 6 0 1.629394 10.191009 4.202186 20 6 0 2.656467 9.360465 4.347691 21 6 0 3.044772 7.597285 6.287412 22 6 0 2.261845 6.935266 7.351265 23 6 0 0.958173 5.544109 8.847038 24 6 0 1.299528 6.773127 9.341385 25 6 0 0.947519 7.316332 10.666805 26 6 0 0.338406 6.517504 11.643105 27 6 0 0.004382 7.043558 12.880759 28 6 0 0.282820 8.386619 13.160064 29 6 0 0.896337 9.193155 12.195962 30 6 0 1.224955 8.657232 10.959780 31 6 0 -0.060414 8.936575 14.444091 32 1 0 4.301024 5.570794 0.434178 33 1 0 5.970552 8.826979 2.424552 34 1 0 0.817717 6.479356 4.673704 35 1 0 -0.478032 10.458582 4.597179 36 1 0 3.667900 8.390608 6.688351 37 1 0 0.377299 4.763379 9.315541 38 1 0 0.129700 5.472127 11.442445 39 1 0 -0.466062 6.422483 13.634615 40 1 0 1.110263 10.232242 12.419980 41 1 0 1.700152 9.271581 10.204317 42 1 0 5.298541 8.173777 4.816165 43 1 0 5.571032 6.420328 4.982505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112765 0.000000 3 F 5.953471 5.270521 0.000000 4 O 2.826563 4.942017 4.194710 0.000000 5 H 3.703207 5.099362 4.277195 0.977934 0.000000 6 N 7.603248 7.051533 3.896612 4.841600 4.147133 7 N 5.592799 6.024937 3.898260 2.770099 1.967943 8 N 5.644038 6.199916 2.868040 2.964835 2.542758 9 N 2.567434 5.642540 5.405687 4.190625 5.146634 10 N 9.355573 11.768550 12.385580 11.734430 12.703459 11 C 6.842606 6.551417 4.340662 4.042953 3.195919 12 C 6.909478 6.812965 2.884601 4.268631 3.796003 13 C 4.692510 6.144395 2.743050 2.420989 2.510331 14 C 3.351250 4.913491 2.964250 1.379831 1.912845 15 C 3.667891 3.697818 2.425959 2.479665 2.925497 16 C 3.524073 2.337960 3.592671 2.811662 3.146605 17 C 4.618408 1.340128 3.980826 4.138833 4.369250 18 C 5.544360 2.408805 3.569267 5.052490 5.324834 19 C 5.745523 3.563024 2.348516 4.834205 5.081096 20 C 5.089533 4.065813 1.350353 3.788113 4.036911 21 C 2.868366 4.858688 3.287808 2.400765 3.209202 22 C 1.744156 4.999244 4.711381 2.897270 3.853171 23 C 1.714746 5.954375 7.090688 4.492334 5.400895 24 C 2.544337 6.145738 6.715008 4.925366 5.887567 25 C 3.990143 7.181803 7.783822 6.380396 7.346503 26 C 4.704102 8.088031 9.118340 7.340033 8.292391 27 C 6.080046 9.175975 10.173193 8.675132 9.634576 28 C 6.766487 9.453900 10.071072 9.150082 10.118593 29 C 6.301430 8.702620 8.888062 8.409934 9.369520 30 C 4.984773 7.547481 7.664582 7.025164 7.983360 31 C 8.200488 10.720373 11.338248 10.581242 11.550127 32 H 7.355248 6.829646 5.304821 4.624437 3.686682 33 H 7.409140 7.283452 2.645081 4.952330 4.634898 34 H 2.936750 2.589537 4.465345 2.442849 2.777724 35 H 6.137808 2.691804 4.500753 6.010278 6.337974 36 H 3.746803 5.601664 3.115531 3.330551 4.068681 37 H 2.445986 6.533584 8.117851 5.261508 6.111751 38 H 4.425633 8.115809 9.442078 7.187686 8.107200 39 H 6.779940 9.955549 11.187288 9.467586 10.414209 40 H 7.129244 9.169708 9.041848 9.034079 9.976861 41 H 4.917898 7.102008 6.741479 6.579985 7.511049 42 H 5.279827 6.503943 2.253531 3.356069 3.545597 43 H 4.721272 6.969427 3.798879 2.592535 2.714135 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191235 6.624843 6.143114 0.000000 10 N 15.695937 14.237753 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825354 15.431144 12 C 1.320421 2.198957 1.342420 7.192995 14.599599 13 C 3.609695 2.430552 1.454119 4.890618 12.329521 14 C 4.486903 2.878174 2.439436 3.775237 11.375943 15 C 4.932080 3.737510 3.277562 3.613908 11.001285 16 C 5.572764 4.240837 4.210739 4.032206 11.152846 17 C 6.167283 5.196787 5.145754 4.821197 11.389201 18 C 6.428425 5.860429 5.508004 5.077969 11.242630 19 C 5.632039 5.313736 4.699832 5.040476 11.474498 20 C 4.718758 4.221954 3.484200 4.549810 11.525539 21 C 5.785697 4.342543 3.762044 2.408835 9.953410 22 C 7.089235 5.399678 5.043876 1.299943 8.874827 23 C 9.190050 7.252021 7.174731 2.307193 7.768309 24 C 9.305659 7.567482 7.248439 1.377413 6.864475 25 C 10.635562 8.980049 8.574769 2.458903 5.389583 26 C 11.809491 10.034785 9.735401 3.740014 4.831800 27 C 13.046294 11.337760 10.970959 4.878485 3.509017 28 C 13.225432 11.689850 11.177903 5.072498 2.596077 29 C 12.197635 10.807788 10.191624 4.225049 3.510715 30 C 10.868234 9.433801 8.851375 2.839467 4.834405 31 C 14.588762 13.099156 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584422 16.196227 33 H 2.150754 3.226493 2.129907 7.328673 14.507681 34 H 5.889642 4.234803 4.478542 4.133282 11.245704 35 H 7.476204 6.945003 6.585427 5.462182 10.934942 36 H 6.035503 4.889720 4.040665 2.560896 9.709130 37 H 10.047586 8.027830 8.066936 3.350035 7.731950 38 H 11.843731 9.940938 9.778404 4.093739 5.635767 39 H 13.956265 12.175583 11.874111 5.844508 3.486047 40 H 12.523180 11.289855 10.572944 4.860292 3.488925 41 H 10.092458 8.809186 8.125918 2.464087 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119322 43 H 4.148919 2.782560 2.084950 5.094641 12.401773 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480038 2.539445 0.000000 14 C 4.065744 3.617667 1.516418 0.000000 15 C 4.669382 4.121852 2.677888 1.554085 0.000000 16 C 5.076652 5.054661 3.893786 2.587352 1.485036 17 C 5.804668 5.750653 4.986981 3.821154 2.457553 18 C 6.367281 5.878469 5.296792 4.361678 2.818460 19 C 5.790369 4.924660 4.472741 3.852774 2.412782 20 C 4.842346 3.857266 3.148129 2.661753 1.475208 21 C 5.490170 4.794194 2.596799 1.472554 1.574314 22 C 6.620572 6.175857 3.877934 2.617416 2.674255 23 C 8.505920 8.401522 6.079232 4.784841 4.870482 24 C 8.805466 8.377700 6.027456 4.829450 4.733788 25 C 10.207315 9.648564 7.302170 6.183552 5.979422 26 C 11.287301 10.867331 8.478199 7.327592 7.201190 27 C 12.581955 12.060356 9.681333 8.578758 8.381058 28 C 12.897486 12.167670 9.859688 8.845016 8.525962 29 C 11.973640 11.100832 8.876573 7.932150 7.531741 30 C 10.607207 9.795984 7.550121 6.561640 6.195915 31 C 14.298458 13.507456 11.221009 10.243214 9.889702 32 H 1.080210 3.134448 4.462126 4.884480 5.443161 33 H 3.150011 1.080287 2.876186 4.058926 4.419184 34 H 5.158959 5.481568 4.171697 2.768380 2.226661 35 H 7.438308 6.928339 6.317247 5.342631 3.791067 36 H 5.962893 4.893758 2.760787 2.185908 2.209894 37 H 9.275912 9.324068 7.023686 5.725013 5.841737 38 H 11.208074 10.977460 8.574733 7.378824 7.371385 39 H 13.433035 12.999599 10.596329 9.473769 9.322410 40 H 12.409221 11.385430 9.264915 8.416924 7.934601 41 H 9.933494 8.985732 6.839096 5.935698 5.484828 42 H 4.143982 2.665994 1.087397 2.175499 2.896547 43 H 3.893548 3.176324 1.093718 2.118319 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746066 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328853 0.000000 21 C 2.636792 3.726961 4.044956 3.616470 2.649925 22 C 3.095914 4.133873 4.643441 4.573461 3.880564 23 C 4.720569 5.567121 6.300265 6.604458 6.139455 24 C 4.841458 5.576971 5.999949 6.180784 5.785550 25 C 6.105064 6.668335 6.902510 7.107743 6.857856 26 C 7.184215 7.737130 8.085403 8.398128 8.165715 27 C 8.393862 8.844644 9.059907 9.373619 9.231190 28 C 8.669921 9.021860 9.011164 9.236485 9.178262 29 C 7.809804 8.134469 7.976021 8.089099 8.044962 30 C 6.494073 6.916427 6.853547 6.941261 6.801727 31 C 10.038474 10.319837 10.226150 10.455891 10.464149 32 H 5.612708 6.269261 6.959900 6.533137 5.690497 33 H 5.522172 6.127729 6.006422 4.885305 3.868621 34 H 1.082889 2.109502 3.402440 3.828513 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381290 4.359031 3.684829 2.728060 37 H 5.538028 6.326400 7.149655 7.561303 7.141943 38 H 7.236494 7.864385 8.396501 8.771446 8.475805 39 H 9.260492 9.713368 10.000854 10.371279 10.228826 40 H 8.305075 8.541658 8.202125 8.234278 8.265144 41 H 5.936127 6.332359 6.118574 6.072555 5.934855 42 H 4.305813 5.242898 5.254459 4.231883 2.933982 43 H 4.676036 5.872256 6.281387 5.510303 4.188327 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888588 2.423265 0.000000 24 C 3.612736 2.216511 1.367987 0.000000 25 C 4.863794 3.586847 2.540166 1.475033 0.000000 26 C 6.097032 4.721656 3.024831 2.507392 1.400824 27 C 7.281677 5.973539 4.407831 3.778585 2.421881 28 C 7.448811 6.305959 5.209430 4.268415 2.793507 29 C 6.486412 5.516680 4.953246 3.764001 2.421446 30 C 5.125060 4.130579 3.771788 2.484877 1.400292 31 C 8.829909 7.726985 6.623696 5.706799 4.231903 32 H 6.320220 7.339355 9.052711 9.475912 10.908692 33 H 4.999402 6.450239 8.783479 8.595309 9.769731 34 H 2.968769 3.076149 4.279151 4.701669 6.052656 35 H 4.842938 5.244584 6.654024 6.264965 6.981854 36 H 1.085542 2.129428 4.483871 3.906919 4.937877 37 H 4.931126 3.482383 1.080023 2.211394 2.944255 38 H 6.291924 4.839894 2.725378 2.734146 2.161375 39 H 8.227242 6.869127 5.071575 4.655328 3.406622 40 H 6.949369 6.155328 5.896409 4.634549 3.406265 41 H 4.466925 3.730117 4.035689 2.673466 2.145541 42 H 2.752523 4.145137 6.480886 6.199317 7.341429 43 H 3.077336 4.102061 6.081187 6.113104 7.381799 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926385 13.249436 13.639025 12.769219 11.391953 33 H 11.047011 12.169964 12.157114 11.016450 9.767272 34 H 6.985968 8.266535 8.714475 7.997203 6.665114 35 H 8.114415 8.972893 8.842789 7.825068 6.828449 36 H 6.256487 7.319960 7.303550 6.217669 4.927897 37 H 2.914794 4.248419 5.283669 5.309344 4.310932 38 H 1.084729 2.133975 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406241 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599609 9.713042 9.737731 8.653319 7.387275 43 H 8.470738 9.682893 9.934986 9.031904 7.721394 31 32 33 34 35 31 C 0.000000 32 H 15.054178 0.000000 33 H 13.448191 4.165531 0.000000 34 H 10.112839 5.561698 6.092759 0.000000 35 H 9.972591 8.003776 6.997618 4.185578 0.000000 36 H 8.622638 6.889621 4.865450 3.979351 5.083136 37 H 6.626400 9.743005 9.761304 4.968421 7.445124 38 H 4.587856 11.772494 11.255797 6.877771 8.490685 39 H 2.672164 14.060655 13.148273 9.052583 9.897751 40 H 2.673249 13.250265 11.202935 8.612464 7.985620 41 H 4.602988 10.766428 8.885872 6.258026 6.131350 42 H 11.045234 5.193493 2.568674 4.792613 6.215873 43 H 11.294524 4.798115 3.534785 4.763700 7.283347 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605891 2.255515 0.000000 39 H 8.319479 4.703008 2.462462 0.000000 40 H 6.541001 6.331133 4.957396 4.298186 0.000000 41 H 4.124337 4.781605 4.293615 4.957497 2.485961 42 H 2.492205 7.489581 8.827424 10.680015 8.921713 43 H 3.227046 6.963874 8.499294 10.550142 9.473394 41 42 43 41 H 0.000000 42 H 6.571587 0.000000 43 H 7.097934 1.782274 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049195708 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000050 -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= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 228. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2932 958. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2517 1390. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 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 0.000001626 -0.000000502 -0.000000124 2 9 -0.000000643 -0.000002014 0.000000403 3 9 -0.000001742 0.000001361 -0.000000051 4 8 0.000001076 0.000000784 -0.000000224 5 1 0.000001121 0.000000927 -0.000000272 6 7 -0.000000819 0.000002643 -0.000000408 7 7 0.000000608 0.000001802 -0.000000413 8 7 -0.000000152 0.000002332 -0.000000308 9 7 0.000000203 -0.000000291 0.000000139 10 7 -0.000000214 -0.000002261 0.000000468 11 6 0.000000347 0.000001902 -0.000000420 12 6 -0.000000529 0.000002348 -0.000000264 13 6 -0.000000132 0.000002005 -0.000000348 14 6 0.000000248 0.000001218 -0.000000284 15 6 -0.000000518 0.000000079 -0.000000044 16 6 -0.000000336 -0.000000502 0.000000107 17 6 -0.000000737 -0.000001238 0.000000311 18 6 -0.000001793 -0.000001095 0.000000390 19 6 -0.000002087 -0.000000088 0.000000195 20 6 -0.000001425 0.000000539 0.000000099 21 6 -0.000000110 0.000000545 -0.000000062 22 6 0.000000389 0.000000077 -0.000000061 23 6 0.000001545 -0.000000759 -0.000000067 24 6 0.000000907 -0.000000693 0.000000106 25 6 0.000000643 -0.000001054 0.000000084 26 6 0.000001335 -0.000001471 0.000000078 27 6 0.000001113 -0.000001590 0.000000347 28 6 0.000000163 -0.000001739 0.000000311 29 6 -0.000000592 -0.000001283 0.000000406 30 6 -0.000000333 -0.000001027 0.000000186 31 6 0.000000037 -0.000002090 0.000000062 32 1 0.000000613 0.000001877 -0.000000396 33 1 -0.000001372 0.000002862 -0.000000350 34 1 0.000000496 -0.000000745 0.000000062 35 1 -0.000002192 -0.000001604 0.000000522 36 1 -0.000000528 0.000001084 -0.000000090 37 1 0.000002143 -0.000001391 0.000000020 38 1 0.000001991 -0.000001737 0.000000106 39 1 0.000001626 -0.000002230 0.000000203 40 1 -0.000001171 -0.000001110 0.000000266 41 1 -0.000000767 -0.000000505 0.000000128 42 1 -0.000000634 0.000002247 -0.000000316 43 1 0.000000596 0.000002388 -0.000000498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002862 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 0.000000261 RMS 0.000000060 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= -1.82D-12 DEPred=-1.25D-11 R= 1.46D-01 Trust test= 1.46D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-8.39708369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27583 0.72417 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 0.00000 0.00000 -0.00000 0.00000 3.29598 R2 3.24040 0.00000 -0.00000 0.00000 0.00000 3.24040 R3 2.53248 0.00000 0.00000 0.00000 0.00000 2.53248 R4 2.55180 -0.00000 -0.00000 -0.00000 -0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60750 0.00000 0.00000 -0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 0.00000 0.00000 -0.00000 0.00000 2.55231 R10 2.49665 0.00000 -0.00000 0.00000 -0.00000 2.49665 R11 2.53681 -0.00000 -0.00000 0.00000 -0.00000 2.53681 R12 2.74789 -0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 2.45654 0.00000 -0.00000 0.00000 0.00000 2.45654 R14 2.60293 -0.00000 -0.00000 -0.00000 -0.00000 2.60293 R15 2.18770 0.00000 -0.00000 0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 -0.00000 0.00000 2.04130 R17 2.04145 -0.00000 0.00000 -0.00000 0.00000 2.04145 R18 2.86561 -0.00000 -0.00000 0.00000 -0.00000 2.86561 R19 2.05488 -0.00000 0.00000 -0.00000 0.00000 2.05488 R20 2.06683 0.00000 0.00000 -0.00000 0.00000 2.06683 R21 2.93679 -0.00000 -0.00000 0.00000 -0.00000 2.93679 R22 2.78272 0.00000 0.00000 -0.00000 0.00000 2.78272 R23 2.80631 -0.00000 0.00000 -0.00000 0.00000 2.80631 R24 2.78774 0.00000 0.00000 -0.00000 0.00000 2.78774 R25 2.97502 -0.00000 0.00000 -0.00000 0.00000 2.97502 R26 2.54363 -0.00000 -0.00000 0.00000 -0.00000 2.54363 R27 2.04636 -0.00000 0.00000 -0.00000 0.00000 2.04636 R28 2.75239 0.00000 -0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 -0.00000 0.00000 0.00000 0.00000 2.53602 R30 2.05640 0.00000 0.00000 0.00000 0.00000 2.05640 R31 2.51117 0.00000 0.00000 -0.00000 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-0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 0.00000 0.00000 -0.00000 0.00000 3.14121 D111 -3.13943 0.00000 -0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 -0.00000 0.00000 0.00089 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 0.000020 0.000004 NO Predicted change in Energy=-3.428910D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584612 5.330262 7.265206 2 9 0 -1.125411 7.963690 3.821201 3 9 0 3.877728 9.621050 3.833798 4 8 0 3.100376 5.639144 4.899510 5 1 0 3.273665 5.388919 3.970148 6 7 0 5.295562 7.402825 0.961024 7 7 0 4.412873 6.002090 2.487233 8 7 0 4.967167 7.072487 3.096495 9 7 0 2.037912 7.548859 8.475190 10 7 0 -0.336798 9.378606 15.477746 11 6 0 4.632030 6.248127 1.207809 12 6 0 5.484381 7.896134 2.171191 13 6 0 4.926704 7.188444 4.545418 14 6 0 3.519857 6.944317 5.056013 15 6 0 2.407641 8.020050 4.911256 16 6 0 1.048160 7.531992 4.566376 17 6 0 0.103989 8.391363 4.139974 18 6 0 0.340292 9.823177 4.264330 19 6 0 1.629406 10.191016 4.202190 20 6 0 2.656475 9.360467 4.347694 21 6 0 3.044769 7.597283 6.287411 22 6 0 2.261838 6.935267 7.351263 23 6 0 0.958157 5.544114 8.847033 24 6 0 1.299522 6.773128 9.341383 25 6 0 0.947517 7.316332 10.666805 26 6 0 0.338439 6.517493 11.643118 27 6 0 0.004417 7.043547 12.880773 28 6 0 0.282821 8.386617 13.160065 29 6 0 0.896305 9.193163 12.195950 30 6 0 1.224921 8.657241 10.959767 31 6 0 -0.060410 8.936572 14.444093 32 1 0 4.301028 5.570790 0.434178 33 1 0 5.970553 8.826973 2.424557 34 1 0 0.817714 6.479364 4.673694 35 1 0 -0.478019 10.458595 4.597182 36 1 0 3.667899 8.390604 6.688352 37 1 0 0.377275 4.763389 9.315533 38 1 0 0.129763 5.472108 11.442468 39 1 0 -0.465999 6.422463 13.634639 40 1 0 1.110205 10.232257 12.419960 41 1 0 1.700092 9.271598 10.204295 42 1 0 5.298544 8.173766 4.816169 43 1 0 5.571027 6.420316 4.982507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112762 0.000000 3 F 5.953470 5.270522 0.000000 4 O 2.826564 4.942018 4.194710 0.000000 5 H 3.703207 5.099363 4.277197 0.977934 0.000000 6 N 7.603247 7.051530 3.896614 4.841600 4.147133 7 N 5.592802 6.024942 3.898267 2.770101 1.967945 8 N 5.644039 6.199915 2.868042 2.964835 2.542759 9 N 2.567434 5.642545 5.405684 4.190624 5.146633 10 N 9.355572 11.768557 12.385578 11.734429 12.703459 11 C 6.842608 6.551420 4.340668 4.042954 3.195921 12 C 6.909477 6.812961 2.884602 4.268631 3.796003 13 C 4.692511 6.144395 2.743050 2.420989 2.510331 14 C 3.351251 4.913491 2.964250 1.379832 1.912845 15 C 3.667889 3.697818 2.425958 2.479664 2.925497 16 C 3.524071 2.337960 3.592672 2.811662 3.146605 17 C 4.618405 1.340128 3.980827 4.138833 4.369251 18 C 5.544355 2.408805 3.569267 5.052490 5.324835 19 C 5.745520 3.563025 2.348516 4.834206 5.081099 20 C 5.089531 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858688 3.287807 2.400765 3.209202 22 C 1.744156 4.999245 4.711379 2.897270 3.853170 23 C 1.714746 5.954375 7.090686 4.492334 5.400895 24 C 2.544337 6.145742 6.715006 4.925366 5.887567 25 C 3.990143 7.181810 7.783819 6.380396 7.346502 26 C 4.704102 8.088061 9.118339 7.340030 8.292388 27 C 6.080046 9.176002 10.173192 8.675129 9.634574 28 C 6.766486 9.453908 10.071070 9.150082 10.118593 29 C 6.301429 8.702606 8.888058 8.409936 9.369522 30 C 4.984772 7.547463 7.664578 7.025166 7.983361 31 C 8.200487 10.720381 11.338245 10.581241 11.550126 32 H 7.355251 6.829652 5.304828 4.624439 3.686684 33 H 7.409139 7.283445 2.645077 4.952329 4.634897 34 H 2.936750 2.589537 4.465345 2.442848 2.777723 35 H 6.137801 2.691805 4.500753 6.010277 6.337975 36 H 3.746803 5.601663 3.115527 3.330551 4.068681 37 H 2.445987 6.533581 8.117849 5.261510 6.111751 38 H 4.425633 8.115858 9.442077 7.187680 8.107195 39 H 6.779940 9.955590 11.187288 9.467581 10.414206 40 H 7.129243 9.169680 9.041843 9.034082 9.976863 41 H 4.917896 7.101969 6.741472 6.579989 7.511052 42 H 5.279828 6.503944 2.253531 3.356069 3.545598 43 H 4.721274 6.969427 3.798880 2.592535 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624844 6.143113 0.000000 10 N 15.695936 14.237755 13.665490 7.617284 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431146 12 C 1.320421 2.198957 1.342420 7.192993 14.599598 13 C 3.609695 2.430551 1.454119 4.890617 12.329520 14 C 4.486902 2.878176 2.439436 3.775236 11.375943 15 C 4.932077 3.737513 3.277561 3.613910 11.001288 16 C 5.572761 4.240840 4.210738 4.032211 11.152852 17 C 6.167281 5.196792 5.145754 4.821200 11.389207 18 C 6.428424 5.860434 5.508004 5.077970 11.242633 19 C 5.632039 5.313742 4.699833 5.040476 11.474500 20 C 4.718758 4.221959 3.484201 4.549810 11.525541 21 C 5.785697 4.342545 3.762044 2.408835 9.953410 22 C 7.089234 5.399681 5.043876 1.299943 8.874827 23 C 9.190050 7.252024 7.174731 2.307193 7.768307 24 C 9.305658 7.567484 7.248439 1.377413 6.864475 25 C 10.635561 8.980050 8.574768 2.458903 5.389582 26 C 11.809488 10.034783 9.735395 3.740012 4.831800 27 C 13.046291 11.337759 10.970954 4.878483 3.509017 28 C 13.225431 11.689852 11.177902 5.072498 2.596077 29 C 12.197637 10.807792 10.191628 4.225051 3.510715 30 C 10.868235 9.433806 8.851379 2.839469 4.834405 31 C 14.588761 13.099158 12.550671 6.477384 1.157680 32 H 2.150120 2.100849 3.128381 8.584424 16.196230 33 H 2.150754 3.226493 2.129907 7.328670 14.507678 34 H 5.889637 4.234804 4.478540 4.133289 11.245712 35 H 7.476203 6.945008 6.585427 5.462181 10.934944 36 H 6.035502 4.889722 4.040665 2.560895 9.709129 37 H 10.047586 8.027833 8.066938 3.350035 7.731947 38 H 11.843725 9.940932 9.778393 4.093735 5.635768 39 H 13.956261 12.175580 11.874103 5.844506 3.486047 40 H 12.523183 11.289861 10.572951 4.860295 3.488925 41 H 10.092461 8.809193 8.125927 2.464092 5.654173 42 H 3.931476 3.305228 2.068794 4.940715 12.119321 43 H 4.148919 2.782557 2.084950 5.094639 12.401771 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065745 3.617665 1.516418 0.000000 15 C 4.669383 4.121849 2.677888 1.554084 0.000000 16 C 5.076653 5.054657 3.893786 2.587352 1.485036 17 C 5.804671 5.750649 4.986981 3.821154 2.457553 18 C 6.367285 5.878467 5.296792 4.361677 2.818460 19 C 5.790375 4.924659 4.472742 3.852774 2.412782 20 C 4.842350 3.857264 3.148130 2.661752 1.475209 21 C 5.490171 4.794193 2.596800 1.472554 1.574314 22 C 6.620574 6.175855 3.877934 2.617416 2.674256 23 C 8.505922 8.401521 6.079233 4.784841 4.870482 24 C 8.805467 8.377699 6.027455 4.829450 4.733789 25 C 10.207316 9.648562 7.302168 6.183552 5.979424 26 C 11.287300 10.867325 8.478189 7.327588 7.201196 27 C 12.581955 12.060350 9.681325 8.578755 8.381065 28 C 12.897487 12.167668 9.859686 8.845015 8.525965 29 C 11.973643 11.100834 8.876579 7.932152 7.531739 30 C 10.607210 9.795986 7.550128 6.561643 6.195912 31 C 14.298459 13.507455 11.221008 10.243214 9.889705 32 H 1.080210 3.134448 4.462126 4.884482 5.443163 33 H 3.150011 1.080287 2.876186 4.058924 4.419178 34 H 5.158957 5.481564 4.171696 2.768380 2.226661 35 H 7.438313 6.928337 6.317246 5.342629 3.791066 36 H 5.962894 4.893756 2.760787 2.185908 2.209893 37 H 9.275914 9.324068 7.023688 5.725014 5.841736 38 H 11.208071 10.977450 8.574716 7.378817 7.371395 39 H 13.433034 12.999591 10.596316 9.473764 9.322419 40 H 12.409225 11.385435 9.264927 8.416928 7.934597 41 H 9.933498 8.985738 6.839111 5.935704 5.484820 42 H 4.143983 2.665994 1.087397 2.175499 2.896548 43 H 3.893547 3.176325 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363419 1.328854 0.000000 21 C 2.636793 3.726961 4.044954 3.616469 2.649924 22 C 3.095916 4.133873 4.643438 4.573460 3.880563 23 C 4.720570 5.567121 6.300262 6.604455 6.139453 24 C 4.841462 5.576975 5.999949 6.180784 5.785549 25 C 6.105069 6.668340 6.902512 7.107744 6.857856 26 C 7.184232 7.737152 8.085422 8.398141 8.165721 27 C 8.393878 8.844665 9.059925 9.373631 9.231196 28 C 8.669927 9.021866 9.011166 9.236486 9.178263 29 C 7.809799 8.134458 7.976005 8.089089 8.044956 30 C 6.494066 6.916413 6.853528 6.941248 6.801720 31 C 10.038480 10.319843 10.226153 10.455893 10.464150 32 H 5.612711 6.269266 6.959907 6.533144 5.690502 33 H 5.522166 6.127722 6.006415 4.885299 3.868615 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381288 4.359027 3.684826 2.728057 37 H 5.538028 6.326397 7.149649 7.561299 7.141941 38 H 7.236520 7.864422 8.396534 8.771468 8.475815 39 H 9.260515 9.713399 10.000882 10.371297 10.228835 40 H 8.305063 8.541635 8.202097 8.234258 8.265134 41 H 5.936108 6.332325 6.118535 6.072527 5.934841 42 H 4.305814 5.242899 5.254459 4.231884 2.933984 43 H 4.676036 5.872256 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586846 2.540165 1.475032 0.000000 26 C 6.097029 4.721654 3.024832 2.507392 1.400824 27 C 7.281675 5.973538 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209429 4.268414 2.793506 29 C 6.486414 5.516681 4.953244 3.764001 2.421446 30 C 5.125063 4.130581 3.771786 2.484877 1.400292 31 C 8.829909 7.726985 6.623695 5.706799 4.231903 32 H 6.320222 7.339357 9.052714 9.475915 10.908694 33 H 4.999399 6.450236 8.783476 8.595306 9.769727 34 H 2.968771 3.076153 4.279155 4.701676 6.052664 35 H 4.842935 5.244581 6.654018 6.264963 6.981854 36 H 1.085542 2.129428 4.483872 3.906918 4.937876 37 H 4.931126 3.482383 1.080023 2.211393 2.944254 38 H 6.291918 4.839890 2.725382 2.734145 2.161374 39 H 8.227238 6.869125 5.071577 4.655328 3.406622 40 H 6.949372 6.155330 5.896406 4.634549 3.406264 41 H 4.466929 3.730119 4.035686 2.673466 2.145541 42 H 2.752524 4.145137 6.480886 6.199316 7.341428 43 H 3.077337 4.102061 6.081189 6.113103 7.381797 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414816 2.789965 2.408755 1.386848 0.000000 31 C 3.722430 2.455955 1.438397 2.456682 3.724329 32 H 11.926387 13.249439 13.639028 12.769222 11.391956 33 H 11.047002 12.169956 12.157111 11.016452 9.767274 34 H 6.985988 8.266553 8.714483 7.997201 6.665110 35 H 8.114438 8.972914 8.842791 7.825047 6.828424 36 H 6.256480 7.319955 7.303550 6.217674 4.927902 37 H 2.914797 4.248421 5.283666 5.309340 4.310928 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874066 40 H 3.872799 3.406317 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599599 9.713033 9.737730 8.653326 7.387283 43 H 8.470723 9.682880 9.934984 9.031914 7.721406 31 32 33 34 35 31 C 0.000000 32 H 15.054181 0.000000 33 H 13.448188 4.165531 0.000000 34 H 10.112847 5.561698 6.092753 0.000000 35 H 9.972593 8.003783 6.997612 4.185578 0.000000 36 H 8.622638 6.889623 4.865448 3.979352 5.083131 37 H 6.626398 9.743009 9.761302 4.968423 7.445116 38 H 4.587857 11.772495 11.255783 6.877800 8.490724 39 H 2.672164 14.060657 13.148262 9.052607 9.897784 40 H 2.673248 13.250268 11.202940 8.612455 7.985583 41 H 4.602988 10.766431 8.885878 6.258011 6.131300 42 H 11.045233 5.193493 2.568673 4.792613 6.215873 43 H 11.294522 4.798113 3.534788 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605879 2.255526 0.000000 39 H 8.319471 4.703011 2.462462 0.000000 40 H 6.541009 6.331127 4.957396 4.298186 0.000000 41 H 4.124350 4.781599 4.293615 4.957498 2.485962 42 H 2.492206 7.489582 8.827406 10.680001 8.921726 43 H 3.227048 6.963877 8.499267 10.550122 9.473411 41 42 43 41 H 0.000000 42 H 6.571604 0.000000 43 H 7.097958 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256890 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7048427410 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= -0.000031 0.000023 -0.000015 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2131. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2296 1571. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2131. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1794 1303. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001575 -0.000000382 -0.000000033 2 9 -0.000000530 -0.000001956 0.000000429 3 9 -0.000001669 0.000001371 -0.000000105 4 8 0.000001072 0.000000752 -0.000000252 5 1 0.000001144 0.000000984 -0.000000241 6 7 -0.000000518 0.000002487 -0.000000333 7 7 0.000000491 0.000001781 -0.000000361 8 7 -0.000000034 0.000002046 -0.000000378 9 7 0.000000251 -0.000000098 -0.000000077 10 7 -0.000000193 -0.000002259 0.000000407 11 6 0.000000239 0.000002115 -0.000000349 12 6 -0.000000807 0.000002643 -0.000000468 13 6 0.000000054 0.000002035 -0.000000380 14 6 0.000000169 0.000000819 -0.000000162 15 6 -0.000000480 0.000000477 0.000000095 16 6 -0.000000182 -0.000000641 0.000000121 17 6 -0.000000996 -0.000001226 0.000000252 18 6 -0.000001802 -0.000000917 0.000000370 19 6 -0.000002055 -0.000000289 0.000000285 20 6 -0.000001570 0.000000524 0.000000056 21 6 -0.000000065 0.000000667 -0.000000168 22 6 0.000000458 0.000000026 -0.000000054 23 6 0.000001543 -0.000001054 -0.000000031 24 6 0.000000858 -0.000000794 -0.000000012 25 6 0.000000607 -0.000001092 0.000000142 26 6 0.000001194 -0.000001605 0.000000242 27 6 0.000001046 -0.000001914 0.000000164 28 6 0.000000193 -0.000001614 0.000000349 29 6 -0.000000448 -0.000001220 0.000000237 30 6 -0.000000204 -0.000000769 0.000000221 31 6 -0.000000053 -0.000002041 0.000000297 32 1 0.000000593 0.000001857 -0.000000364 33 1 -0.000001318 0.000002862 -0.000000342 34 1 0.000000473 -0.000000757 0.000000086 35 1 -0.000002196 -0.000001649 0.000000471 36 1 -0.000000571 0.000000989 -0.000000110 37 1 0.000002198 -0.000001347 0.000000008 38 1 0.000001939 -0.000001647 0.000000083 39 1 0.000001558 -0.000002213 0.000000216 40 1 -0.000001127 -0.000001092 0.000000300 41 1 -0.000000738 -0.000000550 0.000000169 42 1 -0.000000636 0.000002258 -0.000000315 43 1 0.000000539 0.000002433 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002862 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 0.000000108 RMS 0.000000029 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= 1.82D-12 DEPred=-3.43D-11 R=-5.30D-02 Trust test=-5.30D-02 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.08316761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76329 0.23671 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 3.29598 -0.00000 -0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 -0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 -0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 0.00000 0.00000 0.00000 1.84803 R6 2.60750 -0.00000 -0.00000 -0.00000 -0.00000 2.60750 R7 2.55952 0.00000 -0.00000 -0.00000 -0.00000 2.55952 R8 2.49523 -0.00000 -0.00000 -0.00000 -0.00000 2.49523 R9 2.55231 -0.00000 -0.00000 0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 0.00000 -0.00000 0.00000 2.49665 R11 2.53681 0.00000 0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 0.00000 0.00000 0.00000 2.74789 R13 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D109 0.00089 -0.00000 -0.00000 0.00000 -0.00000 0.00089 D110 3.14121 -0.00000 -0.00000 -0.00000 -0.00000 3.14121 D111 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D112 0.00089 0.00000 -0.00000 0.00000 -0.00000 0.00089 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=-2.739837D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584618 5.330260 7.265208 2 9 0 -1.125411 7.963686 3.821204 3 9 0 3.877726 9.621050 3.833796 4 8 0 3.100378 5.639144 4.899510 5 1 0 3.273666 5.388919 3.970148 6 7 0 5.295560 7.402827 0.961023 7 7 0 4.412870 6.002093 2.487233 8 7 0 4.967167 7.072488 3.096494 9 7 0 2.037912 7.548859 8.475190 10 7 0 -0.336801 9.378608 15.477744 11 6 0 4.632027 6.248129 1.207808 12 6 0 5.484381 7.896135 2.171190 13 6 0 4.926705 7.188445 4.545417 14 6 0 3.519858 6.944317 5.056013 15 6 0 2.407642 8.020049 4.911257 16 6 0 1.048160 7.531990 4.566378 17 6 0 0.103988 8.391360 4.139976 18 6 0 0.340290 9.823175 4.264331 19 6 0 1.629404 10.191014 4.202190 20 6 0 2.656473 9.360467 4.347694 21 6 0 3.044770 7.597283 6.287412 22 6 0 2.261840 6.935266 7.351264 23 6 0 0.958162 5.544112 8.847034 24 6 0 1.299525 6.773128 9.341384 25 6 0 0.947518 7.316332 10.666805 26 6 0 0.338432 6.517496 11.643115 27 6 0 0.004409 7.043550 12.880770 28 6 0 0.282820 8.386618 13.160064 29 6 0 0.896311 9.193161 12.195952 30 6 0 1.224929 8.657239 10.959770 31 6 0 -0.060412 8.936573 14.444091 32 1 0 4.301024 5.570793 0.434177 33 1 0 5.970554 8.826973 2.424556 34 1 0 0.817715 6.479362 4.673697 35 1 0 -0.478022 10.458592 4.597183 36 1 0 3.667900 8.390604 6.688352 37 1 0 0.377282 4.763385 9.315536 38 1 0 0.129750 5.472112 11.442463 39 1 0 -0.466014 6.422468 13.634633 40 1 0 1.110217 10.232254 12.419963 41 1 0 1.700105 9.271594 10.204299 42 1 0 5.298544 8.173768 4.816168 43 1 0 5.571028 6.420318 4.982506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112764 0.000000 3 F 5.953470 5.270522 0.000000 4 O 2.826563 4.942017 4.194710 0.000000 5 H 3.703207 5.099362 4.277196 0.977934 0.000000 6 N 7.603247 7.051530 3.896613 4.841600 4.147133 7 N 5.592801 6.024939 3.898264 2.770100 1.967945 8 N 5.644039 6.199915 2.868041 2.964835 2.542759 9 N 2.567434 5.642543 5.405685 4.190625 5.146633 10 N 9.355572 11.768553 12.385579 11.734429 12.703459 11 C 6.842607 6.551418 4.340665 4.042954 3.195920 12 C 6.909478 6.812963 2.884602 4.268631 3.796003 13 C 4.692511 6.144395 2.743050 2.420989 2.510331 14 C 3.351250 4.913491 2.964250 1.379832 1.912845 15 C 3.667890 3.697818 2.425959 2.479664 2.925497 16 C 3.524073 2.337960 3.592672 2.811662 3.146604 17 C 4.618406 1.340128 3.980826 4.138833 4.369250 18 C 5.544357 2.408805 3.569267 5.052490 5.324834 19 C 5.745521 3.563024 2.348516 4.834205 5.081098 20 C 5.089531 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858688 3.287807 2.400765 3.209202 22 C 1.744156 4.999244 4.711380 2.897270 3.853170 23 C 1.714746 5.954375 7.090686 4.492334 5.400895 24 C 2.544337 6.145741 6.715006 4.925366 5.887567 25 C 3.990143 7.181807 7.783820 6.380396 7.346502 26 C 4.704103 8.088053 9.118340 7.340031 8.292389 27 C 6.080046 9.175995 10.173192 8.675130 9.634574 28 C 6.766486 9.453904 10.071071 9.150082 10.118593 29 C 6.301429 8.702607 8.888058 8.409935 9.369521 30 C 4.984772 7.547465 7.664579 7.025166 7.983361 31 C 8.200487 10.720376 11.338246 10.581241 11.550126 32 H 7.355250 6.829648 5.304825 4.624438 3.686683 33 H 7.409140 7.283448 2.645079 4.952330 4.634898 34 H 2.936751 2.589537 4.465345 2.442848 2.777723 35 H 6.137803 2.691805 4.500753 6.010277 6.337974 36 H 3.746803 5.601664 3.115528 3.330551 4.068681 37 H 2.445987 6.533582 8.117850 5.261509 6.111751 38 H 4.425633 8.115846 9.442078 7.187681 8.107196 39 H 6.779940 9.955579 11.187288 9.467582 10.414207 40 H 7.129243 9.169683 9.041844 9.034081 9.976862 41 H 4.917897 7.101976 6.741473 6.579988 7.511051 42 H 5.279828 6.503944 2.253531 3.356069 3.545598 43 H 4.721273 6.969427 3.798880 2.592535 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624844 6.143113 0.000000 10 N 15.695936 14.237754 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192994 14.599598 13 C 3.609695 2.430552 1.454119 4.890617 12.329521 14 C 4.486902 2.878175 2.439436 3.775236 11.375943 15 C 4.932078 3.737511 3.277562 3.613909 11.001286 16 C 5.572761 4.240838 4.210738 4.032209 11.152849 17 C 6.167281 5.196790 5.145754 4.821199 11.389203 18 C 6.428424 5.860431 5.508004 5.077969 11.242630 19 C 5.632038 5.313739 4.699833 5.040475 11.474497 20 C 4.718757 4.221957 3.484200 4.549810 11.525539 21 C 5.785697 4.342544 3.762044 2.408835 9.953409 22 C 7.089234 5.399680 5.043876 1.299943 8.874827 23 C 9.190050 7.252023 7.174731 2.307193 7.768308 24 C 9.305658 7.567483 7.248439 1.377413 6.864475 25 C 10.635561 8.980050 8.574768 2.458903 5.389582 26 C 11.809489 10.034783 9.735396 3.740012 4.831799 27 C 13.046292 11.337759 10.970956 4.878484 3.509017 28 C 13.225431 11.689851 11.177902 5.072498 2.596077 29 C 12.197636 10.807791 10.191627 4.225050 3.510715 30 C 10.868235 9.433804 8.851378 2.839469 4.834405 31 C 14.588761 13.099157 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196228 33 H 2.150754 3.226493 2.129907 7.328671 14.507679 34 H 5.889638 4.234803 4.478540 4.133287 11.245709 35 H 7.476203 6.945006 6.585427 5.462180 10.934941 36 H 6.035502 4.889721 4.040665 2.560895 9.709129 37 H 10.047586 8.027832 8.066937 3.350035 7.731947 38 H 11.843726 9.940934 9.778395 4.093736 5.635768 39 H 13.956262 12.175581 11.874105 5.844506 3.486047 40 H 12.523181 11.289859 10.572950 4.860294 3.488925 41 H 10.092460 8.809191 8.125925 2.464091 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119322 43 H 4.148919 2.782558 2.084950 5.094640 12.401772 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617666 1.516418 0.000000 15 C 4.669382 4.121850 2.677888 1.554084 0.000000 16 C 5.076651 5.054659 3.893786 2.587352 1.485036 17 C 5.804669 5.750651 4.986981 3.821155 2.457553 18 C 6.367283 5.878468 5.296792 4.361677 2.818460 19 C 5.790372 4.924660 4.472742 3.852774 2.412782 20 C 4.842348 3.857265 3.148130 2.661753 1.475209 21 C 5.490170 4.794193 2.596800 1.472554 1.574314 22 C 6.620573 6.175856 3.877934 2.617416 2.674256 23 C 8.505921 8.401521 6.079233 4.784841 4.870482 24 C 8.805467 8.377699 6.027455 4.829450 4.733789 25 C 10.207315 9.648563 7.302169 6.183552 5.979423 26 C 11.287300 10.867327 8.478192 7.327589 7.201195 27 C 12.581954 12.060352 9.681327 8.578756 8.381062 28 C 12.897487 12.167669 9.859687 8.845015 8.525964 29 C 11.973642 11.100834 8.876578 7.932152 7.531739 30 C 10.607209 9.795986 7.550127 6.561642 6.195912 31 C 14.298458 13.507455 11.221009 10.243214 9.889703 32 H 1.080210 3.134448 4.462126 4.884481 5.443161 33 H 3.150011 1.080287 2.876186 4.058925 4.419181 34 H 5.158956 5.481565 4.171696 2.768380 2.226661 35 H 7.438310 6.928338 6.317247 5.342630 3.791067 36 H 5.962894 4.893757 2.760787 2.185908 2.209893 37 H 9.275913 9.324068 7.023688 5.725014 5.841737 38 H 11.208072 10.977453 8.574720 7.378819 7.371392 39 H 13.433034 12.999593 10.596319 9.473765 9.322416 40 H 12.409223 11.385434 9.264925 8.416927 7.934597 41 H 9.933496 8.985737 6.839108 5.935703 5.484821 42 H 4.143982 2.665994 1.087397 2.175500 2.896548 43 H 3.893548 3.176325 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726961 4.044955 3.616469 2.649924 22 C 3.095915 4.133873 4.643439 4.573460 3.880563 23 C 4.720570 5.567121 6.300262 6.604456 6.139453 24 C 4.841461 5.576973 5.999948 6.180783 5.785549 25 C 6.105068 6.668338 6.902510 7.107743 6.857855 26 C 7.184228 7.737146 8.085417 8.398137 8.165719 27 C 8.393873 8.844659 9.059920 9.373627 9.231194 28 C 8.669924 9.021863 9.011163 9.236485 9.178262 29 C 7.809799 8.134459 7.976007 8.089089 8.044956 30 C 6.494066 6.916415 6.853531 6.941250 6.801720 31 C 10.038477 10.319840 10.226150 10.455890 10.464148 32 H 5.612709 6.269262 6.959903 6.533140 5.690500 33 H 5.522168 6.127725 6.006419 4.885302 3.868618 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381289 4.359028 3.684827 2.728058 37 H 5.538028 6.326398 7.149650 7.561300 7.141941 38 H 7.236514 7.864413 8.396526 8.771462 8.475812 39 H 9.260509 9.713391 10.000874 10.371292 10.228832 40 H 8.305064 8.541638 8.202101 8.234261 8.265135 41 H 5.936111 6.332331 6.118542 6.072532 5.934843 42 H 4.305814 5.242899 5.254459 4.231884 2.933983 43 H 4.676036 5.872256 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097029 4.721654 3.024832 2.507392 1.400824 27 C 7.281675 5.973538 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209429 4.268414 2.793506 29 C 6.486413 5.516681 4.953245 3.764001 2.421446 30 C 5.125062 4.130580 3.771787 2.484877 1.400292 31 C 8.829908 7.726985 6.623695 5.706799 4.231903 32 H 6.320221 7.339356 9.052713 9.475914 10.908693 33 H 4.999400 6.450237 8.783477 8.595307 9.769728 34 H 2.968771 3.076152 4.279154 4.701674 6.052661 35 H 4.842936 5.244581 6.654019 6.264963 6.981853 36 H 1.085542 2.129428 4.483871 3.906918 4.937876 37 H 4.931126 3.482383 1.080023 2.211394 2.944254 38 H 6.291920 4.839891 2.725381 2.734145 2.161374 39 H 8.227239 6.869125 5.071577 4.655328 3.406622 40 H 6.949371 6.155330 5.896407 4.634549 3.406264 41 H 4.466928 3.730119 4.035686 2.673466 2.145541 42 H 2.752524 4.145137 6.480886 6.199316 7.341428 43 H 3.077337 4.102061 6.081188 6.113103 7.381798 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249437 13.639027 12.769220 11.391954 33 H 11.047005 12.169959 12.157112 11.016452 9.767274 34 H 6.985983 8.266548 8.714481 7.997200 6.665110 35 H 8.114432 8.972907 8.842788 7.825049 6.828428 36 H 6.256482 7.319956 7.303550 6.217673 4.927901 37 H 2.914796 4.248421 5.283667 5.309341 4.310929 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874066 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599602 9.713036 9.737731 8.653325 7.387281 43 H 8.470727 9.682884 9.934986 9.031913 7.721404 31 32 33 34 35 31 C 0.000000 32 H 15.054179 0.000000 33 H 13.448189 4.165531 0.000000 34 H 10.112844 5.561697 6.092755 0.000000 35 H 9.972590 8.003779 6.997615 4.185578 0.000000 36 H 8.622638 6.889622 4.865449 3.979352 5.083132 37 H 6.626399 9.743007 9.761303 4.968423 7.445118 38 H 4.587856 11.772495 11.255787 6.877794 8.490715 39 H 2.672164 14.060656 13.148265 9.052601 9.897775 40 H 2.673248 13.250266 11.202940 8.612456 7.985588 41 H 4.602988 10.766429 8.885878 6.258013 6.131309 42 H 11.045234 5.193493 2.568673 4.792613 6.215874 43 H 11.294524 4.798114 3.534787 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605882 2.255523 0.000000 39 H 8.319472 4.703010 2.462462 0.000000 40 H 6.541008 6.331129 4.957396 4.298185 0.000000 41 H 4.124347 4.781600 4.293615 4.957498 2.485962 42 H 2.492206 7.489582 8.827410 10.680005 8.921723 43 H 3.227047 6.963876 8.499274 10.550127 9.473409 41 42 43 41 H 0.000000 42 H 6.571601 0.000000 43 H 7.097953 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636732 0.0617326 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2864.7049085524 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-41758.chk" B after Tr= 0.000008 -0.000006 0.000004 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36331200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2048 1249. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2519 1760. Error on total polarization charges = 0.00603 SCF Done: E(RM062X) = -1754.21487875 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0069 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001536 -0.000000337 -0.000000016 2 9 -0.000000503 -0.000001964 0.000000428 3 9 -0.000001658 0.000001381 -0.000000068 4 8 0.000001085 0.000000744 -0.000000294 5 1 0.000001131 0.000000973 -0.000000217 6 7 -0.000000530 0.000002523 -0.000000416 7 7 0.000000573 0.000001797 -0.000000406 8 7 -0.000000121 0.000002042 -0.000000348 9 7 0.000000360 -0.000000101 -0.000000155 10 7 -0.000000192 -0.000002291 0.000000365 11 6 0.000000239 0.000002045 -0.000000263 12 6 -0.000000794 0.000002610 -0.000000437 13 6 0.000000035 0.000002032 -0.000000370 14 6 0.000000185 0.000000876 -0.000000155 15 6 -0.000000431 0.000000397 0.000000069 16 6 -0.000000255 -0.000000624 0.000000109 17 6 -0.000001026 -0.000001170 0.000000241 18 6 -0.000001792 -0.000000999 0.000000369 19 6 -0.000002070 -0.000000221 0.000000278 20 6 -0.000001580 0.000000529 0.000000031 21 6 -0.000000091 0.000000649 -0.000000078 22 6 0.000000475 0.000000027 -0.000000043 23 6 0.000001554 -0.000001082 -0.000000100 24 6 0.000000815 -0.000000854 -0.000000012 25 6 0.000000597 -0.000001064 0.000000178 26 6 0.000001208 -0.000001656 0.000000310 27 6 0.000001128 -0.000001754 0.000000250 28 6 0.000000186 -0.000001680 0.000000301 29 6 -0.000000563 -0.000001259 0.000000344 30 6 -0.000000250 -0.000000700 0.000000219 31 6 -0.000000017 -0.000002027 0.000000278 32 1 0.000000606 0.000001867 -0.000000388 33 1 -0.000001336 0.000002885 -0.000000341 34 1 0.000000487 -0.000000770 0.000000083 35 1 -0.000002175 -0.000001645 0.000000486 36 1 -0.000000573 0.000001008 -0.000000132 37 1 0.000002174 -0.000001339 0.000000024 38 1 0.000001989 -0.000001680 0.000000077 39 1 0.000001613 -0.000002227 0.000000206 40 1 -0.000001165 -0.000001098 0.000000263 41 1 -0.000000770 -0.000000535 0.000000112 42 1 -0.000000636 0.000002269 -0.000000311 43 1 0.000000552 0.000002422 -0.000000471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002885 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 0.000000258 RMS 0.000000057 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= -8.19D-12 DEPred=-2.74D-12 R= 2.99D+00 Trust test= 2.99D+00 RLast= 1.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 -1 -1 -1 -1 0 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00160 0.00237 0.00388 0.01041 0.01134 Eigenvalues --- 0.01349 0.01578 0.01604 0.01706 0.01805 Eigenvalues --- 0.01853 0.01897 0.01982 0.02062 0.02094 Eigenvalues --- 0.02119 0.02146 0.02156 0.02190 0.02201 Eigenvalues --- 0.02210 0.02230 0.02281 0.02390 0.02457 Eigenvalues --- 0.02508 0.02564 0.02589 0.02631 0.02823 Eigenvalues --- 0.03315 0.03453 0.04763 0.05376 0.05662 Eigenvalues --- 0.05845 0.06055 0.06499 0.07295 0.07399 Eigenvalues --- 0.08400 0.09137 0.09526 0.10573 0.12447 Eigenvalues --- 0.13406 0.14284 0.15814 0.15894 0.15998 Eigenvalues --- 0.16006 0.16011 0.16016 0.16104 0.16163 Eigenvalues --- 0.16637 0.17057 0.17908 0.20798 0.21600 Eigenvalues --- 0.22008 0.22193 0.22872 0.23144 0.23768 Eigenvalues --- 0.23874 0.24367 0.24471 0.24631 0.24989 Eigenvalues --- 0.25142 0.25754 0.26142 0.27272 0.28606 Eigenvalues --- 0.29856 0.30236 0.31474 0.31896 0.33087 Eigenvalues --- 0.33311 0.33662 0.34355 0.34701 0.35016 Eigenvalues --- 0.35146 0.35281 0.35321 0.35410 0.35432 Eigenvalues --- 0.35474 0.35567 0.35703 0.35782 0.35967 Eigenvalues --- 0.36159 0.36356 0.37360 0.40469 0.42471 Eigenvalues --- 0.42522 0.44483 0.45765 0.45821 0.46369 Eigenvalues --- 0.46813 0.47839 0.48398 0.49081 0.49652 Eigenvalues --- 0.50624 0.51545 0.52322 0.53116 0.54308 Eigenvalues --- 0.55247 0.55637 0.57248 0.59218 0.61122 Eigenvalues --- 0.64796 0.67907 1.30123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-6.82897165D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26691 0.73309 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29598 -0.00000 0.00000 -0.00000 -0.00000 3.29598 R2 3.24040 -0.00000 0.00000 -0.00000 -0.00000 3.24040 R3 2.53248 -0.00000 0.00000 -0.00000 -0.00000 2.53248 R4 2.55180 0.00000 -0.00000 0.00000 0.00000 2.55180 R5 1.84803 -0.00000 -0.00000 -0.00000 -0.00000 1.84803 R6 2.60750 -0.00000 0.00000 -0.00000 0.00000 2.60750 R7 2.55952 0.00000 0.00000 -0.00000 0.00000 2.55952 R8 2.49523 -0.00000 0.00000 -0.00000 0.00000 2.49523 R9 2.55231 -0.00000 0.00000 -0.00000 -0.00000 2.55231 R10 2.49665 -0.00000 -0.00000 -0.00000 -0.00000 2.49665 R11 2.53681 0.00000 -0.00000 0.00000 0.00000 2.53681 R12 2.74789 0.00000 -0.00000 0.00000 -0.00000 2.74789 R13 2.45654 -0.00000 0.00000 -0.00000 -0.00000 2.45654 R14 2.60293 0.00000 -0.00000 0.00000 0.00000 2.60293 R15 2.18770 -0.00000 -0.00000 -0.00000 -0.00000 2.18770 R16 2.04130 0.00000 0.00000 0.00000 0.00000 2.04130 R17 2.04145 0.00000 -0.00000 0.00000 0.00000 2.04145 R18 2.86561 0.00000 -0.00000 0.00000 0.00000 2.86561 R19 2.05488 0.00000 -0.00000 0.00000 0.00000 2.05488 R20 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 R21 2.93679 0.00000 -0.00000 0.00000 0.00000 2.93679 R22 2.78272 -0.00000 0.00000 -0.00000 -0.00000 2.78272 R23 2.80631 0.00000 -0.00000 0.00000 0.00000 2.80631 R24 2.78774 0.00000 -0.00000 -0.00000 -0.00000 2.78774 R25 2.97502 0.00000 0.00000 -0.00000 0.00000 2.97502 R26 2.54363 0.00000 -0.00000 0.00000 0.00000 2.54363 R27 2.04636 0.00000 -0.00000 0.00000 0.00000 2.04636 R28 2.75239 0.00000 -0.00000 -0.00000 -0.00000 2.75239 R29 2.53602 -0.00000 0.00000 -0.00000 0.00000 2.53602 R30 2.05640 -0.00000 0.00000 -0.00000 -0.00000 2.05640 R31 2.51117 -0.00000 0.00000 -0.00000 0.00000 2.51117 R32 2.79208 -0.00000 -0.00000 -0.00000 -0.00000 2.79208 R33 2.05138 -0.00000 0.00000 -0.00000 -0.00000 2.05138 R34 2.58512 0.00000 -0.00000 0.00000 0.00000 2.58512 R35 2.04095 -0.00000 0.00000 -0.00000 -0.00000 2.04095 R36 2.78741 0.00000 -0.00000 0.00000 0.00000 2.78741 R37 2.64717 0.00000 -0.00000 0.00000 0.00000 2.64717 R38 2.64617 0.00000 -0.00000 0.00000 0.00000 2.64617 R39 2.61854 -0.00000 0.00000 -0.00000 0.00000 2.61854 R40 2.04984 0.00000 0.00000 -0.00000 0.00000 2.04984 R41 2.64518 -0.00000 -0.00000 0.00000 -0.00000 2.64518 R42 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R43 2.64318 -0.00000 0.00000 -0.00000 0.00000 2.64318 R44 2.71818 -0.00000 0.00000 -0.00000 0.00000 2.71818 R45 2.62076 0.00000 0.00000 -0.00000 0.00000 2.62076 R46 2.04898 -0.00000 0.00000 -0.00000 -0.00000 2.04898 R47 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 A1 1.55237 0.00000 -0.00000 0.00000 0.00000 1.55237 A2 1.87124 -0.00000 0.00000 -0.00000 0.00000 1.87124 A3 1.79422 -0.00000 -0.00000 0.00000 -0.00000 1.79422 A4 1.79382 -0.00000 0.00000 -0.00000 -0.00000 1.79382 A5 1.91075 0.00000 -0.00000 0.00000 0.00000 1.91075 A6 2.09585 -0.00000 -0.00000 -0.00000 -0.00000 2.09585 A7 2.27656 0.00000 0.00000 -0.00000 0.00000 2.27656 A8 1.95004 -0.00000 0.00000 -0.00000 -0.00000 1.95004 A9 2.00036 0.00000 -0.00000 0.00000 0.00000 2.00036 A10 2.15819 -0.00000 -0.00000 0.00000 -0.00000 2.15819 A11 2.12463 -0.00000 0.00000 -0.00000 0.00000 2.12463 A12 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A13 2.21583 0.00000 -0.00000 0.00000 0.00000 2.21583 A14 2.14172 -0.00000 -0.00000 0.00000 0.00000 2.14172 A15 1.92675 0.00000 -0.00000 -0.00000 -0.00000 1.92675 A16 1.88688 0.00000 0.00000 0.00000 0.00000 1.88688 A17 1.90267 -0.00000 -0.00000 0.00000 -0.00000 1.90267 A18 1.95982 -0.00000 0.00000 0.00000 0.00000 1.95982 A19 1.87436 0.00000 0.00000 -0.00000 -0.00000 1.87436 A20 1.91286 0.00000 0.00000 0.00000 0.00000 1.91286 A21 1.97810 0.00000 -0.00000 0.00000 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2.17251 0.00000 -0.00000 0.00000 -0.00000 2.17251 A41 2.06380 -0.00000 -0.00000 0.00000 -0.00000 2.06380 A42 2.13735 -0.00000 -0.00000 -0.00000 -0.00000 2.13735 A43 2.07073 0.00000 0.00000 -0.00000 0.00000 2.07073 A44 2.18266 -0.00000 0.00000 -0.00000 0.00000 2.18266 A45 2.03501 0.00000 -0.00000 -0.00000 -0.00000 2.03501 A46 2.13563 0.00000 0.00000 -0.00000 0.00000 2.13563 A47 1.93790 -0.00000 -0.00000 -0.00000 -0.00000 1.93790 A48 1.94516 -0.00000 0.00000 0.00000 0.00000 1.94516 A49 1.99339 0.00000 -0.00000 0.00000 0.00000 1.99339 A50 2.19265 0.00000 0.00000 0.00000 0.00000 2.19265 A51 2.09708 -0.00000 -0.00000 -0.00000 -0.00000 2.09708 A52 1.93290 -0.00000 0.00000 -0.00000 -0.00000 1.93290 A53 2.10192 0.00000 0.00000 0.00000 0.00000 2.10192 A54 2.24836 0.00000 -0.00000 0.00000 -0.00000 2.24836 A55 1.99598 -0.00000 -0.00000 0.00000 0.00000 1.99598 A56 2.07785 -0.00000 0.00000 -0.00000 -0.00000 2.07785 A57 2.20933 0.00000 -0.00000 -0.00000 -0.00000 2.20933 A58 2.11767 0.00000 -0.00000 0.00000 -0.00000 2.11767 A59 2.08675 0.00000 0.00000 -0.00000 -0.00000 2.08675 A60 2.07876 -0.00000 0.00000 0.00000 0.00000 2.07876 A61 2.10694 -0.00000 -0.00000 -0.00000 -0.00000 2.10694 A62 2.09937 -0.00000 -0.00000 -0.00000 -0.00000 2.09937 A63 2.07683 0.00000 0.00000 0.00000 0.00000 2.07683 A64 2.08809 0.00000 -0.00000 0.00000 0.00000 2.08809 A65 2.10388 -0.00000 0.00000 -0.00000 -0.00000 2.10388 A66 2.09121 0.00000 0.00000 -0.00000 0.00000 2.09121 A67 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 A68 2.09152 -0.00000 0.00000 -0.00000 -0.00000 2.09152 A69 2.09382 -0.00000 -0.00000 0.00000 -0.00000 2.09382 A70 2.08921 0.00000 -0.00000 0.00000 0.00000 2.08921 A71 2.09062 0.00000 -0.00000 0.00000 0.00000 2.09062 A72 2.10335 -0.00000 0.00000 -0.00000 -0.00000 2.10335 A73 2.10550 -0.00000 0.00000 -0.00000 -0.00000 2.10550 A74 2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A75 2.10170 0.00000 -0.00000 0.00000 0.00000 2.10170 A76 3.14104 -0.00000 -0.00000 0.00000 -0.00000 3.14104 A77 3.14170 0.00000 -0.00000 0.00000 -0.00000 3.14170 D1 0.01073 -0.00000 -0.00000 0.00000 -0.00000 0.01073 D2 3.14028 -0.00000 0.00000 -0.00000 -0.00000 3.14028 D3 -0.01208 0.00000 -0.00000 -0.00000 -0.00000 -0.01208 D4 3.12482 0.00000 -0.00000 0.00000 -0.00000 3.12482 D5 -0.87763 0.00000 0.00000 0.00000 0.00000 -0.87763 D6 1.67418 -0.00000 0.00000 -0.00000 0.00000 1.67418 D7 2.89446 0.00000 0.00000 -0.00000 0.00000 2.89447 D8 -0.00761 -0.00000 0.00000 -0.00000 0.00000 -0.00761 D9 3.13398 -0.00000 -0.00000 -0.00000 -0.00000 3.13398 D10 0.00691 0.00000 -0.00000 0.00000 -0.00000 0.00691 D11 -3.12527 -0.00000 0.00000 -0.00000 0.00000 -3.12527 D12 -0.00040 0.00000 -0.00000 0.00000 -0.00000 -0.00040 D13 3.13387 0.00000 0.00000 -0.00000 -0.00000 3.13387 D14 0.00507 -0.00000 0.00000 -0.00000 -0.00000 0.00507 D15 -3.13652 -0.00000 0.00000 -0.00000 0.00000 -3.13652 D16 -0.00435 -0.00000 0.00000 -0.00000 0.00000 -0.00435 D17 3.12830 0.00000 -0.00000 0.00000 -0.00000 3.12830 D18 -3.13763 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-0.00000 0.00000 -0.00000 0.00000 -0.87997 D37 2.89193 -0.00000 0.00000 0.00000 0.00000 2.89194 D38 1.58906 0.00000 -0.00000 0.00000 0.00000 1.58906 D39 -0.04480 -0.00000 -0.00000 -0.00000 -0.00000 -0.04480 D40 -2.56289 -0.00000 -0.00000 0.00000 -0.00000 -2.56289 D41 2.45534 -0.00000 -0.00000 -0.00000 -0.00000 2.45534 D42 -0.06276 -0.00000 -0.00000 0.00000 -0.00000 -0.06276 D43 0.07343 0.00000 0.00000 0.00000 0.00000 0.07343 D44 2.66200 0.00000 0.00000 -0.00000 0.00000 2.66201 D45 -2.38777 0.00000 0.00000 -0.00000 0.00000 -2.38777 D46 0.20081 0.00000 0.00000 -0.00000 0.00000 0.20081 D47 -2.88887 -0.00000 -0.00000 0.00000 0.00000 -2.88887 D48 0.26727 -0.00000 -0.00000 0.00000 0.00000 0.26727 D49 -0.30135 0.00000 0.00000 0.00000 0.00000 -0.30135 D50 2.85479 0.00000 -0.00000 0.00000 0.00000 2.85479 D51 2.27230 -0.00000 -0.00000 0.00000 0.00000 2.27230 D52 -0.85474 -0.00000 -0.00000 0.00000 0.00000 -0.85474 D53 0.09960 -0.00000 -0.00000 -0.00000 -0.00000 0.09959 D54 3.08419 0.00000 0.00000 -0.00000 -0.00000 3.08419 D55 -2.44747 -0.00000 -0.00000 -0.00000 -0.00000 -2.44747 D56 0.53713 0.00000 -0.00000 -0.00000 -0.00000 0.53713 D57 1.27250 -0.00000 -0.00000 -0.00000 -0.00000 1.27250 D58 -2.02609 -0.00000 0.00000 -0.00000 -0.00000 -2.02609 D59 -0.19294 0.00000 0.00000 -0.00000 -0.00000 -0.19294 D60 -2.54970 0.00000 0.00000 -0.00000 -0.00000 -2.54970 D61 2.32719 0.00000 -0.00000 0.00000 -0.00000 2.32719 D62 -0.02958 0.00000 -0.00000 0.00000 -0.00000 -0.02958 D63 3.13768 -0.00000 -0.00000 -0.00000 -0.00000 3.13768 D64 -0.20526 -0.00000 -0.00000 -0.00000 -0.00000 -0.20526 D65 -0.01857 -0.00000 0.00000 -0.00000 0.00000 -0.01857 D66 2.92167 -0.00000 0.00000 -0.00000 -0.00000 2.92167 D67 -2.82308 0.00000 0.00000 -0.00000 -0.00000 -2.82308 D68 0.53505 0.00000 0.00000 -0.00000 -0.00000 0.53505 D69 0.51554 0.00000 0.00000 -0.00000 0.00000 0.51554 D70 -2.40952 0.00000 0.00000 -0.00000 -0.00000 -2.40952 D71 -0.28159 0.00000 -0.00000 0.00000 -0.00000 -0.28159 D72 2.62697 0.00000 -0.00000 0.00000 0.00000 2.62697 D73 2.72278 0.00000 0.00000 -0.00000 0.00000 2.72278 D74 -0.25484 -0.00000 0.00000 -0.00000 0.00000 -0.25484 D75 -0.14203 0.00000 -0.00000 0.00000 -0.00000 -0.14203 D76 2.98686 -0.00000 -0.00000 0.00000 -0.00000 2.98685 D77 1.17457 0.00000 -0.00000 0.00000 -0.00000 1.17457 D78 -1.97973 0.00000 -0.00000 0.00000 -0.00000 -1.97973 D79 -2.75468 0.00000 -0.00000 0.00000 -0.00000 -2.75468 D80 0.37421 0.00000 -0.00000 0.00000 -0.00000 0.37421 D81 0.01156 -0.00000 0.00000 0.00000 0.00000 0.01156 D82 -3.13829 0.00000 -0.00000 0.00000 -0.00000 -3.13829 D83 -3.12483 0.00000 0.00000 -0.00000 0.00000 -3.12483 D84 0.00850 0.00000 0.00000 -0.00000 0.00000 0.00850 D85 -3.00775 0.00000 0.00001 0.00000 0.00001 -3.00774 D86 0.13455 0.00000 0.00001 0.00000 0.00001 0.13456 D87 0.14245 0.00000 0.00001 0.00000 0.00001 0.14246 D88 -2.99843 0.00000 0.00001 0.00000 0.00001 -2.99842 D89 -3.13342 -0.00000 0.00000 0.00000 0.00000 -3.13342 D90 0.01829 0.00000 0.00000 0.00000 0.00000 0.01829 D91 0.00747 -0.00000 0.00000 0.00000 0.00000 0.00747 D92 -3.12401 0.00000 0.00000 0.00000 0.00000 -3.12401 D93 3.13493 -0.00000 -0.00000 -0.00000 -0.00000 3.13493 D94 -0.00541 0.00000 -0.00000 -0.00000 -0.00000 -0.00541 D95 -0.00597 -0.00000 -0.00000 -0.00000 -0.00000 -0.00597 D96 3.13688 0.00000 -0.00000 -0.00000 -0.00000 3.13687 D97 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D98 -3.14053 0.00000 0.00000 0.00000 0.00000 -3.14053 D99 3.12777 -0.00000 -0.00000 0.00000 -0.00000 3.12777 D100 -0.00893 -0.00000 -0.00000 0.00000 -0.00000 -0.00893 D101 -0.00136 -0.00000 0.00000 -0.00000 -0.00000 -0.00136 D102 -3.14008 -0.00000 0.00000 -0.00000 0.00000 -3.14008 D103 3.13537 -0.00000 -0.00000 -0.00000 -0.00000 3.13537 D104 -0.00335 -0.00000 -0.00000 -0.00000 -0.00000 -0.00335 D105 0.00282 -0.00000 0.00000 0.00000 0.00000 0.00282 D106 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14155 -0.00000 -0.00000 0.00000 -0.00000 3.14155 D108 -0.00131 -0.00000 -0.00000 0.00000 0.00000 -0.00131 D109 0.00089 0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14121 0.00000 0.00000 0.00000 0.00000 3.14121 D111 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D112 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 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=-6.226676D-12 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) 1.7442 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7147 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3401 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3504 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9779 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3798 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3544 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3204 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3506 -DE/DX = 0.0 ! ! R10 R(7,11) 1.3212 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3424 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4541 -DE/DX = 0.0 ! ! R13 R(9,22) 1.2999 -DE/DX = 0.0 ! ! R14 R(9,24) 1.3774 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1577 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0802 -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) 1.0874 -DE/DX = 0.0 ! ! R20 R(13,43) 1.0937 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5541 -DE/DX = 0.0 ! ! R22 R(14,21) 1.4726 -DE/DX = 0.0 ! ! R23 R(15,16) 1.485 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4752 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5743 -DE/DX = 0.0 ! ! R26 R(16,17) 1.346 -DE/DX = 0.0 ! ! R27 R(16,34) 1.0829 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4565 -DE/DX = 0.0 ! ! R29 R(18,19) 1.342 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0882 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3289 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4775 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0855 -DE/DX = 0.0 ! ! R34 R(23,24) 1.368 -DE/DX = 0.0 ! ! R35 R(23,37) 1.08 -DE/DX = 0.0 ! ! R36 R(24,25) 1.475 -DE/DX = 0.0 ! ! R37 R(25,26) 1.4008 -DE/DX = 0.0 ! ! R38 R(25,30) 1.4003 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3857 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0847 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3998 -DE/DX = 0.0 ! ! R42 R(27,39) 1.0841 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3987 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4384 -DE/DX = 0.0 ! ! R45 R(29,30) 1.3868 -DE/DX = 0.0 ! ! R46 R(29,40) 1.0843 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0835 -DE/DX = 0.0 ! ! A1 A(22,1,23) 88.9442 -DE/DX = 0.0 ! ! A2 A(5,4,14) 107.2142 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.8011 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7782 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.4778 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.0835 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.437 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.7291 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.6122 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.6552 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.7326 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3288 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.9576 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.7113 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.3948 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.1101 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.0147 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.2894 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.3927 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.5986 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.3365 -DE/DX = 0.0 ! ! A22 A(4,14,15) 115.2525 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.5947 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.4102 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.6305 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.6991 -DE/DX = 0.0 ! ! A27 A(14,15,20) 122.9439 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.3656 -DE/DX = 0.0 ! ! A29 A(16,15,21) 119.0279 -DE/DX = 0.0 ! ! A30 A(20,15,21) 120.6423 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.3902 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.4238 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.1807 -DE/DX = 0.0 ! ! A34 A(2,17,16) 121.0039 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.8726 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.129 -DE/DX = 0.0 ! ! A37 A(17,18,19) 114.9194 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.5635 -DE/DX = 0.0 ! ! A39 A(19,18,35) 125.2021 -DE/DX = 0.0 ! ! A40 A(18,19,20) 124.4755 -DE/DX = 0.0 ! ! A41 A(3,20,15) 118.2472 -DE/DX = 0.0 ! ! A42 A(3,20,19) 122.461 -DE/DX = 0.0 ! ! A43 A(15,20,19) 118.6438 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.0571 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.5974 -DE/DX = 0.0 ! ! A46 A(15,21,22) 122.3624 -DE/DX = 0.0 ! ! A47 A(15,21,36) 111.0336 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.4496 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.2131 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.6294 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.1539 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.7468 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.4311 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.8215 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.3612 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0518 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.5854 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.3335 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.5622 -DE/DX = 0.0 ! ! A60 A(26,25,30) 119.1044 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.7187 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.2852 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.9936 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.6387 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.5433 -DE/DX = 0.0 ! ! A66 A(28,27,39) 119.8174 -DE/DX = 0.0 ! ! A67 A(27,28,29) 120.1975 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.8352 -DE/DX = 0.0 ! ! A69 A(29,28,31) 119.9672 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.7029 -DE/DX = 0.0 ! ! A71 A(28,29,40) 119.7837 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.5133 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.6364 -DE/DX = 0.0 ! ! A74 A(25,30,41) 118.9451 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.4184 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9684 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 180.0062 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.6151 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.9248 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.6919 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 179.0387 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -50.2845 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 95.9235 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 165.8406 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.436 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.564 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.3962 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.0646 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0231 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 179.5577 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.2904 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.7095 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.2495 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.2384 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -179.7729 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) -0.285 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -49.091 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -172.2754 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 68.6478 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 130.3898 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 7.2054 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -111.8715 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.354 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.7052 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.2027 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.768 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 68.3133 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -75.5722 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -150.2214 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -170.9685 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 45.146 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -29.5032 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -50.4188 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 165.6957 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 91.0465 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -2.5667 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -146.8426 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.6803 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -3.5956 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.2074 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 152.5217 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -136.8089 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.5054 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -165.5201 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 15.3135 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -17.2662 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 163.5675 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 130.1933 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -48.9731 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 5.7063 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 176.7109 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -140.2295 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 30.7751 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 72.9087 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -116.0867 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -11.0546 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -146.0873 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 133.338 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -1.6948 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.7758 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.7608 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.0642 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.3993 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -161.7506 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 30.656 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 29.5382 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -138.0552 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -16.1341 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 150.5141 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 156.0038 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.6011 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -8.1378 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 171.1342 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 67.2979 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -113.4302 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -157.8314 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 21.4406 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.6623 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) -179.811 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -179.0395 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.4871 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -172.331 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 7.7098 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 8.1623 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -171.797 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.5316 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 1.048 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.4279 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -178.9926 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.618 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.3101 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.3422 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.7297 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.22 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9393 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.2078 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.5115 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.0777 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.9135 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.6437 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.1922 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.1619 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.9106 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9975 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.075 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0508 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9778 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.8762 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.0509 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.584618 5.330260 7.265208 2 9 0 -1.125411 7.963686 3.821204 3 9 0 3.877726 9.621050 3.833796 4 8 0 3.100378 5.639144 4.899510 5 1 0 3.273666 5.388919 3.970148 6 7 0 5.295560 7.402827 0.961023 7 7 0 4.412870 6.002093 2.487233 8 7 0 4.967167 7.072488 3.096494 9 7 0 2.037912 7.548859 8.475190 10 7 0 -0.336801 9.378608 15.477744 11 6 0 4.632027 6.248129 1.207808 12 6 0 5.484381 7.896135 2.171190 13 6 0 4.926705 7.188445 4.545417 14 6 0 3.519858 6.944317 5.056013 15 6 0 2.407642 8.020049 4.911257 16 6 0 1.048160 7.531990 4.566378 17 6 0 0.103988 8.391360 4.139976 18 6 0 0.340290 9.823175 4.264331 19 6 0 1.629404 10.191014 4.202190 20 6 0 2.656473 9.360467 4.347694 21 6 0 3.044770 7.597283 6.287412 22 6 0 2.261840 6.935266 7.351264 23 6 0 0.958162 5.544112 8.847034 24 6 0 1.299525 6.773128 9.341384 25 6 0 0.947518 7.316332 10.666805 26 6 0 0.338432 6.517496 11.643115 27 6 0 0.004409 7.043550 12.880770 28 6 0 0.282820 8.386618 13.160064 29 6 0 0.896311 9.193161 12.195952 30 6 0 1.224929 8.657239 10.959770 31 6 0 -0.060412 8.936573 14.444091 32 1 0 4.301024 5.570793 0.434177 33 1 0 5.970554 8.826973 2.424556 34 1 0 0.817715 6.479362 4.673697 35 1 0 -0.478022 10.458592 4.597183 36 1 0 3.667900 8.390604 6.688352 37 1 0 0.377282 4.763385 9.315536 38 1 0 0.129750 5.472112 11.442463 39 1 0 -0.466014 6.422468 13.634633 40 1 0 1.110217 10.232254 12.419963 41 1 0 1.700105 9.271594 10.204299 42 1 0 5.298544 8.173768 4.816168 43 1 0 5.571028 6.420318 4.982506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.112764 0.000000 3 F 5.953470 5.270522 0.000000 4 O 2.826563 4.942017 4.194710 0.000000 5 H 3.703207 5.099362 4.277196 0.977934 0.000000 6 N 7.603247 7.051530 3.896613 4.841600 4.147133 7 N 5.592801 6.024939 3.898264 2.770100 1.967945 8 N 5.644039 6.199915 2.868041 2.964835 2.542759 9 N 2.567434 5.642543 5.405685 4.190625 5.146633 10 N 9.355572 11.768553 12.385579 11.734429 12.703459 11 C 6.842607 6.551418 4.340665 4.042954 3.195920 12 C 6.909478 6.812963 2.884602 4.268631 3.796003 13 C 4.692511 6.144395 2.743050 2.420989 2.510331 14 C 3.351250 4.913491 2.964250 1.379832 1.912845 15 C 3.667890 3.697818 2.425959 2.479664 2.925497 16 C 3.524073 2.337960 3.592672 2.811662 3.146604 17 C 4.618406 1.340128 3.980826 4.138833 4.369250 18 C 5.544357 2.408805 3.569267 5.052490 5.324834 19 C 5.745521 3.563024 2.348516 4.834205 5.081098 20 C 5.089531 4.065813 1.350353 3.788113 4.036912 21 C 2.868366 4.858688 3.287807 2.400765 3.209202 22 C 1.744156 4.999244 4.711380 2.897270 3.853170 23 C 1.714746 5.954375 7.090686 4.492334 5.400895 24 C 2.544337 6.145741 6.715006 4.925366 5.887567 25 C 3.990143 7.181807 7.783820 6.380396 7.346502 26 C 4.704103 8.088053 9.118340 7.340031 8.292389 27 C 6.080046 9.175995 10.173192 8.675130 9.634574 28 C 6.766486 9.453904 10.071071 9.150082 10.118593 29 C 6.301429 8.702607 8.888058 8.409935 9.369521 30 C 4.984772 7.547465 7.664579 7.025166 7.983361 31 C 8.200487 10.720376 11.338246 10.581241 11.550126 32 H 7.355250 6.829648 5.304825 4.624438 3.686683 33 H 7.409140 7.283448 2.645079 4.952330 4.634898 34 H 2.936751 2.589537 4.465345 2.442848 2.777723 35 H 6.137803 2.691805 4.500753 6.010277 6.337974 36 H 3.746803 5.601664 3.115528 3.330551 4.068681 37 H 2.445987 6.533582 8.117850 5.261509 6.111751 38 H 4.425633 8.115846 9.442078 7.187681 8.107196 39 H 6.779940 9.955579 11.187288 9.467582 10.414207 40 H 7.129243 9.169683 9.041844 9.034081 9.976862 41 H 4.917897 7.101976 6.741473 6.579988 7.511051 42 H 5.279828 6.503944 2.253531 3.356069 3.545598 43 H 4.721273 6.969427 3.798880 2.592535 2.714134 6 7 8 9 10 6 N 0.000000 7 N 2.251780 0.000000 8 N 2.185681 1.350626 0.000000 9 N 8.191234 6.624844 6.143113 0.000000 10 N 15.695936 14.237754 13.665491 7.617283 0.000000 11 C 1.354439 1.321170 2.087826 7.825355 15.431145 12 C 1.320421 2.198957 1.342420 7.192994 14.599598 13 C 3.609695 2.430552 1.454119 4.890617 12.329521 14 C 4.486902 2.878175 2.439436 3.775236 11.375943 15 C 4.932078 3.737511 3.277562 3.613909 11.001286 16 C 5.572761 4.240838 4.210738 4.032209 11.152849 17 C 6.167281 5.196790 5.145754 4.821199 11.389203 18 C 6.428424 5.860431 5.508004 5.077969 11.242630 19 C 5.632038 5.313739 4.699833 5.040475 11.474497 20 C 4.718757 4.221957 3.484200 4.549810 11.525539 21 C 5.785697 4.342544 3.762044 2.408835 9.953409 22 C 7.089234 5.399680 5.043876 1.299943 8.874827 23 C 9.190050 7.252023 7.174731 2.307193 7.768308 24 C 9.305658 7.567483 7.248439 1.377413 6.864475 25 C 10.635561 8.980050 8.574768 2.458903 5.389582 26 C 11.809489 10.034783 9.735396 3.740012 4.831799 27 C 13.046292 11.337759 10.970956 4.878484 3.509017 28 C 13.225431 11.689851 11.177902 5.072498 2.596077 29 C 12.197636 10.807791 10.191627 4.225050 3.510715 30 C 10.868235 9.433804 8.851378 2.839469 4.834405 31 C 14.588761 13.099157 12.550671 6.477383 1.157680 32 H 2.150120 2.100849 3.128381 8.584423 16.196228 33 H 2.150754 3.226493 2.129907 7.328671 14.507679 34 H 5.889638 4.234803 4.478540 4.133287 11.245709 35 H 7.476203 6.945006 6.585427 5.462180 10.934941 36 H 6.035502 4.889721 4.040665 2.560895 9.709129 37 H 10.047586 8.027832 8.066937 3.350035 7.731947 38 H 11.843726 9.940934 9.778395 4.093736 5.635768 39 H 13.956262 12.175581 11.874105 5.844506 3.486047 40 H 12.523181 11.289859 10.572950 4.860294 3.488925 41 H 10.092460 8.809191 8.125925 2.464091 5.654172 42 H 3.931476 3.305228 2.068794 4.940716 12.119322 43 H 4.148919 2.782558 2.084950 5.094640 12.401772 11 12 13 14 15 11 C 0.000000 12 C 2.090582 0.000000 13 C 3.480037 2.539445 0.000000 14 C 4.065744 3.617666 1.516418 0.000000 15 C 4.669382 4.121850 2.677888 1.554084 0.000000 16 C 5.076651 5.054659 3.893786 2.587352 1.485036 17 C 5.804669 5.750651 4.986981 3.821155 2.457553 18 C 6.367283 5.878468 5.296792 4.361677 2.818460 19 C 5.790372 4.924660 4.472742 3.852774 2.412782 20 C 4.842348 3.857265 3.148130 2.661753 1.475209 21 C 5.490170 4.794193 2.596800 1.472554 1.574314 22 C 6.620573 6.175856 3.877934 2.617416 2.674256 23 C 8.505921 8.401521 6.079233 4.784841 4.870482 24 C 8.805467 8.377699 6.027455 4.829450 4.733789 25 C 10.207315 9.648563 7.302169 6.183552 5.979423 26 C 11.287300 10.867327 8.478192 7.327589 7.201195 27 C 12.581954 12.060352 9.681327 8.578756 8.381062 28 C 12.897487 12.167669 9.859687 8.845015 8.525964 29 C 11.973642 11.100834 8.876578 7.932152 7.531739 30 C 10.607209 9.795986 7.550127 6.561642 6.195912 31 C 14.298458 13.507455 11.221009 10.243214 9.889703 32 H 1.080210 3.134448 4.462126 4.884481 5.443161 33 H 3.150011 1.080287 2.876186 4.058925 4.419181 34 H 5.158956 5.481565 4.171696 2.768380 2.226661 35 H 7.438310 6.928338 6.317247 5.342630 3.791067 36 H 5.962894 4.893757 2.760787 2.185908 2.209893 37 H 9.275913 9.324068 7.023688 5.725014 5.841737 38 H 11.208072 10.977453 8.574720 7.378819 7.371392 39 H 13.433034 12.999593 10.596319 9.473765 9.322416 40 H 12.409223 11.385434 9.264925 8.416927 7.934597 41 H 9.933496 8.985737 6.839108 5.935703 5.484821 42 H 4.143982 2.665994 1.087397 2.175500 2.896548 43 H 3.893548 3.176325 1.093718 2.118320 3.545593 16 17 18 19 20 16 C 0.000000 17 C 1.346030 0.000000 18 C 2.416990 1.456501 0.000000 19 C 2.746067 2.359982 1.342006 0.000000 20 C 2.444958 2.738155 2.363420 1.328854 0.000000 21 C 2.636792 3.726961 4.044955 3.616469 2.649924 22 C 3.095915 4.133873 4.643439 4.573460 3.880563 23 C 4.720570 5.567121 6.300262 6.604456 6.139453 24 C 4.841461 5.576973 5.999948 6.180783 5.785549 25 C 6.105068 6.668338 6.902510 7.107743 6.857855 26 C 7.184228 7.737146 8.085417 8.398137 8.165719 27 C 8.393873 8.844659 9.059920 9.373627 9.231194 28 C 8.669924 9.021863 9.011163 9.236485 9.178262 29 C 7.809799 8.134459 7.976007 8.089089 8.044956 30 C 6.494066 6.916415 6.853531 6.941250 6.801720 31 C 10.038477 10.319840 10.226150 10.455890 10.464148 32 H 5.612709 6.269262 6.959903 6.533140 5.690500 33 H 5.522168 6.127725 6.006419 4.885302 3.868618 34 H 1.082889 2.109503 3.402440 3.828514 3.433377 35 H 3.300785 2.195728 1.088200 2.160754 3.330643 36 H 3.478941 4.381289 4.359028 3.684827 2.728058 37 H 5.538028 6.326398 7.149650 7.561300 7.141941 38 H 7.236514 7.864413 8.396526 8.771462 8.475812 39 H 9.260509 9.713391 10.000874 10.371292 10.228832 40 H 8.305064 8.541638 8.202101 8.234261 8.265135 41 H 5.936111 6.332331 6.118542 6.072532 5.934843 42 H 4.305814 5.242899 5.254459 4.231884 2.933983 43 H 4.676036 5.872256 6.281387 5.510303 4.188328 21 22 23 24 25 21 C 0.000000 22 C 1.477507 0.000000 23 C 3.888587 2.423265 0.000000 24 C 3.612736 2.216510 1.367987 0.000000 25 C 4.863793 3.586847 2.540166 1.475033 0.000000 26 C 6.097029 4.721654 3.024832 2.507392 1.400824 27 C 7.281675 5.973538 4.407832 3.778585 2.421881 28 C 7.448810 6.305958 5.209429 4.268414 2.793506 29 C 6.486413 5.516681 4.953245 3.764001 2.421446 30 C 5.125062 4.130580 3.771787 2.484877 1.400292 31 C 8.829908 7.726985 6.623695 5.706799 4.231903 32 H 6.320221 7.339356 9.052713 9.475914 10.908693 33 H 4.999400 6.450237 8.783477 8.595307 9.769728 34 H 2.968771 3.076152 4.279154 4.701674 6.052661 35 H 4.842936 5.244581 6.654019 6.264963 6.981853 36 H 1.085542 2.129428 4.483871 3.906918 4.937876 37 H 4.931126 3.482383 1.080023 2.211394 2.944254 38 H 6.291920 4.839891 2.725381 2.734145 2.161374 39 H 8.227239 6.869125 5.071577 4.655328 3.406622 40 H 6.949371 6.155330 5.896407 4.634549 3.406264 41 H 4.466928 3.730119 4.035686 2.673466 2.145541 42 H 2.752524 4.145137 6.480886 6.199316 7.341428 43 H 3.077337 4.102061 6.081188 6.113103 7.381798 26 27 28 29 30 26 C 0.000000 27 C 1.385674 0.000000 28 C 2.407871 1.399768 0.000000 29 C 2.788556 2.425963 1.398713 0.000000 30 C 2.414817 2.789965 2.408755 1.386848 0.000000 31 C 3.722429 2.455955 1.438397 2.456682 3.724329 32 H 11.926386 13.249437 13.639027 12.769220 11.391954 33 H 11.047005 12.169959 12.157112 11.016452 9.767274 34 H 6.985983 8.266548 8.714481 7.997200 6.665110 35 H 8.114432 8.972907 8.842788 7.825049 6.828428 36 H 6.256482 7.319956 7.303550 6.217673 4.927901 37 H 2.914796 4.248421 5.283667 5.309341 4.310929 38 H 1.084729 2.133976 3.386433 3.873186 3.402565 39 H 2.149955 1.084136 2.154960 3.406240 3.874066 40 H 3.872799 3.406316 2.153767 1.084274 2.150813 41 H 3.392551 3.873379 3.395354 2.149167 1.083494 42 H 8.599602 9.713036 9.737731 8.653325 7.387281 43 H 8.470727 9.682884 9.934986 9.031913 7.721404 31 32 33 34 35 31 C 0.000000 32 H 15.054179 0.000000 33 H 13.448189 4.165531 0.000000 34 H 10.112844 5.561697 6.092755 0.000000 35 H 9.972590 8.003779 6.997615 4.185578 0.000000 36 H 8.622638 6.889622 4.865449 3.979352 5.083132 37 H 6.626399 9.743007 9.761303 4.968423 7.445118 38 H 4.587856 11.772495 11.255787 6.877794 8.490715 39 H 2.672164 14.060656 13.148265 9.052601 9.897775 40 H 2.673248 13.250266 11.202940 8.612456 7.985588 41 H 4.602988 10.766429 8.885878 6.258013 6.131309 42 H 11.045234 5.193493 2.568673 4.792613 6.215874 43 H 11.294524 4.798114 3.534787 4.763700 7.283346 36 37 38 39 40 36 H 0.000000 37 H 5.557605 0.000000 38 H 6.605882 2.255523 0.000000 39 H 8.319472 4.703010 2.462462 0.000000 40 H 6.541008 6.331129 4.957396 4.298185 0.000000 41 H 4.124347 4.781600 4.293615 4.957498 2.485962 42 H 2.492206 7.489582 8.827410 10.680005 8.921723 43 H 3.227047 6.963876 8.499274 10.550127 9.473409 41 42 43 41 H 0.000000 42 H 6.571601 0.000000 43 H 7.097953 1.782275 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3256891 0.0636732 0.0617326 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.97476 -25.28545 -25.27319 -19.67583 -14.87158 Alpha occ. eigenvalues -- -14.81112 -14.77976 -14.76915 -14.76705 -10.66495 Alpha occ. eigenvalues -- -10.66096 -10.65027 -10.64165 -10.63277 -10.62708 Alpha occ. eigenvalues -- -10.61397 -10.61332 -10.60973 -10.60372 -10.60083 Alpha occ. eigenvalues -- -10.59480 -10.59473 -10.59076 -10.58697 -10.58038 Alpha occ. eigenvalues -- -10.57896 -10.57838 -10.57384 -10.56855 -10.54993 Alpha occ. eigenvalues -- -8.32016 -6.23984 -6.23755 -6.23568 -1.38150 Alpha occ. eigenvalues -- -1.37294 -1.22218 -1.19519 -1.09618 -1.03220 Alpha occ. eigenvalues -- -1.02032 -1.01586 -0.98590 -0.96774 -0.95363 Alpha occ. eigenvalues -- -0.91088 -0.90651 -0.86621 -0.86415 -0.85695 Alpha occ. eigenvalues -- -0.84763 -0.81572 -0.75102 -0.73558 -0.73156 Alpha occ. eigenvalues -- -0.71773 -0.71116 -0.70835 -0.69792 -0.66588 Alpha occ. eigenvalues -- -0.65296 -0.64330 -0.64043 -0.63753 -0.62121 Alpha occ. eigenvalues -- -0.61672 -0.59952 -0.59673 -0.57872 -0.57239 Alpha occ. eigenvalues -- -0.56955 -0.56464 -0.55163 -0.54231 -0.53786 Alpha occ. eigenvalues -- -0.53387 -0.52469 -0.51570 -0.51172 -0.51104 Alpha occ. eigenvalues -- -0.50648 -0.49507 -0.49414 -0.48002 -0.47834 Alpha occ. eigenvalues -- -0.47486 -0.46418 -0.45463 -0.44835 -0.44419 Alpha occ. eigenvalues -- -0.44210 -0.43128 -0.42250 -0.41984 -0.40435 Alpha occ. eigenvalues -- -0.39906 -0.39386 -0.36815 -0.36593 -0.35945 Alpha occ. eigenvalues -- -0.35720 -0.34882 -0.34243 -0.33468 -0.32748 Alpha occ. eigenvalues -- -0.30993 -0.28679 -0.27038 Alpha virt. eigenvalues -- -0.06691 -0.03421 -0.00023 0.01748 0.03352 Alpha virt. eigenvalues -- 0.04666 0.06213 0.07799 0.08253 0.08503 Alpha virt. eigenvalues -- 0.09257 0.10891 0.12344 0.13863 0.14601 Alpha virt. eigenvalues -- 0.15157 0.15335 0.16350 0.17018 0.17406 Alpha virt. eigenvalues -- 0.17734 0.18633 0.19064 0.19916 0.20263 Alpha virt. eigenvalues -- 0.20365 0.21424 0.22012 0.22947 0.23109 Alpha virt. eigenvalues -- 0.23887 0.24228 0.24638 0.25401 0.26950 Alpha virt. eigenvalues -- 0.27397 0.28255 0.28896 0.29168 0.29468 Alpha virt. eigenvalues -- 0.30923 0.31951 0.33201 0.34058 0.34200 Alpha virt. eigenvalues -- 0.35920 0.36449 0.36786 0.38700 0.39293 Alpha virt. eigenvalues -- 0.39877 0.40614 0.41902 0.43287 0.44018 Alpha virt. eigenvalues -- 0.44965 0.46693 0.47431 0.49596 0.50979 Alpha virt. eigenvalues -- 0.51585 0.52536 0.53652 0.53962 0.54146 Alpha virt. eigenvalues -- 0.54894 0.55496 0.55876 0.56624 0.57038 Alpha virt. eigenvalues -- 0.57822 0.58023 0.58433 0.58962 0.59222 Alpha virt. eigenvalues -- 0.59911 0.60273 0.60607 0.61505 0.61820 Alpha virt. eigenvalues -- 0.62270 0.62556 0.63055 0.63536 0.64156 Alpha virt. eigenvalues -- 0.64549 0.64603 0.64765 0.66275 0.66541 Alpha virt. eigenvalues -- 0.67596 0.67827 0.69247 0.69436 0.69928 Alpha virt. eigenvalues -- 0.70531 0.70788 0.71066 0.71679 0.72351 Alpha virt. eigenvalues -- 0.72804 0.73552 0.74594 0.75296 0.75452 Alpha virt. eigenvalues -- 0.76671 0.77593 0.78122 0.78658 0.79961 Alpha virt. eigenvalues -- 0.80464 0.80921 0.81905 0.82231 0.82561 Alpha virt. eigenvalues -- 0.83221 0.83888 0.84166 0.84458 0.86441 Alpha virt. eigenvalues -- 0.86825 0.87052 0.87345 0.88046 0.88600 Alpha virt. eigenvalues -- 0.88955 0.89088 0.89863 0.90006 0.90680 Alpha virt. eigenvalues -- 0.90978 0.91599 0.92088 0.92719 0.93111 Alpha virt. eigenvalues -- 0.93847 0.95074 0.95252 0.95747 0.97169 Alpha virt. eigenvalues -- 0.97756 0.97848 0.98794 1.00058 1.00976 Alpha virt. eigenvalues -- 1.02066 1.02817 1.03631 1.04215 1.04752 Alpha virt. eigenvalues -- 1.05429 1.06690 1.07239 1.08363 1.09032 Alpha virt. eigenvalues -- 1.11347 1.13506 1.14491 1.15240 1.15399 Alpha virt. eigenvalues -- 1.18038 1.18649 1.18809 1.20705 1.21892 Alpha virt. eigenvalues -- 1.23139 1.23880 1.25173 1.26340 1.27483 Alpha virt. eigenvalues -- 1.28330 1.28910 1.29364 1.29633 1.31923 Alpha virt. eigenvalues -- 1.32944 1.34159 1.35935 1.36820 1.37152 Alpha virt. eigenvalues -- 1.38156 1.38856 1.39530 1.39950 1.40954 Alpha virt. eigenvalues -- 1.42196 1.42789 1.43378 1.43600 1.44057 Alpha virt. eigenvalues -- 1.44404 1.45374 1.46669 1.47333 1.48025 Alpha virt. eigenvalues -- 1.48430 1.49153 1.49518 1.51166 1.52407 Alpha virt. eigenvalues -- 1.52517 1.53956 1.55554 1.56742 1.56999 Alpha virt. eigenvalues -- 1.57126 1.57334 1.58089 1.58999 1.60125 Alpha virt. eigenvalues -- 1.62566 1.65162 1.66393 1.68816 1.69570 Alpha virt. eigenvalues -- 1.70141 1.70776 1.71598 1.74826 1.75590 Alpha virt. eigenvalues -- 1.76200 1.77298 1.78723 1.79795 1.81501 Alpha virt. eigenvalues -- 1.81907 1.82486 1.84215 1.84600 1.84699 Alpha virt. eigenvalues -- 1.85802 1.85895 1.86602 1.87213 1.89049 Alpha virt. eigenvalues -- 1.90416 1.90915 1.91318 1.91820 1.93306 Alpha virt. eigenvalues -- 1.93901 1.95695 1.95773 1.96642 1.97080 Alpha virt. eigenvalues -- 1.98023 1.98308 1.98628 1.99808 2.00662 Alpha virt. eigenvalues -- 2.01086 2.01200 2.01678 2.02072 2.03397 Alpha virt. eigenvalues -- 2.04514 2.05059 2.05259 2.05922 2.07039 Alpha virt. eigenvalues -- 2.07980 2.09124 2.09896 2.10705 2.11824 Alpha virt. eigenvalues -- 2.13061 2.14320 2.14751 2.15357 2.15515 Alpha virt. eigenvalues -- 2.17980 2.18700 2.19058 2.20703 2.21750 Alpha virt. eigenvalues -- 2.22379 2.23108 2.23934 2.26176 2.26992 Alpha virt. eigenvalues -- 2.28179 2.29399 2.30443 2.30604 2.31226 Alpha virt. eigenvalues -- 2.32041 2.32573 2.33037 2.33443 2.35097 Alpha virt. eigenvalues -- 2.36900 2.37936 2.38811 2.40108 2.40739 Alpha virt. eigenvalues -- 2.41625 2.41778 2.42561 2.43327 2.43919 Alpha virt. eigenvalues -- 2.44944 2.46439 2.47087 2.47382 2.49102 Alpha virt. eigenvalues -- 2.49776 2.50647 2.51158 2.51700 2.52247 Alpha virt. eigenvalues -- 2.52740 2.55108 2.55665 2.56211 2.58218 Alpha virt. eigenvalues -- 2.58283 2.59780 2.60555 2.60901 2.61359 Alpha virt. eigenvalues -- 2.61611 2.63188 2.64069 2.64143 2.64773 Alpha virt. eigenvalues -- 2.65615 2.65897 2.66710 2.68395 2.68919 Alpha virt. eigenvalues -- 2.69223 2.70297 2.71299 2.72043 2.74789 Alpha virt. eigenvalues -- 2.75451 2.77050 2.78327 2.79128 2.80528 Alpha virt. eigenvalues -- 2.81914 2.84454 2.85746 2.86037 2.86405 Alpha virt. eigenvalues -- 2.87164 2.88348 2.90347 2.90877 2.93034 Alpha virt. eigenvalues -- 2.95481 2.96801 2.97673 3.02745 3.04690 Alpha virt. eigenvalues -- 3.05400 3.05779 3.05974 3.09364 3.12171 Alpha virt. eigenvalues -- 3.12805 3.16590 3.18130 3.19554 3.19969 Alpha virt. eigenvalues -- 3.23724 3.26034 3.26465 3.28970 3.35273 Alpha virt. eigenvalues -- 3.38889 3.39505 3.41036 3.44456 3.46268 Alpha virt. eigenvalues -- 3.49095 3.50712 3.52301 3.56507 3.58262 Alpha virt. eigenvalues -- 3.78140 3.82582 4.00428 4.03013 4.06013 Alpha virt. eigenvalues -- 4.07043 4.08694 4.12654 4.13853 4.16537 Alpha virt. eigenvalues -- 4.16781 4.18624 4.20360 4.22903 4.28918 Alpha virt. eigenvalues -- 4.31922 4.36832 4.38187 4.40589 4.43480 Alpha virt. eigenvalues -- 4.43762 4.44925 4.47760 4.54947 4.64629 Alpha virt. eigenvalues -- 4.70139 4.72762 4.78428 4.91523 5.15443 Alpha virt. eigenvalues -- 5.42935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.280753 -0.000011 0.000000 0.005733 -0.000180 0.000000 2 F -0.000011 9.096141 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.118689 0.000014 0.000009 -0.000179 4 O 0.005733 -0.000000 0.000014 8.204124 0.290160 -0.000014 5 H -0.000180 0.000000 0.000009 0.290160 0.315641 0.000245 6 N 0.000000 0.000000 -0.000179 -0.000014 0.000245 6.738009 7 N 0.000017 -0.000000 -0.000045 -0.021246 0.050776 -0.067667 8 N -0.000009 0.000000 -0.005150 -0.003257 -0.005564 -0.081335 9 N -0.087522 0.000000 -0.000000 0.000082 0.000002 0.000000 10 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C -0.000000 -0.000000 0.000032 0.000305 -0.000424 0.462993 12 C 0.000000 -0.000000 0.005679 -0.000248 0.000884 0.515348 13 C 0.000420 0.000000 0.001078 -0.048315 -0.006704 0.004758 14 C 0.000428 -0.000014 -0.002853 0.249636 -0.027233 -0.000313 15 C -0.002141 0.002935 -0.062919 -0.056533 -0.003329 -0.000069 16 C 0.002026 -0.043382 0.001482 0.000179 0.000844 -0.000000 17 C 0.000811 0.279719 0.000080 0.000967 -0.000008 0.000000 18 C -0.000004 -0.041597 0.002279 -0.000025 -0.000001 -0.000000 19 C -0.000036 0.003834 -0.039254 -0.000025 -0.000003 0.000002 20 C -0.000184 0.000098 0.259803 0.001268 0.000084 0.000005 21 C -0.072184 0.000001 0.002140 -0.043555 0.006415 0.000003 22 C 0.327813 0.000001 -0.000006 -0.002754 0.000029 0.000000 23 C 0.298111 0.000000 0.000000 0.000390 -0.000002 0.000000 24 C -0.074376 -0.000000 0.000000 0.000009 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-0.000167 -0.000164 -0.010851 0.000000 25 C -0.006120 -0.034857 0.002549 0.002694 -0.037815 0.000000 26 C 0.002656 0.371408 -0.027046 0.000553 0.004339 -0.000000 27 C 0.000122 -0.030970 0.378333 0.003776 0.000516 -0.000000 28 C -0.000000 0.003372 -0.038877 -0.039925 0.003417 0.000000 29 C 0.000003 0.000567 0.003713 0.379056 -0.033468 -0.000000 30 C -0.000203 0.004540 0.000590 -0.026957 0.377414 -0.000000 31 C 0.000000 -0.000202 -0.004684 -0.004855 -0.000178 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000004 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.001282 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 0.000067 0.001510 37 H 0.476716 0.001744 -0.000000 0.000000 -0.000008 0.000000 38 H 0.001744 0.551887 -0.004111 0.000015 -0.000130 0.000000 39 H -0.000000 -0.004111 0.524362 -0.000129 0.000014 0.000000 40 H 0.000000 0.000015 -0.000129 0.524357 -0.003935 -0.000000 41 H -0.000008 -0.000130 0.000014 -0.003935 0.521944 0.000000 42 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.506450 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.019631 43 1 S 0.000049 2 F -0.000000 3 F 0.000306 4 O 0.000031 5 H 0.000120 6 N -0.000142 7 N 0.000255 8 N -0.042416 9 N -0.000003 10 N 0.000000 11 C 0.000158 12 C 0.000933 13 C 0.386800 14 C -0.041409 15 C 0.005682 16 C -0.000082 17 C -0.000000 18 C 0.000000 19 C 0.000002 20 C 0.000055 21 C -0.003599 22 C -0.000071 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 -0.000006 34 H -0.000008 35 H -0.000000 36 H 0.000596 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.019631 43 H 0.518026 Mulliken charges: 1 1 S 0.339798 2 F -0.296969 3 F -0.290877 4 O -0.586490 5 H 0.378145 6 N -0.504557 7 N -0.336616 8 N -0.284488 9 N -0.497991 10 N -0.495211 11 C 0.223735 12 C 0.286052 13 C -0.093114 14 C 0.296193 15 C -0.128780 16 C -0.136338 17 C 0.326249 18 C -0.173225 19 C -0.105435 20 C 0.331281 21 C -0.157230 22 C 0.088172 23 C -0.391357 24 C 0.252754 25 C 0.066747 26 C -0.151192 27 C -0.111037 28 C 0.047636 29 C -0.105417 30 C -0.143362 31 C 0.250760 32 H 0.171635 33 H 0.191383 34 H 0.170176 35 H 0.171335 36 H 0.199063 37 H 0.190551 38 H 0.142845 39 H 0.164885 40 H 0.164975 41 H 0.163800 42 H 0.177160 43 H 0.194355 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.339798 2 F -0.296969 3 F -0.290877 4 O -0.208344 6 N -0.504557 7 N -0.336616 8 N -0.284488 9 N -0.497991 10 N -0.495211 11 C 0.395370 12 C 0.477436 13 C 0.278401 14 C 0.296193 15 C -0.128780 16 C 0.033839 17 C 0.326249 18 C -0.001890 19 C -0.105435 20 C 0.331281 21 C 0.041833 22 C 0.088172 23 C -0.200805 24 C 0.252754 25 C 0.066747 26 C -0.008347 27 C 0.053849 28 C 0.047636 29 C 0.059558 30 C 0.020438 31 C 0.250760 Electronic spatial extent (au): = 99970.4816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7715 Y= -4.0976 Z= -2.7791 Tot= 5.6741 Quadrupole moment (field-independent basis, Debye-Ang): XX= -159.8993 YY= -233.9636 ZZ= -289.8659 XY= 22.8444 XZ= 27.8237 YZ= -63.6264 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 68.0103 YY= -6.0540 ZZ= -61.9563 XY= 22.8444 XZ= 27.8237 YZ= -63.6264 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -967.3295 YYY= -4639.8173 ZZZ= -6119.2163 XYY= -180.7298 XXY= -1190.8645 XXZ= -1088.2247 XZZ= -169.1890 YZZ= -2825.7466 YYZ= -1997.8476 XYZ= 267.7661 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7460.7243 YYYY= -69337.2060 ZZZZ= -113637.1954 XXXY= -6879.7706 XXXZ= -3941.0222 YYYX= -6558.2814 YYYZ= -36211.4487 ZZZX= -2871.7089 ZZZY= -56358.5981 XXYY= -10579.9793 XXZZ= -12216.9813 YYZZ= -37732.9248 XXYZ= -8214.6098 YYXZ= 813.7225 ZZXY= -470.7305 N-N= 2.864704908552D+03 E-N=-9.835127438197D+03 KE= 1.742183715518D+03 ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Apr 2 12:09:19 2023. Job cpu time: 1 days 12 hours 38 minutes 14.5 seconds. Elapsed time: 0 days 9 hours 10 minutes 16.6 seconds. File lengths (MBytes): RWF= 348 Int= 0 D2E= 0 Chk= 26 Scr= 1